Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/533250/Gau-19586.inp" -scrdir="/scratch/webmo-13362/533250/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19587. 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 14-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ------------------------------------------ C4H8Br(+1) S,S-bromonium of trans-2-butene ------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 Br 1 B4 2 A3 3 D2 0 C 3 B5 1 A4 2 D3 0 H 6 B6 3 A5 1 D4 0 H 6 B7 3 A6 1 D5 0 H 6 B8 3 A7 1 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 Variables: B1 1.1143 B2 1.77524 B3 1.1143 B4 1.90101 B5 1.51743 B6 1.11323 B7 1.1135 B8 1.11341 B9 1.51743 B10 1.11341 B11 1.11323 B12 1.1135 A1 111.9153 A2 111.9153 A3 116.54728 A4 112.26856 A5 110.39157 A6 110.49549 A7 110.27275 A8 121.98958 A9 110.27275 A10 110.39157 A11 110.49549 D1 141.17616 D2 -68.80091 D3 -0.2487 D4 -54.12479 D5 66.32809 D6 -173.62484 D7 137.12897 D8 49.37961 D9 168.87966 D10 -70.66746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1143 estimate D2E/DX2 ! ! R2 R(1,3) 1.7752 estimate D2E/DX2 ! ! R3 R(1,5) 1.901 estimate D2E/DX2 ! ! R4 R(1,10) 1.5174 estimate D2E/DX2 ! ! R5 R(3,4) 1.1143 estimate D2E/DX2 ! ! R6 R(3,5) 1.901 estimate D2E/DX2 ! ! R7 R(3,6) 1.5174 estimate D2E/DX2 ! ! R8 R(6,7) 1.1132 estimate D2E/DX2 ! ! R9 R(6,8) 1.1135 estimate D2E/DX2 ! ! R10 R(6,9) 1.1134 estimate D2E/DX2 ! ! R11 R(10,11) 1.1134 estimate D2E/DX2 ! ! R12 R(10,12) 1.1132 estimate D2E/DX2 ! ! R13 R(10,13) 1.1135 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.9153 estimate D2E/DX2 ! ! A2 A(2,1,5) 116.5473 estimate D2E/DX2 ! ! A3 A(2,1,10) 121.9896 estimate D2E/DX2 ! ! A4 A(3,1,10) 112.2686 estimate D2E/DX2 ! ! A5 A(5,1,10) 116.4598 estimate D2E/DX2 ! ! A6 A(1,3,4) 111.9153 estimate D2E/DX2 ! ! A7 A(1,3,6) 112.2686 estimate D2E/DX2 ! ! A8 A(4,3,5) 116.5473 estimate D2E/DX2 ! ! A9 A(4,3,6) 121.9896 estimate D2E/DX2 ! ! A10 A(5,3,6) 116.4598 estimate D2E/DX2 ! ! A11 A(3,6,7) 110.3916 estimate D2E/DX2 ! ! A12 A(3,6,8) 110.4955 estimate D2E/DX2 ! ! A13 A(3,6,9) 110.2727 estimate D2E/DX2 ! ! A14 A(7,6,8) 108.8443 estimate D2E/DX2 ! ! A15 A(7,6,9) 108.1946 estimate D2E/DX2 ! ! A16 A(8,6,9) 108.581 estimate D2E/DX2 ! ! A17 A(1,10,11) 110.2727 estimate D2E/DX2 ! ! A18 A(1,10,12) 110.3916 estimate D2E/DX2 ! ! A19 A(1,10,13) 110.4955 estimate D2E/DX2 ! ! A20 A(11,10,12) 108.1946 estimate D2E/DX2 ! ! A21 A(11,10,13) 108.581 estimate D2E/DX2 ! ! A22 A(12,10,13) 108.8443 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 141.1762 estimate D2E/DX2 ! ! D2 D(2,1,3,6) -0.2487 estimate D2E/DX2 ! ! D3 D(10,1,3,4) -0.2487 estimate D2E/DX2 ! ! D4 D(10,1,3,6) -141.6736 estimate D2E/DX2 ! ! D5 D(2,1,10,11) 49.3796 estimate D2E/DX2 ! ! D6 D(2,1,10,12) 168.8797 estimate D2E/DX2 ! ! D7 D(2,1,10,13) -70.6675 estimate D2E/DX2 ! ! D8 D(3,1,10,11) -173.6248 estimate D2E/DX2 ! ! D9 D(3,1,10,12) -54.1248 estimate D2E/DX2 ! ! D10 D(3,1,10,13) 66.3281 estimate D2E/DX2 ! ! D11 D(5,1,10,11) -104.7117 estimate D2E/DX2 ! ! D12 D(5,1,10,12) 14.7883 estimate D2E/DX2 ! ! D13 D(5,1,10,13) 135.2412 estimate D2E/DX2 ! ! D14 D(1,3,6,7) -54.1248 estimate D2E/DX2 ! ! D15 D(1,3,6,8) 66.3281 estimate D2E/DX2 ! ! D16 D(1,3,6,9) -173.6248 estimate D2E/DX2 ! ! D17 D(4,3,6,7) 168.8797 estimate D2E/DX2 ! ! D18 D(4,3,6,8) -70.6675 estimate D2E/DX2 ! ! D19 D(4,3,6,9) 49.3796 estimate D2E/DX2 ! ! D20 D(5,3,6,7) 14.7883 estimate D2E/DX2 ! ! D21 D(5,3,6,8) 135.2412 estimate D2E/DX2 ! ! D22 D(5,3,6,9) -104.7117 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= 67 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 1 0 0.000000 0.000000 1.114304 3 6 0 1.646953 0.000000 -0.662582 4 1 0 1.732194 -0.648106 -1.565004 5 35 0 0.614945 1.585497 -0.849629 6 6 0 2.704538 0.006095 0.425564 7 1 0 2.535002 0.854171 1.126502 8 1 0 2.677509 -0.946892 1.000852 9 1 0 3.717574 0.121909 -0.021689 10 6 0 -0.943223 -0.875609 -0.803880 11 1 0 -1.986395 -0.762290 -0.431536 12 1 0 -0.923727 -0.582905 -1.877767 13 1 0 -0.650027 -1.946337 -0.717565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114304 0.000000 3 C 1.775237 2.422762 0.000000 4 H 2.422762 3.255646 1.114304 0.000000 5 Br 1.901007 2.597882 1.901007 2.597882 0.000000 6 C 2.737822 2.790865 1.517427 2.309933 2.913250 7 H 2.902559 2.675068 2.172340 3.185207 2.850710 8 H 3.011207 2.842276 2.173859 2.750729 3.753857 9 H 3.719635 3.889177 2.170962 2.629920 3.529005 10 C 1.517427 2.309933 2.737822 2.790865 2.913250 11 H 2.170962 2.629920 3.719635 3.889177 3.529005 12 H 2.172340 3.185207 2.902559 2.675068 2.850710 13 H 2.173859 2.750729 3.011207 2.842276 3.753857 6 7 8 9 10 6 C 0.000000 7 H 1.113234 0.000000 8 H 1.113496 1.811057 0.000000 9 H 1.113413 1.803615 1.808220 0.000000 10 C 3.949063 4.337806 4.046213 4.830103 0.000000 11 H 4.830103 5.048115 4.882399 5.786627 1.113413 12 H 4.337806 4.801419 4.624699 5.048115 1.113234 13 H 4.046213 4.624699 3.876125 4.882399 1.113496 11 12 13 11 H 0.000000 12 H 1.803615 0.000000 13 H 1.808220 1.811057 0.000000 Stoichiometry C4H8Br(1+) Framework group C2[C2(Br),X(C4H8)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596280 -0.657508 -0.733723 2 1 0 1.597917 -0.310597 -1.077307 3 6 0 -0.596280 0.657508 -0.733723 4 1 0 -1.597917 0.310597 -1.077307 5 35 0 -0.000000 0.000000 0.947337 6 6 0 -0.000000 1.974531 -1.194683 7 1 0 0.900311 2.225499 -0.589914 8 1 0 0.292296 1.915894 -2.267529 9 1 0 -0.740713 2.796892 -1.073212 10 6 0 0.000000 -1.974531 -1.194683 11 1 0 0.740713 -2.796892 -1.073212 12 1 0 -0.900311 -2.225499 -0.589914 13 1 0 -0.292296 -1.915894 -2.267529 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4360152 3.2841990 1.8770414 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted cartesian basis functions of B symmetry. There are 56 symmetry adapted basis functions of A symmetry. There are 50 symmetry adapted basis functions of B symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 350.0502677290 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 106 RedAO= T EigKep= 7.29D-04 NBF= 56 50 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 56 50 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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 (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=27267710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.59401105 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.19128 -62.15276 -56.67204 -56.67091 -56.66795 Alpha occ. eigenvalues -- -10.48002 -10.47995 -10.37919 -10.37918 -8.86457 Alpha occ. eigenvalues -- -6.81520 -6.81169 -6.80150 -2.93337 -2.93324 Alpha occ. eigenvalues -- -2.92479 -2.92197 -2.92012 -1.12602 -0.93781 Alpha occ. eigenvalues -- -0.93721 -0.81471 -0.79610 -0.67866 -0.67156 Alpha occ. eigenvalues -- -0.61559 -0.61346 -0.59110 -0.57842 -0.57062 Alpha occ. eigenvalues -- -0.55849 -0.52042 -0.48285 Alpha virt. eigenvalues -- -0.25948 -0.19345 -0.13481 -0.07434 -0.07382 Alpha virt. eigenvalues -- -0.04342 -0.04001 -0.01166 0.00474 0.00977 Alpha virt. eigenvalues -- 0.01232 0.03678 0.04278 0.10178 0.19146 Alpha virt. eigenvalues -- 0.20326 0.21872 0.22981 0.25765 0.29670 Alpha virt. eigenvalues -- 0.30256 0.31444 0.35677 0.36108 0.42861 Alpha virt. eigenvalues -- 0.45664 0.48846 0.49935 0.51758 0.55553 Alpha virt. eigenvalues -- 0.57055 0.63672 0.66221 0.66937 0.69384 Alpha virt. eigenvalues -- 0.70108 0.70890 0.71825 0.74945 0.75445 Alpha virt. eigenvalues -- 0.77400 0.80888 0.90715 1.05589 1.17004 Alpha virt. eigenvalues -- 1.21014 1.28500 1.30757 1.38299 1.44802 Alpha virt. eigenvalues -- 1.62955 1.65277 1.69606 1.71682 1.77637 Alpha virt. eigenvalues -- 1.80081 1.83941 1.92551 1.97054 1.98570 Alpha virt. eigenvalues -- 2.07141 2.13312 2.13433 2.16653 2.21537 Alpha virt. eigenvalues -- 2.36659 2.43642 3.85312 3.97968 4.17284 Alpha virt. eigenvalues -- 4.17637 8.40571 73.90639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.184745 0.362841 0.243406 -0.022916 0.164252 -0.030299 2 H 0.362841 0.434011 -0.022916 0.000599 -0.026432 0.003155 3 C 0.243406 -0.022916 5.184745 0.362841 0.164252 0.333839 4 H -0.022916 0.000599 0.362841 0.434011 -0.026432 -0.023945 5 Br 0.164252 -0.026432 0.164252 -0.026432 34.466100 -0.045003 6 C -0.030299 0.003155 0.333839 -0.023945 -0.045003 5.111486 7 H -0.002866 0.000982 -0.035330 0.002697 -0.001399 0.376092 8 H -0.006357 0.000433 -0.029216 0.000449 0.004448 0.370054 9 H 0.003201 -0.000011 -0.031719 -0.002365 -0.001311 0.373850 10 C 0.333839 -0.023945 -0.030299 0.003155 -0.045003 0.000548 11 H -0.031719 -0.002365 0.003201 -0.000011 -0.001311 -0.000063 12 H -0.035330 0.002697 -0.002866 0.000982 -0.001399 0.000101 13 H -0.029216 0.000449 -0.006357 0.000433 0.004448 0.000260 7 8 9 10 11 12 1 C -0.002866 -0.006357 0.003201 0.333839 -0.031719 -0.035330 2 H 0.000982 0.000433 -0.000011 -0.023945 -0.002365 0.002697 3 C -0.035330 -0.029216 -0.031719 -0.030299 0.003201 -0.002866 4 H 0.002697 0.000449 -0.002365 0.003155 -0.000011 0.000982 5 Br -0.001399 0.004448 -0.001311 -0.045003 -0.001311 -0.001399 6 C 0.376092 0.370054 0.373850 0.000548 -0.000063 0.000101 7 H 0.496402 -0.021021 -0.020871 0.000101 0.000002 -0.000001 8 H -0.021021 0.473415 -0.021793 0.000260 -0.000011 -0.000004 9 H -0.020871 -0.021793 0.474823 -0.000063 0.000001 0.000002 10 C 0.000101 0.000260 -0.000063 5.111486 0.373850 0.376092 11 H 0.000002 -0.000011 0.000001 0.373850 0.474823 -0.020871 12 H -0.000001 -0.000004 0.000002 0.376092 -0.020871 0.496402 13 H -0.000004 0.000076 -0.000011 0.370054 -0.021793 -0.021021 13 1 C -0.029216 2 H 0.000449 3 C -0.006357 4 H 0.000433 5 Br 0.004448 6 C 0.000260 7 H -0.000004 8 H 0.000076 9 H -0.000011 10 C 0.370054 11 H -0.021793 12 H -0.021021 13 H 0.473415 Mulliken charges: 1 1 C -0.133579 2 H 0.270502 3 C -0.133579 4 H 0.270502 5 Br 0.344792 6 C -0.470074 7 H 0.205216 8 H 0.229270 9 H 0.226270 10 C -0.470074 11 H 0.226270 12 H 0.205216 13 H 0.229270 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.136923 3 C 0.136923 5 Br 0.344792 6 C 0.190682 10 C 0.190682 Electronic spatial extent (au): = 676.0167 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.0383 Tot= 2.0383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2695 YY= -32.1912 ZZ= -33.2365 XY= -1.2860 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0371 YY= 2.0412 ZZ= 0.9959 XY= -1.2860 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 24.8017 XYY= -0.0000 XXY= 0.0000 XXZ= 5.5511 XZZ= -0.0000 YZZ= 0.0000 YYZ= -1.5349 XYZ= 0.1638 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -81.1934 YYYY= -380.7450 ZZZZ= -273.1617 XXXY= 9.3440 XXXZ= 0.0000 YYYX= 2.5371 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -80.9697 XXZZ= -61.7231 YYZZ= -106.3651 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.4743 N-N= 3.500502677290D+02 E-N=-7.179801269557D+03 KE= 2.711000912280D+03 Symmetry A KE= 1.966983503450D+03 Symmetry B KE= 7.440174088299D+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 0.060278859 -0.053614057 -0.014906735 2 1 -0.001570861 0.009113048 -0.018192420 3 6 -0.047018824 -0.047204131 0.047866679 4 1 -0.002001539 0.018048486 0.009312647 5 35 -0.007348741 0.055873660 -0.018266473 6 6 0.011708844 0.009864779 -0.004532671 7 1 0.003182505 -0.010904858 -0.005960213 8 1 -0.000985812 0.008432462 -0.008648338 9 1 -0.009815492 -0.001045838 0.006333916 10 6 -0.014003513 0.007581961 -0.001171097 11 1 0.010242662 -0.002202002 -0.005272117 12 1 -0.000988857 -0.005773803 0.011412877 13 1 -0.001679232 0.011830293 0.002023945 ------------------------------------------------------------------- Cartesian Forces: Max 0.060278859 RMS 0.022194268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060667952 RMS 0.012168941 Search for a local minimum. Step number 1 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00535 0.00535 0.02063 0.02224 0.03417 Eigenvalues --- 0.05723 0.05723 0.05772 0.05772 0.10374 Eigenvalues --- 0.12163 0.13941 0.14049 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17407 Eigenvalues --- 0.20073 0.20906 0.21595 0.30616 0.30616 Eigenvalues --- 0.32149 0.32149 0.32233 0.32233 0.32241 Eigenvalues --- 0.32241 0.32260 0.32260 RFO step: Lambda=-4.51287310D-02 EMin= 5.35424957D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.03686440 RMS(Int)= 0.00575710 Iteration 2 RMS(Cart)= 0.01035589 RMS(Int)= 0.00080926 Iteration 3 RMS(Cart)= 0.00002152 RMS(Int)= 0.00080904 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00080904 ClnCor: largest displacement from symmetrization is 1.99D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10573 -0.01819 0.00000 -0.03428 -0.03428 2.07145 R2 3.35471 -0.06067 0.00000 -0.24218 -0.24306 3.11165 R3 3.59238 0.02733 0.00000 0.09325 0.09362 3.68600 R4 2.86752 -0.00631 0.00000 -0.01241 -0.01241 2.85512 R5 2.10573 -0.01819 0.00000 -0.03428 -0.03428 2.07145 R6 3.59238 0.02733 0.00000 0.09325 0.09362 3.68600 R7 2.86752 -0.00631 0.00000 -0.01241 -0.01241 2.85512 R8 2.10371 -0.01254 0.00000 -0.02357 -0.02357 2.08014 R9 2.10420 -0.01166 0.00000 -0.02192 -0.02192 2.08228 R10 2.10405 -0.01158 0.00000 -0.02177 -0.02177 2.08227 R11 2.10405 -0.01158 0.00000 -0.02177 -0.02177 2.08227 R12 2.10371 -0.01254 0.00000 -0.02357 -0.02357 2.08014 R13 2.10420 -0.01166 0.00000 -0.02192 -0.02192 2.08228 A1 1.95329 -0.00633 0.00000 -0.00736 -0.00777 1.94552 A2 2.03413 -0.00567 0.00000 -0.03176 -0.03241 2.00173 A3 2.12912 -0.00020 0.00000 -0.00725 -0.00897 2.12015 A4 1.95946 0.00756 0.00000 0.04409 0.04548 2.00493 A5 2.03261 -0.00059 0.00000 -0.00385 -0.00614 2.02647 A6 1.95329 -0.00633 0.00000 -0.00736 -0.00777 1.94552 A7 1.95946 0.00756 0.00000 0.04409 0.04548 2.00493 A8 2.03413 -0.00567 0.00000 -0.03176 -0.03241 2.00173 A9 2.12912 -0.00020 0.00000 -0.00725 -0.00897 2.12015 A10 2.03261 -0.00059 0.00000 -0.00385 -0.00614 2.02647 A11 1.92670 0.00424 0.00000 0.01587 0.01582 1.94251 A12 1.92851 -0.00583 0.00000 -0.02177 -0.02171 1.90680 A13 1.92462 0.00293 0.00000 0.01041 0.01033 1.93495 A14 1.89969 0.00043 0.00000 0.00038 0.00047 1.90016 A15 1.88835 -0.00211 0.00000 -0.00294 -0.00311 1.88524 A16 1.89510 0.00033 0.00000 -0.00194 -0.00191 1.89318 A17 1.92462 0.00293 0.00000 0.01041 0.01033 1.93495 A18 1.92670 0.00424 0.00000 0.01587 0.01582 1.94251 A19 1.92851 -0.00583 0.00000 -0.02177 -0.02171 1.90680 A20 1.88835 -0.00211 0.00000 -0.00294 -0.00311 1.88524 A21 1.89510 0.00033 0.00000 -0.00194 -0.00191 1.89318 A22 1.89969 0.00043 0.00000 0.00038 0.00047 1.90016 D1 2.46399 0.00129 0.00000 0.04236 0.04299 2.50698 D2 -0.00434 0.00020 0.00000 0.01130 0.01191 0.00757 D3 -0.00434 0.00020 0.00000 0.01130 0.01191 0.00757 D4 -2.47267 -0.00089 0.00000 -0.01975 -0.01917 -2.49184 D5 0.86184 -0.00592 0.00000 -0.04924 -0.04897 0.81286 D6 2.94751 -0.00398 0.00000 -0.03619 -0.03580 2.91170 D7 -1.23338 -0.00448 0.00000 -0.03954 -0.03924 -1.27262 D8 -3.03033 -0.00691 0.00000 -0.01146 -0.01066 -3.04099 D9 -0.94466 -0.00496 0.00000 0.00158 0.00251 -0.94215 D10 1.15764 -0.00546 0.00000 -0.00177 -0.00093 1.15671 D11 -1.82756 0.01130 0.00000 0.06343 0.06220 -1.76536 D12 0.25810 0.01325 0.00000 0.07647 0.07537 0.33348 D13 2.36040 0.01275 0.00000 0.07312 0.07194 2.43234 D14 -0.94466 -0.00496 0.00000 0.00158 0.00251 -0.94215 D15 1.15764 -0.00546 0.00000 -0.00177 -0.00093 1.15671 D16 -3.03033 -0.00691 0.00000 -0.01146 -0.01066 -3.04099 D17 2.94751 -0.00398 0.00000 -0.03619 -0.03580 2.91170 D18 -1.23338 -0.00448 0.00000 -0.03954 -0.03924 -1.27262 D19 0.86184 -0.00592 0.00000 -0.04924 -0.04897 0.81286 D20 0.25810 0.01325 0.00000 0.07647 0.07537 0.33348 D21 2.36040 0.01275 0.00000 0.07312 0.07194 2.43234 D22 -1.82756 0.01130 0.00000 0.06343 0.06220 -1.76536 Item Value Threshold Converged? Maximum Force 0.060668 0.000450 NO RMS Force 0.012169 0.000300 NO Maximum Displacement 0.112506 0.001800 NO RMS Displacement 0.043401 0.001200 NO Predicted change in Energy=-2.331107D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058070 -0.027144 -0.028254 2 1 0 0.049694 -0.007414 1.067700 3 6 0 1.594860 -0.018302 -0.619470 4 1 0 1.682199 -0.638404 -1.519148 5 35 0 0.607115 1.645033 -0.869092 6 6 0 2.679997 0.004138 0.431568 7 1 0 2.539262 0.840086 1.133753 8 1 0 2.659248 -0.942314 0.995454 9 1 0 3.673567 0.112377 -0.032402 10 6 0 -0.918520 -0.874883 -0.809481 11 1 0 -1.942332 -0.753189 -0.420682 12 1 0 -0.924006 -0.599092 -1.875121 13 1 0 -0.633811 -1.935358 -0.717254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096164 0.000000 3 C 1.646614 2.287837 0.000000 4 H 2.287837 3.123300 1.096164 0.000000 5 Br 1.950547 2.606235 1.950547 2.606235 0.000000 6 C 2.662126 2.706157 1.510862 2.283364 2.946369 7 H 2.873789 2.630697 2.168528 3.155689 2.896985 8 H 2.941367 2.772909 2.143525 2.714813 3.792380 9 H 3.618191 3.789067 2.163966 2.596080 3.528770 10 C 1.510862 2.283364 2.662126 2.706157 2.946369 11 H 2.163966 2.596080 3.618191 3.789067 3.528770 12 H 2.168528 3.155689 2.873789 2.630697 2.896985 13 H 2.143525 2.714813 2.941367 2.772909 3.792380 6 7 8 9 10 6 C 0.000000 7 H 1.100763 0.000000 8 H 1.101894 1.791780 0.000000 9 H 1.101892 1.782169 1.788213 0.000000 10 C 3.906687 4.321289 4.007837 4.760861 0.000000 11 H 4.760861 5.003946 4.818272 5.695462 1.101892 12 H 4.321289 4.808200 4.604097 5.003946 1.100763 13 H 4.007837 4.604097 3.842362 4.818272 1.101894 11 12 13 11 H 0.000000 12 H 1.782169 0.000000 13 H 1.788213 1.791780 0.000000 Stoichiometry C4H8Br(1+) Framework group C2[C2(Br),X(C4H8)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547512 -0.614870 -0.786155 2 1 0 1.538134 -0.269990 -1.104434 3 6 0 -0.547512 0.614870 -0.786155 4 1 0 -1.538134 0.269990 -1.104434 5 35 0 0.000000 0.000000 0.982121 6 6 0 0.000000 1.953344 -1.223676 7 1 0 0.886038 2.234868 -0.634302 8 1 0 0.281762 1.900407 -2.287621 9 1 0 -0.756170 2.745502 -1.101780 10 6 0 -0.000000 -1.953344 -1.223676 11 1 0 0.756170 -2.745502 -1.101780 12 1 0 -0.886038 -2.234868 -0.634302 13 1 0 -0.281762 -1.900407 -2.287621 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4102883 3.2643711 1.8419180 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted cartesian basis functions of B symmetry. There are 56 symmetry adapted basis functions of A symmetry. There are 50 symmetry adapted basis functions of B symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 348.0894813899 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 106 RedAO= T EigKep= 7.33D-04 NBF= 56 50 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 56 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/533250/Gau-19587.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000000 0.000000 -0.001502 Ang= -0.17 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Keep R1 ints in memory in symmetry-blocked form, NReq=27267710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.62194662 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0064 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 0.058376686 -0.041183255 -0.020026423 2 1 -0.005576256 0.009394922 -0.006097829 3 6 -0.048475541 -0.034096750 0.044637307 4 1 0.002739839 0.012170812 -0.000952540 5 35 -0.005247524 0.039897768 -0.013043561 6 6 0.009426009 0.008835882 -0.008301676 7 1 0.000373457 -0.005161896 -0.001455412 8 1 -0.000812207 0.001912850 -0.003791637 9 1 -0.004176768 -0.000616247 0.003062471 10 6 -0.011838501 0.009506680 0.002305041 11 1 0.004426694 -0.001283982 -0.002441240 12 1 0.000734542 -0.003262399 0.004209521 13 1 0.000049568 0.003885615 0.001895977 ------------------------------------------------------------------- Cartesian Forces: Max 0.058376686 RMS 0.018765615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049883295 RMS 0.008851756 Search for a local minimum. Step number 2 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.79D-02 DEPred=-2.33D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-01 DXNew= 5.0454D-01 1.0949D+00 Trust test= 1.20D+00 RLast= 3.65D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00533 0.00535 0.01632 0.02314 0.03525 Eigenvalues --- 0.05530 0.05640 0.05822 0.05827 0.06632 Eigenvalues --- 0.09485 0.14136 0.14222 0.15986 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16083 0.17864 Eigenvalues --- 0.19514 0.21030 0.21627 0.30594 0.30616 Eigenvalues --- 0.32149 0.32188 0.32220 0.32233 0.32241 Eigenvalues --- 0.32253 0.32260 0.37686 RFO step: Lambda=-5.94590166D-03 EMin= 5.33235495D-03 Quartic linear search produced a step of 1.48997. Iteration 1 RMS(Cart)= 0.05630979 RMS(Int)= 0.04116411 Iteration 2 RMS(Cart)= 0.05348412 RMS(Int)= 0.01335146 Iteration 3 RMS(Cart)= 0.02084866 RMS(Int)= 0.00592733 Iteration 4 RMS(Cart)= 0.00007688 RMS(Int)= 0.00592668 Iteration 5 RMS(Cart)= 0.00000083 RMS(Int)= 0.00592668 ClnCor: largest displacement from symmetrization is 4.43D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07145 -0.00588 -0.05108 0.03457 -0.01651 2.05494 R2 3.11165 -0.04988 -0.36215 -0.14735 -0.51456 2.59709 R3 3.68600 0.01904 0.13949 0.01978 0.16098 3.84698 R4 2.85512 -0.00377 -0.01848 -0.00065 -0.01914 2.83598 R5 2.07145 -0.00588 -0.05108 0.03457 -0.01651 2.05494 R6 3.68600 0.01904 0.13949 0.01978 0.16098 3.84698 R7 2.85512 -0.00377 -0.01848 -0.00065 -0.01914 2.83598 R8 2.08014 -0.00490 -0.03511 0.01754 -0.01757 2.06257 R9 2.08228 -0.00357 -0.03266 0.02359 -0.00907 2.07321 R10 2.08227 -0.00512 -0.03244 0.01182 -0.02062 2.06165 R11 2.08227 -0.00512 -0.03244 0.01182 -0.02062 2.06165 R12 2.08014 -0.00490 -0.03511 0.01754 -0.01757 2.06257 R13 2.08228 -0.00357 -0.03266 0.02359 -0.00907 2.07321 A1 1.94552 -0.00133 -0.01158 0.06161 0.04838 1.99390 A2 2.00173 -0.00370 -0.04829 -0.01688 -0.07567 1.92605 A3 2.12015 -0.00247 -0.01337 -0.03200 -0.06050 2.05965 A4 2.00493 0.00570 0.06776 0.01691 0.09072 2.09565 A5 2.02647 -0.00141 -0.00915 -0.01322 -0.03564 1.99082 A6 1.94552 -0.00133 -0.01158 0.06161 0.04838 1.99390 A7 2.00493 0.00570 0.06776 0.01691 0.09072 2.09565 A8 2.00173 -0.00370 -0.04829 -0.01688 -0.07567 1.92605 A9 2.12015 -0.00247 -0.01337 -0.03200 -0.06050 2.05965 A10 2.02647 -0.00141 -0.00915 -0.01322 -0.03564 1.99082 A11 1.94251 0.00203 0.02357 -0.01224 0.01102 1.95354 A12 1.90680 -0.00406 -0.03235 -0.00510 -0.03731 1.86948 A13 1.93495 0.00191 0.01539 0.00321 0.01834 1.95329 A14 1.90016 0.00045 0.00070 -0.00308 -0.00230 1.89786 A15 1.88524 -0.00063 -0.00464 0.01273 0.00748 1.89272 A16 1.89318 0.00029 -0.00285 0.00493 0.00226 1.89544 A17 1.93495 0.00191 0.01539 0.00321 0.01834 1.95329 A18 1.94251 0.00203 0.02357 -0.01224 0.01102 1.95354 A19 1.90680 -0.00406 -0.03235 -0.00510 -0.03731 1.86948 A20 1.88524 -0.00063 -0.00464 0.01273 0.00748 1.89272 A21 1.89318 0.00029 -0.00285 0.00493 0.00226 1.89544 A22 1.90016 0.00045 0.00070 -0.00308 -0.00230 1.89786 D1 2.50698 0.00227 0.06406 0.06993 0.14209 2.64907 D2 0.00757 0.00089 0.01775 0.02222 0.04348 0.05106 D3 0.00757 0.00089 0.01775 0.02222 0.04348 0.05106 D4 -2.49184 -0.00050 -0.02856 -0.02548 -0.05513 -2.54696 D5 0.81286 -0.00632 -0.07297 -0.08080 -0.14875 0.66412 D6 2.91170 -0.00446 -0.05334 -0.07072 -0.11866 2.79305 D7 -1.27262 -0.00528 -0.05847 -0.08563 -0.13884 -1.41146 D8 -3.04099 -0.00386 -0.01589 0.01211 0.00000 -3.04099 D9 -0.94215 -0.00200 0.00374 0.02219 0.03009 -0.91206 D10 1.15671 -0.00282 -0.00139 0.00728 0.00991 1.16662 D11 -1.76536 0.00926 0.09268 0.04251 0.12577 -1.63959 D12 0.33348 0.01112 0.11230 0.05258 0.15586 0.48934 D13 2.43234 0.01030 0.10718 0.03767 0.13568 2.56802 D14 -0.94215 -0.00200 0.00374 0.02219 0.03009 -0.91206 D15 1.15671 -0.00282 -0.00139 0.00728 0.00991 1.16662 D16 -3.04099 -0.00386 -0.01589 0.01211 0.00000 -3.04099 D17 2.91170 -0.00446 -0.05334 -0.07072 -0.11866 2.79305 D18 -1.27262 -0.00528 -0.05847 -0.08563 -0.13884 -1.41146 D19 0.81286 -0.00632 -0.07297 -0.08080 -0.14875 0.66412 D20 0.33348 0.01112 0.11230 0.05258 0.15586 0.48934 D21 2.43234 0.01030 0.10718 0.03767 0.13568 2.56802 D22 -1.76536 0.00926 0.09268 0.04251 0.12577 -1.63959 Item Value Threshold Converged? Maximum Force 0.049883 0.000450 NO RMS Force 0.008852 0.000300 NO Maximum Displacement 0.243134 0.001800 NO RMS Displacement 0.077413 0.001200 NO Predicted change in Energy=-3.776563D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186731 -0.087380 -0.074515 2 1 0 0.097533 -0.002183 1.005895 3 6 0 1.480715 -0.068429 -0.537128 4 1 0 1.629880 -0.609575 -1.468478 5 35 0 0.596016 1.729414 -0.896679 6 6 0 2.624897 -0.004552 0.431878 7 1 0 2.513481 0.818084 1.140505 8 1 0 2.630319 -0.950343 0.987813 9 1 0 3.583691 0.105567 -0.076868 10 6 0 -0.863059 -0.868941 -0.808893 11 1 0 -1.857031 -0.711601 -0.387586 12 1 0 -0.893353 -0.614128 -1.869764 13 1 0 -0.604479 -1.930399 -0.708609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087429 0.000000 3 C 1.374323 2.073282 0.000000 4 H 2.073282 2.973135 1.087429 0.000000 5 Br 2.035733 2.620439 2.035733 2.620439 0.000000 6 C 2.491576 2.591730 1.500735 2.228781 2.981284 7 H 2.776671 2.554948 2.160316 3.102539 2.942330 8 H 2.800780 2.704503 2.103523 2.674016 3.856267 9 H 3.402437 3.652025 2.159774 2.503075 3.497881 10 C 1.500735 2.228781 2.491576 2.591730 2.981284 11 H 2.159774 2.503075 3.402437 3.652025 3.497881 12 H 2.160316 3.102539 2.776671 2.554948 2.942330 13 H 2.103523 2.674016 2.800780 2.704503 3.856267 6 7 8 9 10 6 C 0.000000 7 H 1.091464 0.000000 8 H 1.097093 1.778848 0.000000 9 H 1.090979 1.770601 1.776910 0.000000 10 C 3.801646 4.248202 3.929181 4.610761 0.000000 11 H 4.610761 4.876101 4.699471 5.510514 1.090979 12 H 4.248202 4.766494 4.549181 4.876101 1.091464 13 H 3.929181 4.549181 3.781835 4.699471 1.097093 11 12 13 11 H 0.000000 12 H 1.770601 0.000000 13 H 1.776910 1.778848 0.000000 Stoichiometry C4H8Br(1+) Framework group C2[C2(Br),X(C4H8)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.687162 -0.881114 2 1 0 0.961626 -1.133648 -1.122829 3 6 0 -0.000000 0.687162 -0.881114 4 1 0 -0.961626 1.133648 -1.122829 5 35 0 -0.000000 -0.000000 1.035137 6 6 0 1.241752 1.439160 -1.261584 7 1 0 2.110513 1.107069 -0.690389 8 1 0 1.424012 1.244090 -2.325700 9 1 0 1.125990 2.514674 -1.119794 10 6 0 -1.241752 -1.439160 -1.261584 11 1 0 -1.125990 -2.514674 -1.119794 12 1 0 -2.110513 -1.107069 -0.690389 13 1 0 -1.424012 -1.244090 -2.325700 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7035109 3.0206311 1.8044841 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted cartesian basis functions of B symmetry. There are 56 symmetry adapted basis functions of A symmetry. There are 50 symmetry adapted basis functions of B symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 346.8791559767 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 106 RedAO= T EigKep= 7.39D-04 NBF= 56 50 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 56 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/533250/Gau-19587.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.938069 0.000000 0.000000 0.346448 Ang= 40.54 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Keep R1 ints in memory in symmetry-blocked form, NReq=27267710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.64028481 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0063 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 -0.063592180 -0.019190546 0.025642855 2 1 -0.007595219 0.007275353 0.001838191 3 6 0.068087141 -0.014985372 -0.014469908 4 1 0.005799716 0.006376144 -0.006301201 5 35 -0.002369515 0.018015802 -0.005889808 6 6 0.005844932 0.004028108 -0.004914557 7 1 -0.001222355 -0.000800124 0.002707797 8 1 0.001184501 -0.001422793 0.000059302 9 1 0.000556462 -0.000436236 -0.000538397 10 6 -0.006983547 0.004628965 0.002084347 11 1 -0.000478447 -0.000156924 0.000732316 12 1 0.001579099 -0.001912257 -0.001821053 13 1 -0.000810589 -0.001420120 0.000870116 ------------------------------------------------------------------- Cartesian Forces: Max 0.068087141 RMS 0.016724711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078760720 RMS 0.011196772 Search for a local minimum. Step number 3 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.83D-02 DEPred=-3.78D-02 R= 4.86D-01 Trust test= 4.86D-01 RLast= 7.89D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00534 0.00535 0.02129 0.02480 0.03754 Eigenvalues --- 0.05455 0.05485 0.06012 0.06016 0.07826 Eigenvalues --- 0.11221 0.14719 0.15955 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.16714 0.19065 Eigenvalues --- 0.21445 0.21776 0.28936 0.30616 0.30833 Eigenvalues --- 0.32149 0.32193 0.32216 0.32233 0.32241 Eigenvalues --- 0.32253 0.32260 0.38249 RFO step: Lambda=-2.17725202D-02 EMin= 5.34101851D-03 Quartic linear search produced a step of -0.24584. Iteration 1 RMS(Cart)= 0.09996622 RMS(Int)= 0.00504963 Iteration 2 RMS(Cart)= 0.00461598 RMS(Int)= 0.00134261 Iteration 3 RMS(Cart)= 0.00001481 RMS(Int)= 0.00134247 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00134247 ClnCor: largest displacement from symmetrization is 2.82D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05494 0.00302 0.00406 -0.00810 -0.00404 2.05090 R2 2.59709 0.07876 0.12650 0.08449 0.21073 2.80782 R3 3.84698 0.01054 -0.03957 0.10685 0.06737 3.91434 R4 2.83598 0.00318 0.00470 -0.00186 0.00284 2.83882 R5 2.05494 0.00302 0.00406 -0.00810 -0.00404 2.05090 R6 3.84698 0.01054 -0.03957 0.10685 0.06737 3.91434 R7 2.83598 0.00318 0.00470 -0.00186 0.00284 2.83882 R8 2.06257 0.00128 0.00432 -0.00865 -0.00433 2.05823 R9 2.07321 0.00126 0.00223 -0.00613 -0.00390 2.06931 R10 2.06165 0.00070 0.00507 -0.01002 -0.00495 2.05670 R11 2.06165 0.00070 0.00507 -0.01002 -0.00495 2.05670 R12 2.06257 0.00128 0.00432 -0.00865 -0.00433 2.05823 R13 2.07321 0.00126 0.00223 -0.00613 -0.00390 2.06931 A1 1.99390 0.00295 -0.01189 0.06328 0.04832 2.04222 A2 1.92605 0.00053 0.01860 -0.09774 -0.07701 1.84904 A3 2.05965 -0.00787 0.01487 -0.04443 -0.03277 2.02688 A4 2.09565 0.00883 -0.02230 0.07584 0.05038 2.14603 A5 1.99082 0.00504 0.00876 -0.01517 -0.00519 1.98563 A6 1.99390 0.00295 -0.01189 0.06328 0.04832 2.04222 A7 2.09565 0.00883 -0.02230 0.07584 0.05038 2.14603 A8 1.92605 0.00053 0.01860 -0.09774 -0.07701 1.84904 A9 2.05965 -0.00787 0.01487 -0.04443 -0.03277 2.02688 A10 1.99082 0.00504 0.00876 -0.01517 -0.00519 1.98563 A11 1.95354 0.00070 -0.00271 0.01334 0.01062 1.96415 A12 1.86948 0.00031 0.00917 -0.02085 -0.01168 1.85781 A13 1.95329 -0.00033 -0.00451 0.00934 0.00478 1.95808 A14 1.89786 -0.00087 0.00057 -0.00714 -0.00653 1.89134 A15 1.89272 0.00078 -0.00184 0.01066 0.00876 1.90148 A16 1.89544 -0.00067 -0.00056 -0.00681 -0.00741 1.88803 A17 1.95329 -0.00033 -0.00451 0.00934 0.00478 1.95808 A18 1.95354 0.00070 -0.00271 0.01334 0.01062 1.96415 A19 1.86948 0.00031 0.00917 -0.02085 -0.01168 1.85781 A20 1.89272 0.00078 -0.00184 0.01066 0.00876 1.90148 A21 1.89544 -0.00067 -0.00056 -0.00681 -0.00741 1.88803 A22 1.89786 -0.00087 0.00057 -0.00714 -0.00653 1.89134 D1 2.64907 0.00772 -0.03493 0.25393 0.22288 2.87195 D2 0.05106 0.00312 -0.01069 0.09335 0.08280 0.13386 D3 0.05106 0.00312 -0.01069 0.09335 0.08280 0.13386 D4 -2.54696 -0.00149 0.01355 -0.06723 -0.05727 -2.60423 D5 0.66412 -0.00339 0.03657 -0.12407 -0.08708 0.57703 D6 2.79305 -0.00211 0.02917 -0.09376 -0.06415 2.72890 D7 -1.41146 -0.00257 0.03413 -0.10798 -0.07346 -1.48492 D8 -3.04099 0.00491 -0.00000 0.07677 0.07619 -2.96480 D9 -0.91206 0.00619 -0.00740 0.10708 0.09912 -0.81293 D10 1.16662 0.00573 -0.00244 0.09285 0.08981 1.25643 D11 -1.63959 -0.00134 -0.03092 0.09381 0.06305 -1.57654 D12 0.48934 -0.00007 -0.03832 0.12411 0.08599 0.57533 D13 2.56802 -0.00053 -0.03335 0.10989 0.07667 2.64469 D14 -0.91206 0.00619 -0.00740 0.10708 0.09912 -0.81293 D15 1.16662 0.00573 -0.00244 0.09285 0.08981 1.25643 D16 -3.04099 0.00491 -0.00000 0.07677 0.07619 -2.96480 D17 2.79305 -0.00211 0.02917 -0.09376 -0.06415 2.72890 D18 -1.41146 -0.00257 0.03413 -0.10798 -0.07346 -1.48492 D19 0.66412 -0.00339 0.03657 -0.12407 -0.08708 0.57703 D20 0.48934 -0.00007 -0.03832 0.12411 0.08599 0.57533 D21 2.56802 -0.00053 -0.03335 0.10989 0.07667 2.64469 D22 -1.63959 -0.00134 -0.03092 0.09381 0.06305 -1.57654 Item Value Threshold Converged? Maximum Force 0.078761 0.000450 NO RMS Force 0.011197 0.000300 NO Maximum Displacement 0.290097 0.001800 NO RMS Displacement 0.101511 0.001200 NO Predicted change in Energy=-1.507461D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131831 -0.142527 -0.066285 2 1 0 -0.055979 0.039335 0.987046 3 6 0 1.547458 -0.103334 -0.515918 4 1 0 1.767512 -0.530346 -1.489104 5 35 0 0.599790 1.700723 -0.887299 6 6 0 2.704574 0.005264 0.435928 7 1 0 2.552696 0.774772 1.191628 8 1 0 2.782721 -0.963351 0.940677 9 1 0 3.644041 0.196420 -0.079227 10 6 0 -0.942271 -0.882293 -0.811788 11 1 0 -1.936962 -0.653569 -0.433901 12 1 0 -0.917316 -0.686782 -1.882976 13 1 0 -0.752752 -1.948779 -0.651212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085290 0.000000 3 C 1.485835 2.202333 0.000000 4 H 2.202333 3.127456 1.085290 0.000000 5 Br 2.071381 2.589096 2.071381 2.589096 0.000000 6 C 2.625465 2.815234 1.502239 2.206969 3.009257 7 H 2.878258 2.718070 2.167323 3.083209 2.998861 8 H 2.952108 3.010938 2.094558 2.668704 3.899228 9 H 3.528551 3.853799 2.162455 2.457093 3.490469 10 C 1.502239 2.206969 2.625465 2.815234 3.009257 11 H 2.162455 2.457093 3.528551 3.853799 3.490469 12 H 2.167323 3.083209 2.878258 2.718070 2.998861 13 H 2.094558 2.668704 2.952108 3.010938 3.899228 6 7 8 9 10 6 C 0.000000 7 H 1.089170 0.000000 8 H 1.095032 1.771147 0.000000 9 H 1.088358 1.772174 1.768374 0.000000 10 C 3.955253 4.355953 4.117434 4.768073 0.000000 11 H 4.768073 4.983927 4.925529 5.656489 1.088358 12 H 4.355953 4.861102 4.662594 4.983927 1.089170 13 H 4.117434 4.662594 4.000594 4.925529 1.095032 11 12 13 11 H 0.000000 12 H 1.772174 0.000000 13 H 1.768374 1.771147 0.000000 Stoichiometry C4H8Br(1+) Framework group C2[C2(Br),X(C4H8)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456524 -0.586099 -0.906011 2 1 0 1.515294 -0.386174 -1.035975 3 6 0 -0.456524 0.586099 -0.906011 4 1 0 -1.515294 0.386174 -1.035975 5 35 0 0.000000 -0.000000 1.027559 6 6 0 0.000000 1.977627 -1.240616 7 1 0 0.922555 2.248660 -0.729025 8 1 0 0.186857 1.991550 -2.319498 9 1 0 -0.759979 2.724225 -1.018023 10 6 0 -0.000000 -1.977627 -1.240616 11 1 0 0.759979 -2.724225 -1.018023 12 1 0 -0.922555 -2.248660 -0.729025 13 1 0 -0.186857 -1.991550 -2.319498 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4116141 3.0521798 1.7468223 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted cartesian basis functions of B symmetry. There are 56 symmetry adapted basis functions of A symmetry. There are 50 symmetry adapted basis functions of B symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 341.2943703780 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 106 RedAO= T EigKep= 7.39D-04 NBF= 56 50 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 56 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/533250/Gau-19587.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.938916 -0.000000 -0.000000 -0.344146 Ang= -40.26 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Keep R1 ints in memory in symmetry-blocked form, NReq=27267710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.65078665 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0064 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 0.005637515 -0.005836929 -0.006418381 2 1 0.003048621 0.001558792 0.003307893 3 6 -0.004589215 -0.002133466 0.009024099 4 1 -0.003066496 -0.001422883 -0.003352325 5 35 -0.001279015 0.009724560 -0.003179198 6 6 -0.004957972 0.000800190 -0.000751376 7 1 -0.001274492 0.000338075 0.003275824 8 1 0.001657435 -0.002937835 0.001552145 9 1 0.000889510 0.000608579 -0.002987247 10 6 0.004560671 0.002220553 -0.000236179 11 1 -0.001233054 0.002003447 0.002133311 12 1 0.001406754 -0.001343691 -0.002947064 13 1 -0.000800262 -0.003579391 0.000578497 ------------------------------------------------------------------- Cartesian Forces: Max 0.009724560 RMS 0.003544562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013559119 RMS 0.002735860 Search for a local minimum. Step number 4 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.05D-02 DEPred=-1.51D-02 R= 6.97D-01 TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 8.4853D-01 1.5329D+00 Trust test= 6.97D-01 RLast= 5.11D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00530 0.00535 0.02058 0.02313 0.03584 Eigenvalues --- 0.05328 0.05376 0.06077 0.06081 0.08347 Eigenvalues --- 0.11245 0.15312 0.15934 0.15981 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.16842 0.18997 Eigenvalues --- 0.21520 0.21652 0.30319 0.30616 0.32108 Eigenvalues --- 0.32149 0.32210 0.32233 0.32241 0.32253 Eigenvalues --- 0.32260 0.37821 0.40402 RFO step: Lambda=-2.13580266D-03 EMin= 5.29816383D-03 Quartic linear search produced a step of -0.11195. Iteration 1 RMS(Cart)= 0.05721544 RMS(Int)= 0.00230715 Iteration 2 RMS(Cart)= 0.00238112 RMS(Int)= 0.00018702 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00018701 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018701 ClnCor: largest displacement from symmetrization is 6.22D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05090 0.00294 0.00045 0.00860 0.00906 2.05996 R2 2.80782 -0.01356 -0.02359 -0.00559 -0.02910 2.77872 R3 3.91434 0.00502 -0.00754 0.04011 0.03254 3.94688 R4 2.83882 -0.00223 -0.00032 -0.00526 -0.00558 2.83324 R5 2.05090 0.00294 0.00045 0.00860 0.00906 2.05996 R6 3.91434 0.00502 -0.00754 0.04011 0.03254 3.94688 R7 2.83882 -0.00223 -0.00032 -0.00526 -0.00558 2.83324 R8 2.05823 0.00269 0.00049 0.00710 0.00759 2.06582 R9 2.06931 0.00343 0.00044 0.00936 0.00980 2.07911 R10 2.05670 0.00229 0.00055 0.00565 0.00620 2.06290 R11 2.05670 0.00229 0.00055 0.00565 0.00620 2.06290 R12 2.05823 0.00269 0.00049 0.00710 0.00759 2.06582 R13 2.06931 0.00343 0.00044 0.00936 0.00980 2.07911 A1 2.04222 -0.00217 -0.00541 -0.00653 -0.01156 2.03067 A2 1.84904 -0.00181 0.00862 -0.02218 -0.01357 1.83547 A3 2.02688 0.00379 0.00367 0.00886 0.01314 2.04002 A4 2.14603 -0.00199 -0.00564 0.00034 -0.00504 2.14099 A5 1.98563 -0.00105 0.00058 0.00790 0.00868 1.99431 A6 2.04222 -0.00217 -0.00541 -0.00653 -0.01156 2.03067 A7 2.14603 -0.00199 -0.00564 0.00034 -0.00504 2.14099 A8 1.84904 -0.00181 0.00862 -0.02218 -0.01357 1.83547 A9 2.02688 0.00379 0.00367 0.00886 0.01314 2.04002 A10 1.98563 -0.00105 0.00058 0.00790 0.00868 1.99431 A11 1.96415 0.00068 -0.00119 0.00644 0.00526 1.96941 A12 1.85781 0.00187 0.00131 0.00812 0.00942 1.86723 A13 1.95808 -0.00340 -0.00054 -0.01858 -0.01908 1.93899 A14 1.89134 -0.00110 0.00073 -0.00614 -0.00545 1.88589 A15 1.90148 0.00173 -0.00098 0.01237 0.01143 1.91291 A16 1.88803 0.00024 0.00083 -0.00256 -0.00170 1.88633 A17 1.95808 -0.00340 -0.00054 -0.01858 -0.01908 1.93899 A18 1.96415 0.00068 -0.00119 0.00644 0.00526 1.96941 A19 1.85781 0.00187 0.00131 0.00812 0.00942 1.86723 A20 1.90148 0.00173 -0.00098 0.01237 0.01143 1.91291 A21 1.88803 0.00024 0.00083 -0.00256 -0.00170 1.88633 A22 1.89134 -0.00110 0.00073 -0.00614 -0.00545 1.88589 D1 2.87195 0.00067 -0.02495 0.04325 0.01775 2.88970 D2 0.13386 0.00083 -0.00927 0.03379 0.02443 0.15829 D3 0.13386 0.00083 -0.00927 0.03379 0.02443 0.15829 D4 -2.60423 0.00099 0.00641 0.02433 0.03110 -2.57313 D5 0.57703 0.00091 0.00975 0.07554 0.08514 0.66217 D6 2.72890 0.00111 0.00718 0.08260 0.08961 2.81851 D7 -1.48492 0.00133 0.00822 0.08388 0.09197 -1.39295 D8 -2.96480 -0.00051 -0.00853 0.08167 0.07316 -2.89164 D9 -0.81293 -0.00031 -0.01110 0.08873 0.07763 -0.73531 D10 1.25643 -0.00008 -0.01005 0.09001 0.07999 1.33642 D11 -1.57654 0.00114 -0.00706 0.09216 0.08524 -1.49130 D12 0.57533 0.00134 -0.00963 0.09922 0.08971 0.66503 D13 2.64469 0.00156 -0.00858 0.10050 0.09207 2.73676 D14 -0.81293 -0.00031 -0.01110 0.08873 0.07763 -0.73531 D15 1.25643 -0.00008 -0.01005 0.09001 0.07999 1.33642 D16 -2.96480 -0.00051 -0.00853 0.08167 0.07316 -2.89164 D17 2.72890 0.00111 0.00718 0.08260 0.08961 2.81851 D18 -1.48492 0.00133 0.00822 0.08388 0.09197 -1.39295 D19 0.57703 0.00091 0.00975 0.07554 0.08514 0.66217 D20 0.57533 0.00134 -0.00963 0.09922 0.08971 0.66503 D21 2.64469 0.00156 -0.00858 0.10050 0.09207 2.73676 D22 -1.57654 0.00114 -0.00706 0.09216 0.08524 -1.49130 Item Value Threshold Converged? Maximum Force 0.013559 0.000450 NO RMS Force 0.002736 0.000300 NO Maximum Displacement 0.158454 0.001800 NO RMS Displacement 0.057254 0.001200 NO Predicted change in Energy=-1.526617D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138078 -0.130869 -0.071048 2 1 0 -0.037075 0.062041 0.987436 3 6 0 1.538311 -0.092943 -0.518364 4 1 0 1.743906 -0.517306 -1.501180 5 35 0 0.595692 1.731882 -0.897486 6 6 0 2.690830 -0.004445 0.436484 7 1 0 2.512484 0.700623 1.252649 8 1 0 2.823706 -1.005364 0.873502 9 1 0 3.612464 0.263111 -0.083789 10 6 0 -0.926635 -0.886965 -0.807642 11 1 0 -1.922311 -0.591569 -0.471412 12 1 0 -0.856324 -0.770632 -1.892343 13 1 0 -0.787784 -1.952030 -0.569239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090083 0.000000 3 C 1.470437 2.184788 0.000000 4 H 2.184788 3.114602 1.090083 0.000000 5 Br 2.088600 2.596476 2.088600 2.596476 0.000000 6 C 2.605784 2.783780 1.499289 2.216807 3.030497 7 H 2.842772 2.641662 2.171462 3.107674 3.059521 8 H 2.978173 3.055553 2.102866 2.653919 3.948792 9 H 3.496676 3.808817 2.148893 2.471752 3.452580 10 C 1.499289 2.216807 2.605784 2.783780 3.030497 11 H 2.148893 2.471752 3.496676 3.808817 3.452580 12 H 2.171462 3.107674 2.842772 2.641662 3.059521 13 H 2.102866 2.653919 2.978173 3.055553 3.948792 6 7 8 9 10 6 C 0.000000 7 H 1.093184 0.000000 8 H 1.100218 1.775106 0.000000 9 H 1.091641 1.785340 1.774141 0.000000 10 C 3.925906 4.311934 4.111608 4.738149 0.000000 11 H 4.738149 4.930472 4.950222 5.613775 1.091641 12 H 4.311934 4.837812 4.609513 4.930472 1.093184 13 H 4.111608 4.609513 4.002567 4.950222 1.100218 11 12 13 11 H 0.000000 12 H 1.785340 0.000000 13 H 1.774141 1.775106 0.000000 Stoichiometry C4H8Br(1+) Framework group C2[C2(Br),X(C4H8)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.735218 -0.911694 2 1 0 0.969097 -1.219031 -1.034395 3 6 0 0.000000 0.735218 -0.911694 4 1 0 -0.969097 1.219031 -1.034395 5 35 0 0.000000 -0.000000 1.043224 6 6 0 1.211460 1.544523 -1.265612 7 1 0 2.130964 1.144595 -0.830158 8 1 0 1.310762 1.512296 -2.360865 9 1 0 1.088281 2.587327 -0.967171 10 6 0 -1.211460 -1.544523 -1.265612 11 1 0 -1.088281 -2.587327 -0.967171 12 1 0 -2.130964 -1.144595 -0.830158 13 1 0 -1.310762 -1.512296 -2.360865 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4594824 2.9673335 1.7309607 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted cartesian basis functions of B symmetry. There are 56 symmetry adapted basis functions of A symmetry. There are 50 symmetry adapted basis functions of B symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 339.9333748599 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 106 RedAO= T EigKep= 7.40D-04 NBF= 56 50 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 56 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/533250/Gau-19587.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.945379 -0.000000 0.000000 0.325973 Ang= 38.05 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Keep R1 ints in memory in symmetry-blocked form, NReq=27267710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.65268621 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0064 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 0.001334466 -0.005201952 -0.002231304 2 1 0.001409782 0.000643339 -0.000194863 3 6 -0.000246872 -0.003067196 0.004934692 4 1 -0.001531838 0.000284671 -0.000108526 5 35 -0.000581887 0.004424183 -0.001446374 6 6 -0.001570577 0.001822939 -0.001358041 7 1 -0.000688034 -0.000772558 0.000437268 8 1 0.000543397 -0.000518586 -0.000878978 9 1 0.000330210 0.000360536 0.000071232 10 6 0.000991802 0.002577581 -0.000080597 11 1 -0.000398961 0.000162189 -0.000242123 12 1 0.000881082 -0.000695213 0.000042582 13 1 -0.000472569 -0.000019934 0.001055033 ------------------------------------------------------------------- Cartesian Forces: Max 0.005201952 RMS 0.001720727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003923988 RMS 0.000958808 Search for a local minimum. Step number 5 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.90D-03 DEPred=-1.53D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 1.4270D+00 1.1190D+00 Trust test= 1.24D+00 RLast= 3.73D-01 DXMaxT set to 1.12D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00355 0.00535 0.02050 0.02313 0.03852 Eigenvalues --- 0.05333 0.05414 0.06073 0.06073 0.08222 Eigenvalues --- 0.11031 0.15029 0.15279 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16270 0.17294 0.19151 Eigenvalues --- 0.21521 0.21636 0.30252 0.30616 0.32108 Eigenvalues --- 0.32149 0.32210 0.32233 0.32241 0.32250 Eigenvalues --- 0.32260 0.36289 0.40466 RFO step: Lambda=-1.18297140D-03 EMin= 3.54980767D-03 Quartic linear search produced a step of 0.77697. Iteration 1 RMS(Cart)= 0.09357664 RMS(Int)= 0.00667444 Iteration 2 RMS(Cart)= 0.00693533 RMS(Int)= 0.00010198 Iteration 3 RMS(Cart)= 0.00002921 RMS(Int)= 0.00009969 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009969 ClnCor: largest displacement from symmetrization is 4.40D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05996 -0.00030 0.00704 -0.00612 0.00091 2.06087 R2 2.77872 -0.00392 -0.02261 -0.00765 -0.03038 2.74835 R3 3.94688 0.00217 0.02528 0.01717 0.04249 3.98937 R4 2.83324 -0.00211 -0.00433 -0.00893 -0.01327 2.81998 R5 2.05996 -0.00030 0.00704 -0.00612 0.00091 2.06087 R6 3.94688 0.00217 0.02528 0.01717 0.04249 3.98937 R7 2.83324 -0.00211 -0.00433 -0.00893 -0.01327 2.81998 R8 2.06582 -0.00006 0.00589 -0.00469 0.00121 2.06703 R9 2.07911 0.00019 0.00761 -0.00401 0.00360 2.08271 R10 2.06290 0.00033 0.00482 -0.00230 0.00252 2.06542 R11 2.06290 0.00033 0.00482 -0.00230 0.00252 2.06542 R12 2.06582 -0.00006 0.00589 -0.00469 0.00121 2.06703 R13 2.07911 0.00019 0.00761 -0.00401 0.00360 2.08271 A1 2.03067 -0.00128 -0.00898 0.00172 -0.00748 2.02318 A2 1.83547 -0.00089 -0.01055 -0.01705 -0.02766 1.80781 A3 2.04002 0.00116 0.01021 -0.00288 0.00706 2.04708 A4 2.14099 0.00024 -0.00392 0.01561 0.01164 2.15263 A5 1.99431 -0.00054 0.00674 -0.01474 -0.00796 1.98635 A6 2.03067 -0.00128 -0.00898 0.00172 -0.00748 2.02318 A7 2.14099 0.00024 -0.00392 0.01561 0.01164 2.15263 A8 1.83547 -0.00089 -0.01055 -0.01705 -0.02766 1.80781 A9 2.04002 0.00116 0.01021 -0.00288 0.00706 2.04708 A10 1.99431 -0.00054 0.00674 -0.01474 -0.00796 1.98635 A11 1.96941 -0.00034 0.00409 -0.00368 0.00039 1.96980 A12 1.86723 -0.00045 0.00732 -0.01364 -0.00633 1.86089 A13 1.93899 0.00047 -0.01483 0.01606 0.00123 1.94022 A14 1.88589 0.00030 -0.00423 0.00352 -0.00075 1.88514 A15 1.91291 0.00023 0.00888 0.00209 0.01097 1.92388 A16 1.88633 -0.00023 -0.00132 -0.00522 -0.00653 1.87979 A17 1.93899 0.00047 -0.01483 0.01606 0.00123 1.94022 A18 1.96941 -0.00034 0.00409 -0.00368 0.00039 1.96980 A19 1.86723 -0.00045 0.00732 -0.01364 -0.00633 1.86089 A20 1.91291 0.00023 0.00888 0.00209 0.01097 1.92388 A21 1.88633 -0.00023 -0.00132 -0.00522 -0.00653 1.87979 A22 1.88589 0.00030 -0.00423 0.00352 -0.00075 1.88514 D1 2.88970 0.00059 0.01379 0.03824 0.05204 2.94174 D2 0.15829 0.00001 0.01898 -0.00035 0.01866 0.17695 D3 0.15829 0.00001 0.01898 -0.00035 0.01866 0.17695 D4 -2.57313 -0.00057 0.02417 -0.03894 -0.01471 -2.58784 D5 0.66217 0.00005 0.06615 0.04528 0.11143 0.77360 D6 2.81851 0.00045 0.06962 0.05752 0.12714 2.94565 D7 -1.39295 0.00033 0.07146 0.05089 0.12237 -1.27059 D8 -2.89164 0.00010 0.05684 0.08509 0.14208 -2.74956 D9 -0.73531 0.00050 0.06031 0.09734 0.15779 -0.57752 D10 1.33642 0.00038 0.06215 0.09071 0.15301 1.48943 D11 -1.49130 0.00079 0.06623 0.08537 0.15144 -1.33986 D12 0.66503 0.00119 0.06970 0.09761 0.16715 0.83218 D13 2.73676 0.00107 0.07153 0.09098 0.16237 2.89913 D14 -0.73531 0.00050 0.06031 0.09734 0.15779 -0.57752 D15 1.33642 0.00038 0.06215 0.09071 0.15301 1.48943 D16 -2.89164 0.00010 0.05684 0.08509 0.14208 -2.74956 D17 2.81851 0.00045 0.06962 0.05752 0.12714 2.94565 D18 -1.39295 0.00033 0.07146 0.05089 0.12237 -1.27059 D19 0.66217 0.00005 0.06615 0.04528 0.11143 0.77360 D20 0.66503 0.00119 0.06970 0.09761 0.16715 0.83218 D21 2.73676 0.00107 0.07153 0.09098 0.16237 2.89913 D22 -1.49130 0.00079 0.06623 0.08537 0.15144 -1.33986 Item Value Threshold Converged? Maximum Force 0.003924 0.000450 NO RMS Force 0.000959 0.000300 NO Maximum Displacement 0.253616 0.001800 NO RMS Displacement 0.093664 0.001200 NO Predicted change in Energy=-1.152156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146668 -0.144009 -0.071708 2 1 0 -0.026606 0.074157 0.982672 3 6 0 1.533010 -0.104806 -0.509530 4 1 0 1.730559 -0.507546 -1.503568 5 35 0 0.593990 1.744819 -0.901715 6 6 0 2.687546 -0.006859 0.430852 7 1 0 2.458389 0.579287 1.325485 8 1 0 2.923500 -1.035475 0.748576 9 1 0 3.571086 0.397319 -0.069734 10 6 0 -0.923318 -0.884801 -0.801928 11 1 0 -1.912535 -0.485504 -0.564018 12 1 0 -0.769930 -0.894868 -1.884896 13 1 0 -0.887018 -1.926180 -0.442920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090567 0.000000 3 C 1.454362 2.165893 0.000000 4 H 2.165893 3.099579 1.090567 0.000000 5 Br 2.111085 2.593678 2.111085 2.593678 0.000000 6 C 2.593730 2.770864 1.492268 2.215511 3.037611 7 H 2.796312 2.558882 2.166008 3.116806 3.129676 8 H 3.029583 3.160571 2.093428 2.602685 3.984986 9 H 3.466941 3.762363 2.144599 2.502439 3.372099 10 C 1.492268 2.215511 2.593730 2.770864 3.037611 11 H 2.144599 2.502439 3.466941 3.762363 3.372099 12 H 2.166008 3.116806 2.796312 2.558882 3.129676 13 H 2.093428 2.602685 3.029583 3.160571 3.984986 6 7 8 9 10 6 C 0.000000 7 H 1.093823 0.000000 8 H 1.102123 1.776685 0.000000 9 H 1.092973 1.793835 1.772540 0.000000 10 C 3.915209 4.255042 4.150274 4.730709 0.000000 11 H 4.730709 4.879445 5.041092 5.576181 1.092973 12 H 4.255042 4.785575 4.538322 4.879445 1.093823 13 H 4.150274 4.538322 4.090607 5.041092 1.102123 11 12 13 11 H 0.000000 12 H 1.793835 0.000000 13 H 1.772540 1.776685 0.000000 Stoichiometry C4H8Br(1+) Framework group C2[C2(Br),X(C4H8)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.727181 -0.929911 2 1 0 0.975970 -1.203881 -1.027761 3 6 0 0.000000 0.727181 -0.929911 4 1 0 -0.975970 1.203881 -1.027761 5 35 0 -0.000000 -0.000000 1.051978 6 6 0 1.199243 1.547266 -1.270707 7 1 0 2.137557 1.075306 -0.965307 8 1 0 1.210244 1.648810 -2.368087 9 1 0 1.124929 2.551075 -0.844756 10 6 0 -1.199243 -1.547266 -1.270707 11 1 0 -1.124929 -2.551075 -0.844756 12 1 0 -2.137557 -1.075306 -0.965307 13 1 0 -1.210244 -1.648810 -2.368087 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4818543 2.9252827 1.7200942 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted cartesian basis functions of B symmetry. There are 56 symmetry adapted basis functions of A symmetry. There are 50 symmetry adapted basis functions of B symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 338.9579411779 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 106 RedAO= T EigKep= 7.41D-04 NBF= 56 50 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 56 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/533250/Gau-19587.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002132 Ang= -0.24 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Keep R1 ints in memory in symmetry-blocked form, NReq=27267710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.65389041 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0064 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 -0.005161481 0.000297734 0.002298379 2 1 0.000145144 -0.000757190 -0.000284693 3 6 0.005108786 0.000102909 -0.002429359 4 1 0.000014721 -0.000458287 0.000682062 5 35 0.000013094 -0.000099556 0.000032547 6 6 -0.000180336 0.000345234 0.000454722 7 1 0.000105316 -0.000250585 -0.000552648 8 1 0.000419405 0.000380926 -0.000891210 9 1 -0.000001722 0.000005217 0.000749797 10 6 0.000128789 0.000046684 -0.000582849 11 1 0.000057806 -0.000431632 -0.000610391 12 1 -0.000085716 0.000101565 0.000601366 13 1 -0.000563807 0.000716982 0.000532277 ------------------------------------------------------------------- Cartesian Forces: Max 0.005161481 RMS 0.001341801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005668944 RMS 0.000839233 Search for a local minimum. Step number 6 out of a maximum of 67 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 5 6 DE= -1.20D-03 DEPred=-1.15D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.24D-01 DXNew= 1.8819D+00 1.8727D+00 Trust test= 1.05D+00 RLast= 6.24D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00273 0.00535 0.02215 0.02278 0.03812 Eigenvalues --- 0.05332 0.05381 0.06128 0.06130 0.08142 Eigenvalues --- 0.11278 0.15064 0.15388 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16265 0.17256 0.19200 Eigenvalues --- 0.21524 0.21658 0.30253 0.30616 0.32111 Eigenvalues --- 0.32149 0.32219 0.32233 0.32241 0.32249 Eigenvalues --- 0.32260 0.38686 0.43178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-3.84849376D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.51930 -0.51930 Iteration 1 RMS(Cart)= 0.04878414 RMS(Int)= 0.00181218 Iteration 2 RMS(Cart)= 0.00186817 RMS(Int)= 0.00004438 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00004436 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004436 ClnCor: largest displacement from symmetrization is 5.70D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06087 -0.00045 0.00047 -0.00062 -0.00015 2.06073 R2 2.74835 0.00567 -0.01577 0.02859 0.01277 2.76112 R3 3.98937 -0.00000 0.02207 -0.01431 0.00777 3.99714 R4 2.81998 0.00015 -0.00689 0.00423 -0.00266 2.81732 R5 2.06087 -0.00045 0.00047 -0.00062 -0.00015 2.06073 R6 3.98937 -0.00000 0.02207 -0.01431 0.00777 3.99714 R7 2.81998 0.00015 -0.00689 0.00423 -0.00266 2.81732 R8 2.06703 -0.00061 0.00063 -0.00136 -0.00074 2.06629 R9 2.08271 -0.00052 0.00187 -0.00163 0.00024 2.08295 R10 2.06542 -0.00034 0.00131 -0.00096 0.00034 2.06576 R11 2.06542 -0.00034 0.00131 -0.00096 0.00034 2.06576 R12 2.06703 -0.00061 0.00063 -0.00136 -0.00074 2.06629 R13 2.08271 -0.00052 0.00187 -0.00163 0.00024 2.08295 A1 2.02318 -0.00002 -0.00389 -0.00191 -0.00591 2.01727 A2 1.80781 0.00028 -0.01436 0.01643 0.00204 1.80985 A3 2.04708 -0.00026 0.00367 0.00146 0.00502 2.05210 A4 2.15263 0.00037 0.00605 -0.00580 0.00021 2.15283 A5 1.98635 0.00027 -0.00413 0.00239 -0.00175 1.98460 A6 2.02318 -0.00002 -0.00389 -0.00191 -0.00591 2.01727 A7 2.15263 0.00037 0.00605 -0.00580 0.00021 2.15283 A8 1.80781 0.00028 -0.01436 0.01643 0.00204 1.80985 A9 2.04708 -0.00026 0.00367 0.00146 0.00502 2.05210 A10 1.98635 0.00027 -0.00413 0.00239 -0.00175 1.98460 A11 1.96980 -0.00017 0.00020 -0.00005 0.00014 1.96994 A12 1.86089 -0.00018 -0.00329 0.00271 -0.00059 1.86031 A13 1.94022 0.00086 0.00064 0.00207 0.00270 1.94292 A14 1.88514 0.00036 -0.00039 0.00435 0.00395 1.88910 A15 1.92388 -0.00041 0.00570 -0.00571 -0.00002 1.92386 A16 1.87979 -0.00048 -0.00339 -0.00313 -0.00653 1.87326 A17 1.94022 0.00086 0.00064 0.00207 0.00270 1.94292 A18 1.96980 -0.00017 0.00020 -0.00005 0.00014 1.96994 A19 1.86089 -0.00018 -0.00329 0.00271 -0.00059 1.86031 A20 1.92388 -0.00041 0.00570 -0.00571 -0.00002 1.92386 A21 1.87979 -0.00048 -0.00339 -0.00313 -0.00653 1.87326 A22 1.88514 0.00036 -0.00039 0.00435 0.00395 1.88910 D1 2.94174 0.00002 0.02702 -0.03461 -0.00762 2.93412 D2 0.17695 -0.00017 0.00969 -0.01625 -0.00655 0.17041 D3 0.17695 -0.00017 0.00969 -0.01625 -0.00655 0.17041 D4 -2.58784 -0.00037 -0.00764 0.00211 -0.00547 -2.59331 D5 0.77360 0.00021 0.05787 0.02085 0.07871 0.85231 D6 2.94565 0.00020 0.06602 0.01487 0.08089 3.02653 D7 -1.27059 0.00043 0.06355 0.02190 0.08543 -1.18515 D8 -2.74956 0.00046 0.07378 0.00156 0.07541 -2.67415 D9 -0.57752 0.00045 0.08194 -0.00442 0.07759 -0.49993 D10 1.48943 0.00068 0.07946 0.00261 0.08214 1.57157 D11 -1.33986 -0.00020 0.07864 -0.00537 0.07321 -1.26665 D12 0.83218 -0.00021 0.08680 -0.01136 0.07539 0.90757 D13 2.89913 0.00002 0.08432 -0.00433 0.07994 2.97907 D14 -0.57752 0.00045 0.08194 -0.00442 0.07759 -0.49993 D15 1.48943 0.00068 0.07946 0.00261 0.08214 1.57157 D16 -2.74956 0.00046 0.07378 0.00156 0.07541 -2.67415 D17 2.94565 0.00020 0.06602 0.01487 0.08089 3.02653 D18 -1.27059 0.00043 0.06355 0.02190 0.08543 -1.18515 D19 0.77360 0.00021 0.05787 0.02085 0.07871 0.85231 D20 0.83218 -0.00021 0.08680 -0.01136 0.07539 0.90757 D21 2.89913 0.00002 0.08432 -0.00433 0.07994 2.97907 D22 -1.33986 -0.00020 0.07864 -0.00537 0.07321 -1.26665 Item Value Threshold Converged? Maximum Force 0.005669 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.132593 0.001800 NO RMS Displacement 0.048767 0.001200 NO Predicted change in Energy=-2.116627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143826 -0.146091 -0.069668 2 1 0 -0.022207 0.069322 0.986361 3 6 0 1.536408 -0.106950 -0.510188 4 1 0 1.727709 -0.514488 -1.503407 5 35 0 0.593879 1.745664 -0.901991 6 6 0 2.690358 -0.005823 0.428341 7 1 0 2.439253 0.515914 1.355882 8 1 0 2.981626 -1.038349 0.681336 9 1 0 3.551679 0.467484 -0.050297 10 6 0 -0.926479 -0.883192 -0.800281 11 1 0 -1.908657 -0.437604 -0.622053 12 1 0 -0.734229 -0.957442 -1.874117 13 1 0 -0.947826 -1.902912 -0.382347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090489 0.000000 3 C 1.461121 2.167951 0.000000 4 H 2.167951 3.098707 1.090489 0.000000 5 Br 2.115195 2.599146 2.115195 2.599146 0.000000 6 C 2.598560 2.770387 1.490860 2.217449 3.038539 7 H 2.781983 2.528790 2.164557 3.121467 3.164757 8 H 3.068100 3.216051 2.091863 2.572905 3.994871 9 H 3.462703 3.742440 2.145412 2.530348 3.332823 10 C 1.490860 2.217449 2.598560 2.770387 3.038539 11 H 2.145412 2.530348 3.462703 3.742440 3.332823 12 H 2.164557 3.121467 2.781983 2.528790 3.164757 13 H 2.091863 2.572905 3.068100 3.216051 3.994871 6 7 8 9 10 6 C 0.000000 7 H 1.093433 0.000000 8 H 1.102249 1.779021 0.000000 9 H 1.093155 1.793649 1.768554 0.000000 10 C 3.919285 4.234937 4.182409 4.737161 0.000000 11 H 4.737161 4.870908 5.096526 5.564293 1.093155 12 H 4.234937 4.761792 4.510484 4.870908 1.093433 13 H 4.182409 4.510484 4.161668 5.096526 1.102249 11 12 13 11 H 0.000000 12 H 1.793649 0.000000 13 H 1.768554 1.779021 0.000000 Stoichiometry C4H8Br(1+) Framework group C2[C2(Br),X(C4H8)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.730561 -0.932482 2 1 0 0.978306 -1.201422 -1.034334 3 6 0 0.000000 0.730561 -0.932482 4 1 0 -0.978306 1.201422 -1.034334 5 35 0 -0.000000 -0.000000 1.052545 6 6 0 1.198875 1.550128 -1.269635 7 1 0 2.139245 1.045130 -1.032405 8 1 0 1.165504 1.723796 -2.357605 9 1 0 1.161635 2.528032 -0.782495 10 6 0 -1.198875 -1.550128 -1.269635 11 1 0 -1.161635 -2.528032 -0.782495 12 1 0 -2.139245 -1.045130 -1.032405 13 1 0 -1.165504 -1.723796 -2.357605 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4717739 2.9225949 1.7169811 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted cartesian basis functions of B symmetry. There are 56 symmetry adapted basis functions of A symmetry. There are 50 symmetry adapted basis functions of B symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 338.5865088599 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 106 RedAO= T EigKep= 7.41D-04 NBF= 56 50 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 56 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/533250/Gau-19587.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000085 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Keep R1 ints in memory in symmetry-blocked form, NReq=27267710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.65413168 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0064 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 -0.000348565 0.000833662 0.001308368 2 1 -0.000555008 -0.000365752 -0.000469911 3 6 0.000242854 -0.000029930 -0.001571128 4 1 0.000587563 0.000118230 0.000550832 5 35 0.000172348 -0.001310389 0.000428398 6 6 0.000250653 -0.000128975 0.000449646 7 1 0.000196347 0.000090982 -0.000536450 8 1 0.000018290 0.000513241 -0.000518624 9 1 0.000019337 -0.000042718 0.000436810 10 6 -0.000178363 -0.000420657 -0.000269958 11 1 0.000024669 -0.000291864 -0.000327427 12 1 -0.000252631 0.000336951 0.000396548 13 1 -0.000177495 0.000697219 0.000122894 ------------------------------------------------------------------- Cartesian Forces: Max 0.001571128 RMS 0.000530993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001819641 RMS 0.000409288 Search for a local minimum. Step number 7 out of a maximum of 67 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 6 7 DE= -2.41D-04 DEPred=-2.12D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 3.1495D+00 1.0066D+00 Trust test= 1.14D+00 RLast= 3.36D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00257 0.00535 0.02225 0.02274 0.03803 Eigenvalues --- 0.05316 0.05362 0.06069 0.06128 0.08172 Eigenvalues --- 0.11200 0.15383 0.15625 0.15975 0.16000 Eigenvalues --- 0.16000 0.16000 0.16449 0.17114 0.19293 Eigenvalues --- 0.21505 0.21654 0.30302 0.30616 0.32109 Eigenvalues --- 0.32149 0.32233 0.32241 0.32241 0.32246 Eigenvalues --- 0.32260 0.37519 0.39486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-5.76711168D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19505 -0.20045 0.00540 Iteration 1 RMS(Cart)= 0.01068344 RMS(Int)= 0.00007458 Iteration 2 RMS(Cart)= 0.00007727 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 ClnCor: largest displacement from symmetrization is 1.18D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06073 -0.00044 -0.00003 -0.00149 -0.00153 2.05920 R2 2.76112 0.00182 0.00266 0.00215 0.00481 2.76593 R3 3.99714 -0.00072 0.00129 -0.00554 -0.00425 3.99288 R4 2.81732 0.00030 -0.00045 0.00133 0.00088 2.81820 R5 2.06073 -0.00044 -0.00003 -0.00149 -0.00153 2.05920 R6 3.99714 -0.00072 0.00129 -0.00554 -0.00425 3.99288 R7 2.81732 0.00030 -0.00045 0.00133 0.00088 2.81820 R8 2.06629 -0.00046 -0.00015 -0.00135 -0.00150 2.06479 R9 2.08295 -0.00059 0.00003 -0.00192 -0.00189 2.08106 R10 2.06576 -0.00019 0.00005 -0.00060 -0.00055 2.06522 R11 2.06576 -0.00019 0.00005 -0.00060 -0.00055 2.06522 R12 2.06629 -0.00046 -0.00015 -0.00135 -0.00150 2.06479 R13 2.08295 -0.00059 0.00003 -0.00192 -0.00189 2.08106 A1 2.01727 0.00052 -0.00111 0.00441 0.00329 2.02056 A2 1.80985 0.00029 0.00055 0.00177 0.00232 1.81217 A3 2.05210 -0.00065 0.00094 -0.00359 -0.00266 2.04944 A4 2.15283 0.00021 -0.00002 0.00077 0.00074 2.15358 A5 1.98460 0.00006 -0.00030 -0.00300 -0.00330 1.98131 A6 2.01727 0.00052 -0.00111 0.00441 0.00329 2.02056 A7 2.15283 0.00021 -0.00002 0.00077 0.00074 2.15358 A8 1.80985 0.00029 0.00055 0.00177 0.00232 1.81217 A9 2.05210 -0.00065 0.00094 -0.00359 -0.00266 2.04944 A10 1.98460 0.00006 -0.00030 -0.00300 -0.00330 1.98131 A11 1.96994 -0.00006 0.00002 0.00030 0.00032 1.97026 A12 1.86031 -0.00019 -0.00008 -0.00002 -0.00010 1.86021 A13 1.94292 0.00050 0.00052 0.00119 0.00171 1.94463 A14 1.88910 0.00029 0.00078 0.00305 0.00382 1.89292 A15 1.92386 -0.00033 -0.00006 -0.00303 -0.00309 1.92076 A16 1.87326 -0.00021 -0.00124 -0.00138 -0.00261 1.87065 A17 1.94292 0.00050 0.00052 0.00119 0.00171 1.94463 A18 1.96994 -0.00006 0.00002 0.00030 0.00032 1.97026 A19 1.86031 -0.00019 -0.00008 -0.00002 -0.00010 1.86021 A20 1.92386 -0.00033 -0.00006 -0.00303 -0.00309 1.92076 A21 1.87326 -0.00021 -0.00124 -0.00138 -0.00261 1.87065 A22 1.88910 0.00029 0.00078 0.00305 0.00382 1.89292 D1 2.93412 -0.00006 -0.00177 -0.00056 -0.00232 2.93180 D2 0.17041 -0.00018 -0.00138 -0.00453 -0.00591 0.16450 D3 0.17041 -0.00018 -0.00138 -0.00453 -0.00591 0.16450 D4 -2.59331 -0.00029 -0.00099 -0.00850 -0.00950 -2.60280 D5 0.85231 -0.00011 0.01475 -0.00232 0.01243 0.86474 D6 3.02653 -0.00021 0.01509 -0.00519 0.00990 3.03644 D7 -1.18515 -0.00001 0.01600 -0.00129 0.01471 -1.17044 D8 -2.67415 0.00024 0.01394 0.00334 0.01728 -2.65687 D9 -0.49993 0.00015 0.01428 0.00048 0.01475 -0.48517 D10 1.57157 0.00034 0.01519 0.00437 0.01956 1.59113 D11 -1.26665 -0.00003 0.01346 0.00083 0.01429 -1.25237 D12 0.90757 -0.00013 0.01380 -0.00204 0.01176 0.91933 D13 2.97907 0.00007 0.01471 0.00185 0.01657 2.99563 D14 -0.49993 0.00015 0.01428 0.00048 0.01475 -0.48517 D15 1.57157 0.00034 0.01519 0.00437 0.01956 1.59113 D16 -2.67415 0.00024 0.01394 0.00334 0.01728 -2.65687 D17 3.02653 -0.00021 0.01509 -0.00519 0.00990 3.03644 D18 -1.18515 -0.00001 0.01600 -0.00129 0.01471 -1.17044 D19 0.85231 -0.00011 0.01475 -0.00232 0.01243 0.86474 D20 0.90757 -0.00013 0.01380 -0.00204 0.01176 0.91933 D21 2.97907 0.00007 0.01471 0.00185 0.01657 2.99563 D22 -1.26665 -0.00003 0.01346 0.00083 0.01429 -1.25237 Item Value Threshold Converged? Maximum Force 0.001820 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.034667 0.001800 NO RMS Displacement 0.010685 0.001200 NO Predicted change in Energy=-2.895781D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143206 -0.150156 -0.067769 2 1 0 -0.025842 0.063593 0.987285 3 6 0 1.538105 -0.111076 -0.509409 4 1 0 1.732645 -0.518638 -1.501101 5 35 0 0.594774 1.738863 -0.899768 6 6 0 2.693091 -0.004097 0.427935 7 1 0 2.438784 0.508199 1.358927 8 1 0 2.998601 -1.034269 0.669089 9 1 0 3.548325 0.483545 -0.046551 10 6 0 -0.929563 -0.882250 -0.800748 11 1 0 -1.908878 -0.426484 -0.634685 12 1 0 -0.731736 -0.965114 -1.872132 13 1 0 -0.966171 -1.896581 -0.373504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089682 0.000000 3 C 1.463665 2.171759 0.000000 4 H 2.171759 3.102151 1.089682 0.000000 5 Br 2.112944 2.598589 2.112944 2.598589 0.000000 6 C 2.601725 2.776699 1.491326 2.215489 3.033751 7 H 2.781829 2.531832 2.164580 3.119742 3.164903 8 H 3.078619 3.233235 2.091457 2.564810 3.991236 9 H 3.463649 3.744310 2.146811 2.533137 3.320733 10 C 1.491326 2.215489 2.601725 2.776699 3.033751 11 H 2.146811 2.533137 3.463649 3.744310 3.320733 12 H 2.164580 3.119742 2.781829 2.531832 3.164903 13 H 2.091457 2.564810 3.078619 3.233235 3.991236 6 7 8 9 10 6 C 0.000000 7 H 1.092642 0.000000 8 H 1.101247 1.780022 0.000000 9 H 1.092866 1.790827 1.765813 0.000000 10 C 3.924849 4.235954 4.196904 4.741908 0.000000 11 H 4.741908 4.873426 5.113959 5.563732 1.092866 12 H 4.235954 4.760524 4.514200 4.873426 1.092642 13 H 4.196904 4.514200 4.189273 5.113959 1.101247 11 12 13 11 H 0.000000 12 H 1.790827 0.000000 13 H 1.765813 1.780022 0.000000 Stoichiometry C4H8Br(1+) Framework group C2[C2(Br),X(C4H8)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.731833 -0.932728 2 1 0 0.975917 -1.205579 -1.035475 3 6 0 0.000000 0.731833 -0.932728 4 1 0 -0.975917 1.205579 -1.035475 5 35 0 0.000000 -0.000000 1.049430 6 6 0 1.200250 1.552582 -1.264124 7 1 0 2.139586 1.042986 -1.036466 8 1 0 1.160958 1.743467 -2.347989 9 1 0 1.170082 2.523824 -0.763989 10 6 0 -1.200250 -1.552582 -1.264124 11 1 0 -1.170082 -2.523824 -0.763989 12 1 0 -2.139586 -1.042986 -1.036466 13 1 0 -1.160958 -1.743467 -2.347989 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4616863 2.9385774 1.7200694 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted cartesian basis functions of B symmetry. There are 56 symmetry adapted basis functions of A symmetry. There are 50 symmetry adapted basis functions of B symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 338.7998587983 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 106 RedAO= T EigKep= 7.41D-04 NBF= 56 50 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 56 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/533250/Gau-19587.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000027 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. Keep R1 ints in memory in symmetry-blocked form, NReq=27267710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2728.65416620 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0064 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 0.000394478 0.000592354 0.000012682 2 1 -0.000186271 -0.000195142 0.000076431 3 6 -0.000519973 0.000361808 -0.000324621 4 1 0.000232046 -0.000152899 0.000037352 5 35 0.000085432 -0.000649554 0.000212355 6 6 0.000065357 -0.000111829 0.000124476 7 1 -0.000012710 0.000092067 -0.000012211 8 1 0.000024501 0.000010285 -0.000070973 9 1 0.000063889 0.000059571 -0.000019479 10 6 -0.000027656 -0.000174814 -0.000030765 11 1 -0.000077352 0.000042790 -0.000013986 12 1 -0.000010158 0.000081804 -0.000044631 13 1 -0.000031583 0.000043559 0.000053371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649554 RMS 0.000212101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359738 RMS 0.000098556 Search for a local minimum. Step number 8 out of a maximum of 67 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 6 7 8 DE= -3.45D-05 DEPred=-2.90D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 6.60D-02 DXNew= 3.1495D+00 1.9788D-01 Trust test= 1.19D+00 RLast= 6.60D-02 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00267 0.00535 0.02158 0.02274 0.03642 Eigenvalues --- 0.05198 0.05357 0.06012 0.06121 0.08206 Eigenvalues --- 0.10931 0.14019 0.15395 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16215 0.17117 0.19264 Eigenvalues --- 0.21510 0.21658 0.30251 0.30616 0.32090 Eigenvalues --- 0.32149 0.32178 0.32233 0.32241 0.32246 Eigenvalues --- 0.32260 0.37672 0.41926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-6.77578011D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27385 -0.21168 -0.11879 0.05661 Iteration 1 RMS(Cart)= 0.00205585 RMS(Int)= 0.00000597 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000576 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000576 ClnCor: largest displacement from symmetrization is 3.94D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 0.00006 -0.00048 0.00042 -0.00005 2.05915 R2 2.76593 0.00005 0.00383 -0.00311 0.00073 2.76665 R3 3.99288 -0.00036 -0.00309 -0.00052 -0.00361 3.98927 R4 2.81820 0.00013 0.00083 -0.00013 0.00069 2.81889 R5 2.05920 0.00006 -0.00048 0.00042 -0.00005 2.05915 R6 3.99288 -0.00036 -0.00309 -0.00052 -0.00361 3.98927 R7 2.81820 0.00013 0.00083 -0.00013 0.00069 2.81889 R8 2.06479 0.00004 -0.00052 0.00046 -0.00007 2.06473 R9 2.08106 -0.00002 -0.00071 0.00035 -0.00036 2.08070 R10 2.06522 0.00008 -0.00027 0.00046 0.00019 2.06541 R11 2.06522 0.00008 -0.00027 0.00046 0.00019 2.06541 R12 2.06479 0.00004 -0.00052 0.00046 -0.00007 2.06473 R13 2.08106 -0.00002 -0.00071 0.00035 -0.00036 2.08070 A1 2.02056 0.00018 0.00096 0.00010 0.00107 2.02163 A2 1.81217 0.00012 0.00233 0.00041 0.00274 1.81491 A3 2.04944 -0.00020 -0.00082 -0.00045 -0.00125 2.04819 A4 2.15358 0.00002 -0.00044 0.00029 -0.00015 2.15343 A5 1.98131 0.00000 -0.00056 -0.00040 -0.00097 1.98034 A6 2.02056 0.00018 0.00096 0.00010 0.00107 2.02163 A7 2.15358 0.00002 -0.00044 0.00029 -0.00015 2.15343 A8 1.81217 0.00012 0.00233 0.00041 0.00274 1.81491 A9 2.04944 -0.00020 -0.00082 -0.00045 -0.00125 2.04819 A10 1.98131 0.00000 -0.00056 -0.00040 -0.00097 1.98034 A11 1.97026 -0.00003 0.00007 -0.00026 -0.00018 1.97008 A12 1.86021 -0.00001 0.00029 -0.00004 0.00026 1.86046 A13 1.94463 0.00001 0.00057 -0.00065 -0.00008 1.94456 A14 1.89292 0.00007 0.00134 -0.00007 0.00126 1.89418 A15 1.92076 -0.00002 -0.00147 0.00054 -0.00093 1.91983 A16 1.87065 -0.00001 -0.00075 0.00051 -0.00024 1.87041 A17 1.94463 0.00001 0.00057 -0.00065 -0.00008 1.94456 A18 1.97026 -0.00003 0.00007 -0.00026 -0.00018 1.97008 A19 1.86021 -0.00001 0.00029 -0.00004 0.00026 1.86046 A20 1.92076 -0.00002 -0.00147 0.00054 -0.00093 1.91983 A21 1.87065 -0.00001 -0.00075 0.00051 -0.00024 1.87041 A22 1.89292 0.00007 0.00134 -0.00007 0.00126 1.89418 D1 2.93180 -0.00012 -0.00406 -0.00121 -0.00526 2.92654 D2 0.16450 -0.00009 -0.00308 -0.00094 -0.00403 0.16047 D3 0.16450 -0.00009 -0.00308 -0.00094 -0.00403 0.16047 D4 -2.60280 -0.00005 -0.00211 -0.00067 -0.00279 -2.60559 D5 0.86474 0.00000 0.00199 0.00009 0.00209 0.86683 D6 3.03644 -0.00004 0.00054 0.00011 0.00065 3.03709 D7 -1.17044 0.00001 0.00241 -0.00015 0.00226 -1.16818 D8 -2.65687 0.00004 0.00138 -0.00007 0.00130 -2.65557 D9 -0.48517 -0.00000 -0.00007 -0.00006 -0.00014 -0.48531 D10 1.59113 0.00005 0.00180 -0.00032 0.00148 1.59261 D11 -1.25237 -0.00000 -0.00011 0.00024 0.00014 -1.25223 D12 0.91933 -0.00004 -0.00156 0.00025 -0.00130 0.91803 D13 2.99563 0.00001 0.00031 -0.00001 0.00032 2.99595 D14 -0.48517 -0.00000 -0.00007 -0.00006 -0.00014 -0.48531 D15 1.59113 0.00005 0.00180 -0.00032 0.00148 1.59261 D16 -2.65687 0.00004 0.00138 -0.00007 0.00130 -2.65557 D17 3.03644 -0.00004 0.00054 0.00011 0.00065 3.03709 D18 -1.17044 0.00001 0.00241 -0.00015 0.00226 -1.16818 D19 0.86474 0.00000 0.00199 0.00009 0.00209 0.86683 D20 0.91933 -0.00004 -0.00156 0.00025 -0.00130 0.91803 D21 2.99563 0.00001 0.00031 -0.00001 0.00032 2.99595 D22 -1.25237 -0.00000 -0.00011 0.00024 0.00014 -1.25223 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.006339 0.001800 NO RMS Displacement 0.002056 0.001200 NO Predicted change in Energy=-3.329027D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143192 -0.150906 -0.067243 2 1 0 -0.026434 0.060238 0.988213 3 6 0 1.538334 -0.111963 -0.509400 4 1 0 1.734074 -0.521653 -1.499947 5 35 0 0.595143 1.736056 -0.898850 6 6 0 2.693664 -0.003293 0.427911 7 1 0 2.439136 0.510312 1.358080 8 1 0 3.000677 -1.032749 0.669351 9 1 0 3.548278 0.485219 -0.047032 10 6 0 -0.930307 -0.881744 -0.801152 11 1 0 -1.909260 -0.424890 -0.635272 12 1 0 -0.732636 -0.963057 -1.872648 13 1 0 -0.968519 -1.896035 -0.374441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089653 0.000000 3 C 1.464049 2.172786 0.000000 4 H 2.172786 3.103052 1.089653 0.000000 5 Br 2.111032 2.599179 2.111032 2.599179 0.000000 6 C 2.602282 2.777933 1.491693 2.214982 3.031406 7 H 2.782106 2.533457 2.164752 3.119356 3.161723 8 H 3.079844 3.234146 2.091829 2.563466 3.989001 9 H 3.464054 3.745786 2.147157 2.532999 3.318312 10 C 1.491693 2.214982 2.602282 2.777933 3.031406 11 H 2.147157 2.532999 3.464054 3.745786 3.318312 12 H 2.164752 3.119356 2.782106 2.533457 3.161723 13 H 2.091829 2.563466 3.079844 3.234146 3.989001 6 7 8 9 10 6 C 0.000000 7 H 1.092606 0.000000 8 H 1.101058 1.780649 0.000000 9 H 1.092969 1.790298 1.765587 0.000000 10 C 3.926250 4.237128 4.199741 4.742890 0.000000 11 H 4.742890 4.874074 5.116544 5.564085 1.092969 12 H 4.237128 4.761151 4.517106 4.874074 1.092606 13 H 4.199741 4.517106 4.193958 5.116544 1.101058 11 12 13 11 H 0.000000 12 H 1.790298 0.000000 13 H 1.765587 1.780649 0.000000 Stoichiometry C4H8Br(1+) Framework group C2[C2(Br),X(C4H8)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.732025 -0.932059 2 1 0 0.975113 -1.206809 -1.037315 3 6 0 0.000000 0.732025 -0.932059 4 1 0 -0.975113 1.206809 -1.037315 5 35 0 -0.000000 -0.000000 1.047990 6 6 0 1.201124 1.552791 -1.261894 7 1 0 2.139935 1.042985 -1.032720 8 1 0 1.162800 1.745055 -2.345358 9 1 0 1.170955 2.523614 -0.760720 10 6 0 -1.201124 -1.552791 -1.261894 11 1 0 -1.170955 -2.523614 -0.760720 12 1 0 -2.139935 -1.042985 -1.032720 13 1 0 -1.162800 -1.745055 -2.345358 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4593084 2.9459934 1.7220801 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted cartesian basis functions of B symmetry. There are 56 symmetry adapted basis functions of A symmetry. There are 50 symmetry adapted basis functions of B symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 338.9532560873 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 106 RedAO= T EigKep= 7.41D-04 NBF= 56 50 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 56 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/533250/Gau-19587.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000140 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=27267710. 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) = -2728.65417018 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0064 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 0.000330668 0.000218914 -0.000140508 2 1 -0.000061971 -0.000049902 0.000088304 3 6 -0.000382464 0.000174900 0.000011760 4 1 0.000078496 -0.000075737 -0.000047229 5 35 0.000028159 -0.000214100 0.000069995 6 6 0.000036094 0.000004778 0.000001791 7 1 -0.000027566 0.000007700 0.000051018 8 1 0.000017667 -0.000053355 0.000022227 9 1 0.000003025 0.000022142 -0.000051128 10 6 -0.000035965 -0.000005765 -0.000001468 11 1 -0.000012024 0.000046280 0.000028759 12 1 0.000028819 -0.000017224 -0.000047904 13 1 -0.000002939 -0.000058630 0.000014383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382464 RMS 0.000108230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208992 RMS 0.000048929 Search for a local minimum. Step number 9 out of a maximum of 67 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 6 7 8 9 DE= -3.98D-06 DEPred=-3.33D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 3.1495D+00 3.7296D-02 Trust test= 1.20D+00 RLast= 1.24D-02 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00255 0.00535 0.02063 0.02276 0.03596 Eigenvalues --- 0.05192 0.05360 0.06046 0.06118 0.08215 Eigenvalues --- 0.10330 0.12251 0.15392 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16118 0.17397 0.19192 Eigenvalues --- 0.21511 0.21660 0.30200 0.30616 0.32137 Eigenvalues --- 0.32149 0.32233 0.32241 0.32242 0.32254 Eigenvalues --- 0.32260 0.38339 0.44261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-9.37205787D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56919 -0.65368 0.09008 0.00759 -0.01318 Iteration 1 RMS(Cart)= 0.00101526 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000144 ClnCor: largest displacement from symmetrization is 3.05D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05915 0.00009 0.00011 0.00010 0.00021 2.05935 R2 2.76665 -0.00021 -0.00032 -0.00023 -0.00055 2.76610 R3 3.98927 -0.00012 -0.00109 -0.00044 -0.00153 3.98774 R4 2.81889 0.00004 0.00013 0.00013 0.00026 2.81915 R5 2.05915 0.00009 0.00011 0.00010 0.00021 2.05935 R6 3.98927 -0.00012 -0.00109 -0.00044 -0.00153 3.98774 R7 2.81889 0.00004 0.00013 0.00013 0.00026 2.81915 R8 2.06473 0.00005 0.00010 0.00000 0.00010 2.06483 R9 2.08070 0.00006 0.00001 0.00007 0.00008 2.08078 R10 2.06541 0.00003 0.00019 -0.00011 0.00008 2.06549 R11 2.06541 0.00003 0.00019 -0.00011 0.00008 2.06549 R12 2.06473 0.00005 0.00010 0.00000 0.00010 2.06483 R13 2.08070 0.00006 0.00001 0.00007 0.00008 2.08078 A1 2.02163 0.00006 0.00020 0.00031 0.00051 2.02214 A2 1.81491 0.00003 0.00101 0.00007 0.00108 1.81599 A3 2.04819 -0.00005 -0.00037 -0.00029 -0.00065 2.04754 A4 2.15343 -0.00001 0.00001 -0.00006 -0.00005 2.15338 A5 1.98034 -0.00001 -0.00039 0.00013 -0.00025 1.98009 A6 2.02163 0.00006 0.00020 0.00031 0.00051 2.02214 A7 2.15343 -0.00001 0.00001 -0.00006 -0.00005 2.15338 A8 1.81491 0.00003 0.00101 0.00007 0.00108 1.81599 A9 2.04819 -0.00005 -0.00037 -0.00029 -0.00065 2.04754 A10 1.98034 -0.00001 -0.00039 0.00013 -0.00025 1.98009 A11 1.97008 -0.00000 -0.00012 0.00006 -0.00006 1.97001 A12 1.86046 0.00002 0.00007 0.00009 0.00016 1.86062 A13 1.94456 -0.00006 -0.00016 -0.00022 -0.00038 1.94417 A14 1.89418 -0.00001 0.00041 -0.00024 0.00017 1.89435 A15 1.91983 0.00004 -0.00012 0.00020 0.00007 1.91990 A16 1.87041 0.00002 -0.00004 0.00011 0.00007 1.87048 A17 1.94456 -0.00006 -0.00016 -0.00022 -0.00038 1.94417 A18 1.97008 -0.00000 -0.00012 0.00006 -0.00006 1.97001 A19 1.86046 0.00002 0.00007 0.00009 0.00016 1.86062 A20 1.91983 0.00004 -0.00012 0.00020 0.00007 1.91990 A21 1.87041 0.00002 -0.00004 0.00011 0.00007 1.87048 A22 1.89418 -0.00001 0.00041 -0.00024 0.00017 1.89435 D1 2.92654 -0.00005 -0.00215 0.00004 -0.00211 2.92443 D2 0.16047 -0.00002 -0.00158 0.00019 -0.00139 0.15908 D3 0.16047 -0.00002 -0.00158 0.00019 -0.00139 0.15908 D4 -2.60559 0.00001 -0.00101 0.00033 -0.00068 -2.60627 D5 0.86683 0.00000 0.00205 -0.00000 0.00204 0.86887 D6 3.03709 0.00000 0.00166 0.00013 0.00179 3.03888 D7 -1.16818 0.00000 0.00214 -0.00007 0.00207 -1.16611 D8 -2.65557 -0.00000 0.00157 -0.00003 0.00155 -2.65402 D9 -0.48531 -0.00000 0.00119 0.00011 0.00130 -0.48401 D10 1.59261 -0.00000 0.00166 -0.00010 0.00157 1.59418 D11 -1.25223 0.00001 0.00128 0.00002 0.00130 -1.25093 D12 0.91803 0.00001 0.00089 0.00015 0.00105 0.91907 D13 2.99595 0.00001 0.00137 -0.00005 0.00132 2.99727 D14 -0.48531 -0.00000 0.00119 0.00011 0.00130 -0.48401 D15 1.59261 -0.00000 0.00166 -0.00010 0.00157 1.59418 D16 -2.65557 -0.00000 0.00157 -0.00003 0.00155 -2.65402 D17 3.03709 0.00000 0.00166 0.00013 0.00179 3.03888 D18 -1.16818 0.00000 0.00214 -0.00007 0.00207 -1.16611 D19 0.86683 0.00000 0.00205 -0.00000 0.00204 0.86887 D20 0.91803 0.00001 0.00089 0.00015 0.00105 0.91907 D21 2.99595 0.00001 0.00137 -0.00005 0.00132 2.99727 D22 -1.25223 0.00001 0.00128 0.00002 0.00130 -1.25093 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.002994 0.001800 NO RMS Displacement 0.001015 0.001200 YES Predicted change in Energy=-4.548261D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143377 -0.150986 -0.067150 2 1 0 -0.026555 0.059130 0.988576 3 6 0 1.538181 -0.112123 -0.509415 4 1 0 1.734478 -0.522700 -1.499605 5 35 0 0.595259 1.735173 -0.898562 6 6 0 2.693688 -0.003058 0.427851 7 1 0 2.438800 0.509736 1.358430 8 1 0 3.001965 -1.032381 0.668441 9 1 0 3.547519 0.486803 -0.047208 10 6 0 -0.930391 -0.881532 -0.801238 11 1 0 -1.908909 -0.423376 -0.636109 12 1 0 -0.732149 -0.963631 -1.872622 13 1 0 -0.969922 -1.895521 -0.373819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089763 0.000000 3 C 1.463758 2.172948 0.000000 4 H 2.172948 3.103354 1.089763 0.000000 5 Br 2.110223 2.599435 2.110223 2.599435 0.000000 6 C 2.602114 2.778129 1.491832 2.214769 3.030549 7 H 2.781690 2.533340 2.164872 3.119353 3.161385 8 H 3.080499 3.235091 2.092100 2.562562 3.988369 9 H 3.463431 3.745632 2.147042 2.532918 3.316485 10 C 1.491832 2.214769 2.602114 2.778129 3.030549 11 H 2.147042 2.532918 3.463431 3.745632 3.316485 12 H 2.164872 3.119353 2.781690 2.533340 3.161385 13 H 2.092100 2.562562 3.080499 3.235091 3.988369 6 7 8 9 10 6 C 0.000000 7 H 1.092659 0.000000 8 H 1.101100 1.780832 0.000000 9 H 1.093011 1.790420 1.765701 0.000000 10 C 3.926363 4.236891 4.200730 4.742634 0.000000 11 H 4.742634 4.873547 5.117560 5.563078 1.093011 12 H 4.236891 4.760822 4.517226 4.873547 1.092659 13 H 4.200730 4.517226 4.196094 5.117560 1.101100 11 12 13 11 H 0.000000 12 H 1.790420 0.000000 13 H 1.765701 1.780832 0.000000 Stoichiometry C4H8Br(1+) Framework group C2[C2(Br),X(C4H8)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.731879 -0.931728 2 1 0 0.974859 -1.207208 -1.037999 3 6 0 0.000000 0.731879 -0.931728 4 1 0 -0.974859 1.207208 -1.037999 5 35 0 0.000000 -0.000000 1.047513 6 6 0 1.201387 1.552660 -1.261198 7 1 0 2.140123 1.042224 -1.032871 8 1 0 1.162718 1.746393 -2.344431 9 1 0 1.171488 2.522811 -0.758619 10 6 0 -1.201387 -1.552660 -1.261198 11 1 0 -1.171488 -2.522811 -0.758619 12 1 0 -2.140123 -1.042224 -1.032871 13 1 0 -1.162718 -1.746393 -2.344431 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4592384 2.9484674 1.7229217 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted cartesian basis functions of B symmetry. There are 56 symmetry adapted basis functions of A symmetry. There are 50 symmetry adapted basis functions of B symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 339.0209693771 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 106 RedAO= T EigKep= 7.41D-04 NBF= 56 50 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 56 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/533250/Gau-19587.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000070 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=27267710. 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) = -2728.65417075 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0064 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 0.000061210 0.000031075 -0.000048374 2 1 -0.000003298 0.000000486 0.000014653 3 6 -0.000070298 0.000038022 0.000025784 4 1 0.000004204 -0.000007373 -0.000012401 5 35 0.000003279 -0.000024934 0.000008152 6 6 0.000024021 -0.000000064 -0.000007945 7 1 -0.000006970 -0.000005214 0.000018447 8 1 0.000002145 -0.000012000 0.000016178 9 1 0.000002942 0.000003024 -0.000015097 10 6 -0.000023874 -0.000001049 0.000008308 11 1 -0.000004714 0.000010448 0.000010692 12 1 0.000009386 -0.000013160 -0.000012440 13 1 0.000001967 -0.000019261 -0.000005958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070298 RMS 0.000021885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041398 RMS 0.000011020 Search for a local minimum. Step number 10 out of a maximum of 67 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 6 7 8 9 10 DE= -5.74D-07 DEPred=-4.55D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 7.99D-03 DXMaxT set to 1.87D+00 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00254 0.00535 0.02104 0.02278 0.03744 Eigenvalues --- 0.05286 0.05362 0.06072 0.06118 0.08215 Eigenvalues --- 0.09781 0.11687 0.15390 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16043 0.17189 0.19135 Eigenvalues --- 0.21513 0.21660 0.30110 0.30616 0.32149 Eigenvalues --- 0.32152 0.32233 0.32241 0.32244 0.32260 Eigenvalues --- 0.32269 0.37159 0.38811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-3.98015606D-08. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.21410 -0.26845 0.03836 0.01305 0.00295 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00014516 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 8.41D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05935 0.00001 0.00007 -0.00002 0.00005 2.05940 R2 2.76610 -0.00004 -0.00027 0.00011 -0.00016 2.76594 R3 3.98774 -0.00002 -0.00009 -0.00008 -0.00017 3.98757 R4 2.81915 0.00002 0.00001 0.00010 0.00011 2.81926 R5 2.05935 0.00001 0.00007 -0.00002 0.00005 2.05940 R6 3.98774 -0.00002 -0.00009 -0.00008 -0.00017 3.98757 R7 2.81915 0.00002 0.00001 0.00010 0.00011 2.81926 R8 2.06483 0.00002 0.00005 -0.00000 0.00005 2.06487 R9 2.08078 0.00002 0.00007 -0.00002 0.00005 2.08082 R10 2.06549 0.00001 0.00001 0.00001 0.00003 2.06552 R11 2.06549 0.00001 0.00001 0.00001 0.00003 2.06552 R12 2.06483 0.00002 0.00005 -0.00000 0.00005 2.06487 R13 2.08078 0.00002 0.00007 -0.00002 0.00005 2.08082 A1 2.02214 -0.00000 0.00002 -0.00002 -0.00000 2.02214 A2 1.81599 -0.00000 0.00004 -0.00000 0.00004 1.81602 A3 2.04754 -0.00001 -0.00004 -0.00006 -0.00011 2.04743 A4 2.15338 0.00001 -0.00002 0.00007 0.00006 2.15344 A5 1.98009 0.00000 0.00006 0.00006 0.00011 1.98020 A6 2.02214 -0.00000 0.00002 -0.00002 -0.00000 2.02214 A7 2.15338 0.00001 -0.00002 0.00007 0.00006 2.15344 A8 1.81599 -0.00000 0.00004 -0.00000 0.00004 1.81602 A9 2.04754 -0.00001 -0.00004 -0.00006 -0.00011 2.04743 A10 1.98009 0.00000 0.00006 0.00006 0.00011 1.98020 A11 1.97001 0.00000 -0.00001 -0.00000 -0.00001 1.97000 A12 1.86062 0.00001 0.00002 0.00003 0.00005 1.86067 A13 1.94417 -0.00002 -0.00011 0.00004 -0.00007 1.94410 A14 1.89435 -0.00001 -0.00011 -0.00004 -0.00015 1.89420 A15 1.91990 0.00001 0.00012 -0.00001 0.00011 1.92001 A16 1.87048 0.00000 0.00009 -0.00002 0.00007 1.87055 A17 1.94417 -0.00002 -0.00011 0.00004 -0.00007 1.94410 A18 1.97001 0.00000 -0.00001 -0.00000 -0.00001 1.97000 A19 1.86062 0.00001 0.00002 0.00003 0.00005 1.86067 A20 1.91990 0.00001 0.00012 -0.00001 0.00011 1.92001 A21 1.87048 0.00000 0.00009 -0.00002 0.00007 1.87055 A22 1.89435 -0.00001 -0.00011 -0.00004 -0.00015 1.89420 D1 2.92443 -0.00000 -0.00011 0.00002 -0.00009 2.92434 D2 0.15908 0.00000 0.00003 0.00005 0.00008 0.15916 D3 0.15908 0.00000 0.00003 0.00005 0.00008 0.15916 D4 -2.60627 0.00001 0.00017 0.00008 0.00026 -2.60602 D5 0.86887 0.00000 -0.00011 0.00000 -0.00010 0.86877 D6 3.03888 0.00000 -0.00005 0.00003 -0.00002 3.03886 D7 -1.16611 -0.00000 -0.00017 -0.00001 -0.00018 -1.16629 D8 -2.65402 -0.00001 -0.00024 -0.00002 -0.00026 -2.65428 D9 -0.48401 -0.00000 -0.00018 0.00000 -0.00018 -0.48419 D10 1.59418 -0.00001 -0.00030 -0.00003 -0.00033 1.59385 D11 -1.25093 0.00000 -0.00017 0.00001 -0.00016 -1.25110 D12 0.91907 0.00001 -0.00012 0.00003 -0.00008 0.91899 D13 2.99727 0.00000 -0.00024 -0.00000 -0.00024 2.99703 D14 -0.48401 -0.00000 -0.00018 0.00000 -0.00018 -0.48419 D15 1.59418 -0.00001 -0.00030 -0.00003 -0.00033 1.59385 D16 -2.65402 -0.00001 -0.00024 -0.00002 -0.00026 -2.65428 D17 3.03888 0.00000 -0.00005 0.00003 -0.00002 3.03886 D18 -1.16611 -0.00000 -0.00017 -0.00001 -0.00018 -1.16629 D19 0.86887 0.00000 -0.00011 0.00000 -0.00010 0.86877 D20 0.91907 0.00001 -0.00012 0.00003 -0.00008 0.91899 D21 2.99727 0.00000 -0.00024 -0.00000 -0.00024 2.99703 D22 -1.25093 0.00000 -0.00017 0.00001 -0.00016 -1.25110 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000373 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-1.924816D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4638 -DE/DX = 0.0 ! ! R3 R(1,5) 2.1102 -DE/DX = 0.0 ! ! R4 R(1,10) 1.4918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,5) 2.1102 -DE/DX = 0.0 ! ! R7 R(3,6) 1.4918 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0927 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1011 -DE/DX = 0.0 ! ! R10 R(6,9) 1.093 -DE/DX = 0.0 ! ! R11 R(10,11) 1.093 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0927 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1011 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.8602 -DE/DX = 0.0 ! ! A2 A(2,1,5) 104.0485 -DE/DX = 0.0 ! ! A3 A(2,1,10) 117.3152 -DE/DX = 0.0 ! ! A4 A(3,1,10) 123.3796 -DE/DX = 0.0 ! ! A5 A(5,1,10) 113.4506 -DE/DX = 0.0 ! ! A6 A(1,3,4) 115.8602 -DE/DX = 0.0 ! ! A7 A(1,3,6) 123.3796 -DE/DX = 0.0 ! ! A8 A(4,3,5) 104.0485 -DE/DX = 0.0 ! ! A9 A(4,3,6) 117.3152 -DE/DX = 0.0 ! ! A10 A(5,3,6) 113.4506 -DE/DX = 0.0 ! ! A11 A(3,6,7) 112.8735 -DE/DX = 0.0 ! ! A12 A(3,6,8) 106.6059 -DE/DX = 0.0 ! ! A13 A(3,6,9) 111.393 -DE/DX = 0.0 ! ! A14 A(7,6,8) 108.5382 -DE/DX = 0.0 ! ! A15 A(7,6,9) 110.0022 -DE/DX = 0.0 ! ! A16 A(8,6,9) 107.1708 -DE/DX = 0.0 ! ! A17 A(1,10,11) 111.393 -DE/DX = 0.0 ! ! A18 A(1,10,12) 112.8735 -DE/DX = 0.0 ! ! A19 A(1,10,13) 106.6059 -DE/DX = 0.0 ! ! A20 A(11,10,12) 110.0022 -DE/DX = 0.0 ! ! A21 A(11,10,13) 107.1708 -DE/DX = 0.0 ! ! A22 A(12,10,13) 108.5382 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 167.5572 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 9.1145 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 9.1145 -DE/DX = 0.0 ! ! D4 D(10,1,3,6) -149.3283 -DE/DX = 0.0 ! ! D5 D(2,1,10,11) 49.7829 -DE/DX = 0.0 ! ! D6 D(2,1,10,12) 174.1151 -DE/DX = 0.0 ! ! D7 D(2,1,10,13) -66.8132 -DE/DX = 0.0 ! ! D8 D(3,1,10,11) -152.0642 -DE/DX = 0.0 ! ! D9 D(3,1,10,12) -27.7319 -DE/DX = 0.0 ! ! D10 D(3,1,10,13) 91.3397 -DE/DX = 0.0 ! ! D11 D(5,1,10,11) -71.6732 -DE/DX = 0.0 ! ! D12 D(5,1,10,12) 52.6591 -DE/DX = 0.0 ! ! D13 D(5,1,10,13) 171.7308 -DE/DX = 0.0 ! ! D14 D(1,3,6,7) -27.7319 -DE/DX = 0.0 ! ! D15 D(1,3,6,8) 91.3397 -DE/DX = 0.0 ! ! D16 D(1,3,6,9) -152.0642 -DE/DX = 0.0 ! ! D17 D(4,3,6,7) 174.1151 -DE/DX = 0.0 ! ! D18 D(4,3,6,8) -66.8132 -DE/DX = 0.0 ! ! D19 D(4,3,6,9) 49.7829 -DE/DX = 0.0 ! ! D20 D(5,3,6,7) 52.6591 -DE/DX = 0.0 ! ! D21 D(5,3,6,8) 171.7308 -DE/DX = 0.0 ! ! D22 D(5,3,6,9) -71.6732 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143377 -0.150986 -0.067150 2 1 0 -0.026555 0.059130 0.988576 3 6 0 1.538181 -0.112123 -0.509415 4 1 0 1.734478 -0.522700 -1.499605 5 35 0 0.595259 1.735173 -0.898562 6 6 0 2.693688 -0.003058 0.427851 7 1 0 2.438800 0.509736 1.358430 8 1 0 3.001965 -1.032381 0.668441 9 1 0 3.547519 0.486803 -0.047208 10 6 0 -0.930391 -0.881532 -0.801238 11 1 0 -1.908909 -0.423376 -0.636109 12 1 0 -0.732149 -0.963631 -1.872622 13 1 0 -0.969922 -1.895521 -0.373819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089763 0.000000 3 C 1.463758 2.172948 0.000000 4 H 2.172948 3.103354 1.089763 0.000000 5 Br 2.110223 2.599435 2.110223 2.599435 0.000000 6 C 2.602114 2.778129 1.491832 2.214769 3.030549 7 H 2.781690 2.533340 2.164872 3.119353 3.161385 8 H 3.080499 3.235091 2.092100 2.562562 3.988369 9 H 3.463431 3.745632 2.147042 2.532918 3.316485 10 C 1.491832 2.214769 2.602114 2.778129 3.030549 11 H 2.147042 2.532918 3.463431 3.745632 3.316485 12 H 2.164872 3.119353 2.781690 2.533340 3.161385 13 H 2.092100 2.562562 3.080499 3.235091 3.988369 6 7 8 9 10 6 C 0.000000 7 H 1.092659 0.000000 8 H 1.101100 1.780832 0.000000 9 H 1.093011 1.790420 1.765701 0.000000 10 C 3.926363 4.236891 4.200730 4.742634 0.000000 11 H 4.742634 4.873547 5.117560 5.563078 1.093011 12 H 4.236891 4.760822 4.517226 4.873547 1.092659 13 H 4.200730 4.517226 4.196094 5.117560 1.101100 11 12 13 11 H 0.000000 12 H 1.790420 0.000000 13 H 1.765701 1.780832 0.000000 Stoichiometry C4H8Br(1+) Framework group C2[C2(Br),X(C4H8)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.731879 -0.931728 2 1 0 0.974859 -1.207208 -1.037999 3 6 0 -0.000000 0.731879 -0.931728 4 1 0 -0.974859 1.207208 -1.037999 5 35 0 -0.000000 -0.000000 1.047513 6 6 0 1.201387 1.552660 -1.261198 7 1 0 2.140123 1.042224 -1.032871 8 1 0 1.162718 1.746393 -2.344431 9 1 0 1.171488 2.522811 -0.758619 10 6 0 -1.201387 -1.552660 -1.261198 11 1 0 -1.171488 -2.522811 -0.758619 12 1 0 -2.140123 -1.042224 -1.032871 13 1 0 -1.162718 -1.746393 -2.344431 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4592384 2.9484674 1.7229217 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.15115 -62.11298 -56.63339 -56.63018 -56.62866 Alpha occ. eigenvalues -- -10.48518 -10.48483 -10.38235 -10.38235 -8.82392 Alpha occ. eigenvalues -- -6.77802 -6.76701 -6.76182 -2.89386 -2.89180 Alpha occ. eigenvalues -- -2.88763 -2.87886 -2.87848 -1.09677 -0.95578 Alpha occ. eigenvalues -- -0.95313 -0.85454 -0.79665 -0.68065 -0.67135 Alpha occ. eigenvalues -- -0.64433 -0.61385 -0.59030 -0.58432 -0.57607 Alpha occ. eigenvalues -- -0.54405 -0.52553 -0.50365 Alpha virt. eigenvalues -- -0.27097 -0.24554 -0.08104 -0.08061 -0.05528 Alpha virt. eigenvalues -- -0.03132 -0.02387 -0.01036 -0.00432 0.00475 Alpha virt. eigenvalues -- 0.01149 0.07856 0.09711 0.11605 0.19531 Alpha virt. eigenvalues -- 0.21389 0.22186 0.24050 0.26871 0.28526 Alpha virt. eigenvalues -- 0.29336 0.31665 0.32367 0.33271 0.39564 Alpha virt. eigenvalues -- 0.46319 0.46699 0.51081 0.52694 0.54931 Alpha virt. eigenvalues -- 0.60795 0.61719 0.62343 0.66969 0.67782 Alpha virt. eigenvalues -- 0.70827 0.71881 0.72231 0.74907 0.77275 Alpha virt. eigenvalues -- 0.77350 0.84908 1.00051 1.06089 1.11285 Alpha virt. eigenvalues -- 1.24245 1.28383 1.30330 1.36442 1.48088 Alpha virt. eigenvalues -- 1.56769 1.66555 1.68730 1.70525 1.75380 Alpha virt. eigenvalues -- 1.75874 1.91573 1.96597 2.01239 2.03803 Alpha virt. eigenvalues -- 2.08469 2.10790 2.16350 2.19782 2.40092 Alpha virt. eigenvalues -- 2.48114 2.55731 3.91614 4.00706 4.18702 Alpha virt. eigenvalues -- 4.23219 8.41791 73.42589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.102791 0.369554 0.302308 -0.040776 0.128970 -0.035774 2 H 0.369554 0.439673 -0.040776 0.002719 -0.018893 -0.000022 3 C 0.302308 -0.040776 5.102791 0.369554 0.128970 0.352776 4 H -0.040776 0.002719 0.369554 0.439673 -0.018893 -0.026714 5 Br 0.128970 -0.018893 0.128970 -0.018893 34.640279 -0.032876 6 C -0.035774 -0.000022 0.352776 -0.026714 -0.032876 5.106187 7 H -0.004241 0.003089 -0.035366 0.003188 -0.000107 0.381783 8 H -0.001973 0.000056 -0.026252 -0.001073 0.003221 0.358690 9 H 0.003600 0.000054 -0.024574 -0.002240 -0.004249 0.373656 10 C 0.352776 -0.026714 -0.035774 -0.000022 -0.032876 0.002246 11 H -0.024574 -0.002240 0.003600 0.000054 -0.004249 -0.000087 12 H -0.035366 0.003188 -0.004241 0.003089 -0.000107 0.000155 13 H -0.026252 -0.001073 -0.001973 0.000056 0.003221 -0.000017 7 8 9 10 11 12 1 C -0.004241 -0.001973 0.003600 0.352776 -0.024574 -0.035366 2 H 0.003089 0.000056 0.000054 -0.026714 -0.002240 0.003188 3 C -0.035366 -0.026252 -0.024574 -0.035774 0.003600 -0.004241 4 H 0.003188 -0.001073 -0.002240 -0.000022 0.000054 0.003089 5 Br -0.000107 0.003221 -0.004249 -0.032876 -0.004249 -0.000107 6 C 0.381783 0.358690 0.373656 0.002246 -0.000087 0.000155 7 H 0.475557 -0.019922 -0.021271 0.000155 0.000001 0.000002 8 H -0.019922 0.466903 -0.019526 -0.000017 -0.000002 -0.000000 9 H -0.021271 -0.019526 0.455802 -0.000087 0.000002 0.000001 10 C 0.000155 -0.000017 -0.000087 5.106187 0.373656 0.381783 11 H 0.000001 -0.000002 0.000002 0.373656 0.455802 -0.021271 12 H 0.000002 -0.000000 0.000001 0.381783 -0.021271 0.475557 13 H -0.000000 0.000002 -0.000002 0.358690 -0.019526 -0.019922 13 1 C -0.026252 2 H -0.001073 3 C -0.001973 4 H 0.000056 5 Br 0.003221 6 C -0.000017 7 H -0.000000 8 H 0.000002 9 H -0.000002 10 C 0.358690 11 H -0.019526 12 H -0.019922 13 H 0.466903 Mulliken charges: 1 1 C -0.091042 2 H 0.271386 3 C -0.091042 4 H 0.271386 5 Br 0.207591 6 C -0.480001 7 H 0.217132 8 H 0.239893 9 H 0.238836 10 C -0.480001 11 H 0.238836 12 H 0.217132 13 H 0.239893 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.180344 3 C 0.180344 5 Br 0.207591 6 C 0.215860 10 C 0.215860 Electronic spatial extent (au): = 708.1289 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -3.5761 Tot= 3.5761 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7761 YY= -32.0424 ZZ= -31.3376 XY= 3.1546 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3907 YY= 1.3430 ZZ= 2.0478 XY= 3.1546 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 24.5241 XYY= 0.0000 XXY= -0.0000 XXZ= 2.9552 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.7182 XYZ= -4.7233 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.8151 YYYY= -265.4566 ZZZZ= -311.0103 XXXY= -74.0161 XXXZ= 0.0000 YYYX= -62.3854 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.5643 XXZZ= -85.0864 YYZZ= -92.6100 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -17.0781 N-N= 3.390209693771D+02 E-N=-7.159076101990D+03 KE= 2.711364003358D+03 Symmetry A KE= 1.967257021311D+03 Symmetry B KE= 7.441069820471D+02 B after Tr= 0.017599 -0.100671 0.043649 Rot= 0.999995 0.000404 -0.003073 0.001004 Ang= 0.37 deg. Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 Br,1,B4,2,A3,3,D2,0 C,3,B5,1,A4,2,D3,0 H,6,B6,3,A5,1,D4,0 H,6,B7,3,A6,1,D5,0 H,6,B8,3,A7,1,D6,0 C,1,B9,2,A8,3,D7,0 H,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 H,10,B12,1,A11,2,D10,0 Variables: B1=1.08976255 B2=1.46375764 B3=1.08976255 B4=2.11022259 B5=1.49183159 B6=1.09265901 B7=1.10110031 B8=1.09301064 B9=1.49183159 B10=1.09301064 B11=1.09265901 B12=1.10110031 A1=115.86020499 A2=115.86020499 A3=104.04845852 A4=123.37959386 A5=112.87351528 A6=106.60588962 A7=111.39298087 A8=117.31517053 A9=111.39298087 A10=112.87351528 A11=106.60588962 D1=167.557242 D2=-73.97746504 D3=9.11446621 D4=-27.73192454 D5=91.3397334 D6=-152.06420324 D7=159.79832127 D8=49.782854 D9=174.1151327 D10=-66.81320936 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\FOpt\RB3LYP\6-31G(d)\C4H8Br1(1+)\BESSELMAN\14-Oc t-2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H8Br(+1) S,S -bromonium of trans-2-butene\\1,1\C,0.1433770341,-0.1509859536,-0.0671 496462\H,-0.0265547286,0.0591296575,0.988576186\C,1.5381807282,-0.1121 229149,-0.5094151223\H,1.7344779749,-0.5226995527,-1.4996053173\Br,0.5 952589484,1.7351732108,-0.8985615381\C,2.6936884106,-0.0030584295,0.42 78513433\H,2.4387997941,0.5097359387,1.3584304277\H,3.0019647127,-1.03 23806925,0.6684408313\H,3.5475192891,0.4868027379,-0.047207743\C,-0.93 03907156,-0.8815323297,-0.8012384049\H,-1.9089088391,-0.4233762647,-0. 6361094554\H,-0.7321489859,-0.9636312819,-1.8726224079\H,-0.9699221552 ,-1.8955205971,-0.3738194532\\Version=ES64L-G16RevC.01\State=1-A\HF=-2 728.6541708\RMSD=5.514e-09\RMSF=2.189e-05\Dipole=0.1745262,-1.3269505, 0.4338127\Quadrupole=1.9740458,1.1195736,-3.0936194,0.3736123,0.961137 9,-1.3827013\PG=C02 [C2(Br1),X(C4H8)]\\@ The archive entry for this job was punched. THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 8 minutes 24.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 44.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 14 14:53:02 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=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-13362/533250/Gau-19587.chk" ------------------------------------------ C4H8Br(+1) S,S-bromonium of trans-2-butene ------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1433770341,-0.1509859536,-0.0671496462 H,0,-0.0265547286,0.0591296575,0.988576186 C,0,1.5381807282,-0.1121229149,-0.5094151223 H,0,1.7344779749,-0.5226995527,-1.4996053173 Br,0,0.5952589484,1.7351732108,-0.8985615381 C,0,2.6936884106,-0.0030584295,0.4278513433 H,0,2.4387997941,0.5097359387,1.3584304277 H,0,3.0019647127,-1.0323806925,0.6684408313 H,0,3.5475192891,0.4868027379,-0.047207743 C,0,-0.9303907156,-0.8815323297,-0.8012384049 H,0,-1.9089088391,-0.4233762647,-0.6361094554 H,0,-0.7321489859,-0.9636312819,-1.8726224079 H,0,-0.9699221552,-1.8955205971,-0.3738194532 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4638 calculate D2E/DX2 analytically ! ! R3 R(1,5) 2.1102 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.4918 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(3,5) 2.1102 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.4918 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0927 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1011 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.093 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.093 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0927 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.1011 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.8602 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 104.0485 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 117.3152 calculate D2E/DX2 analytically ! ! A4 A(3,1,10) 123.3796 calculate D2E/DX2 analytically ! ! A5 A(5,1,10) 113.4506 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 115.8602 calculate D2E/DX2 analytically ! ! A7 A(1,3,6) 123.3796 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 104.0485 calculate D2E/DX2 analytically ! ! A9 A(4,3,6) 117.3152 calculate D2E/DX2 analytically ! ! A10 A(5,3,6) 113.4506 calculate D2E/DX2 analytically ! ! A11 A(3,6,7) 112.8735 calculate D2E/DX2 analytically ! ! A12 A(3,6,8) 106.6059 calculate D2E/DX2 analytically ! ! A13 A(3,6,9) 111.393 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 108.5382 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 110.0022 calculate D2E/DX2 analytically ! ! A16 A(8,6,9) 107.1708 calculate D2E/DX2 analytically ! ! A17 A(1,10,11) 111.393 calculate D2E/DX2 analytically ! ! A18 A(1,10,12) 112.8735 calculate D2E/DX2 analytically ! ! A19 A(1,10,13) 106.6059 calculate D2E/DX2 analytically ! ! A20 A(11,10,12) 110.0022 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 107.1708 calculate D2E/DX2 analytically ! ! A22 A(12,10,13) 108.5382 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 167.5572 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 9.1145 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 9.1145 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,6) -149.3283 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,11) 49.7829 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,12) 174.1151 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,13) -66.8132 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,11) -152.0642 calculate D2E/DX2 analytically ! ! D9 D(3,1,10,12) -27.7319 calculate D2E/DX2 analytically ! ! D10 D(3,1,10,13) 91.3397 calculate D2E/DX2 analytically ! ! D11 D(5,1,10,11) -71.6732 calculate D2E/DX2 analytically ! ! D12 D(5,1,10,12) 52.6591 calculate D2E/DX2 analytically ! ! D13 D(5,1,10,13) 171.7308 calculate D2E/DX2 analytically ! ! D14 D(1,3,6,7) -27.7319 calculate D2E/DX2 analytically ! ! D15 D(1,3,6,8) 91.3397 calculate D2E/DX2 analytically ! ! D16 D(1,3,6,9) -152.0642 calculate D2E/DX2 analytically ! ! D17 D(4,3,6,7) 174.1151 calculate D2E/DX2 analytically ! ! D18 D(4,3,6,8) -66.8132 calculate D2E/DX2 analytically ! ! D19 D(4,3,6,9) 49.7829 calculate D2E/DX2 analytically ! ! D20 D(5,3,6,7) 52.6591 calculate D2E/DX2 analytically ! ! D21 D(5,3,6,8) 171.7308 calculate D2E/DX2 analytically ! ! D22 D(5,3,6,9) -71.6732 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 0.143377 -0.150986 -0.067150 2 1 0 -0.026555 0.059130 0.988576 3 6 0 1.538181 -0.112123 -0.509415 4 1 0 1.734478 -0.522700 -1.499605 5 35 0 0.595259 1.735173 -0.898562 6 6 0 2.693688 -0.003058 0.427851 7 1 0 2.438800 0.509736 1.358430 8 1 0 3.001965 -1.032381 0.668441 9 1 0 3.547519 0.486803 -0.047208 10 6 0 -0.930391 -0.881532 -0.801238 11 1 0 -1.908909 -0.423376 -0.636109 12 1 0 -0.732149 -0.963631 -1.872622 13 1 0 -0.969922 -1.895521 -0.373819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089763 0.000000 3 C 1.463758 2.172948 0.000000 4 H 2.172948 3.103354 1.089763 0.000000 5 Br 2.110223 2.599435 2.110223 2.599435 0.000000 6 C 2.602114 2.778129 1.491832 2.214769 3.030549 7 H 2.781690 2.533340 2.164872 3.119353 3.161385 8 H 3.080499 3.235091 2.092100 2.562562 3.988369 9 H 3.463431 3.745632 2.147042 2.532918 3.316485 10 C 1.491832 2.214769 2.602114 2.778129 3.030549 11 H 2.147042 2.532918 3.463431 3.745632 3.316485 12 H 2.164872 3.119353 2.781690 2.533340 3.161385 13 H 2.092100 2.562562 3.080499 3.235091 3.988369 6 7 8 9 10 6 C 0.000000 7 H 1.092659 0.000000 8 H 1.101100 1.780832 0.000000 9 H 1.093011 1.790420 1.765701 0.000000 10 C 3.926363 4.236891 4.200730 4.742634 0.000000 11 H 4.742634 4.873547 5.117560 5.563078 1.093011 12 H 4.236891 4.760822 4.517226 4.873547 1.092659 13 H 4.200730 4.517226 4.196094 5.117560 1.101100 11 12 13 11 H 0.000000 12 H 1.790420 0.000000 13 H 1.765701 1.780832 0.000000 Stoichiometry C4H8Br(1+) Framework group C2[C2(Br),X(C4H8)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.731879 -0.931728 2 1 0 0.974859 -1.207208 -1.037999 3 6 0 0.000000 0.731879 -0.931728 4 1 0 -0.974859 1.207208 -1.037999 5 35 0 -0.000000 -0.000000 1.047513 6 6 0 1.201387 1.552660 -1.261198 7 1 0 2.140123 1.042224 -1.032871 8 1 0 1.162718 1.746393 -2.344431 9 1 0 1.171488 2.522811 -0.758619 10 6 0 -1.201387 -1.552660 -1.261198 11 1 0 -1.171488 -2.522811 -0.758619 12 1 0 -2.140123 -1.042224 -1.032871 13 1 0 -1.162718 -1.746393 -2.344431 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4592384 2.9484674 1.7229217 Standard basis: 6-31G(d) (6D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted cartesian basis functions of B symmetry. There are 56 symmetry adapted basis functions of A symmetry. There are 50 symmetry adapted basis functions of B symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 339.0209693771 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+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= 106 RedAO= T EigKep= 7.41D-04 NBF= 56 50 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 56 50 Initial guess from the checkpoint file: "/scratch/webmo-13362/533250/Gau-19587.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=27267710. 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) = -2728.65417075 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0064 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 106 NOA= 33 NOB= 33 NVA= 73 NVB= 73 **** Warning!!: The largest alpha MO coefficient is 0.19751596D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27238747. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 1.00D-14 4.17D-09 XBig12= 8.89D+01 5.47D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.00D-14 4.17D-09 XBig12= 1.90D+01 8.87D-01. 24 vectors produced by pass 2 Test12= 1.00D-14 4.17D-09 XBig12= 5.16D-01 1.52D-01. 24 vectors produced by pass 3 Test12= 1.00D-14 4.17D-09 XBig12= 3.21D-03 8.63D-03. 24 vectors produced by pass 4 Test12= 1.00D-14 4.17D-09 XBig12= 4.93D-06 3.87D-04. 17 vectors produced by pass 5 Test12= 1.00D-14 4.17D-09 XBig12= 5.91D-09 1.21D-05. 4 vectors produced by pass 6 Test12= 1.00D-14 4.17D-09 XBig12= 5.90D-12 3.02D-07. 1 vectors produced by pass 7 Test12= 1.00D-14 4.17D-09 XBig12= 6.02D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 142 with 24 vectors. Isotropic polarizability for W= 0.000000 58.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.15115 -62.11298 -56.63339 -56.63018 -56.62866 Alpha occ. eigenvalues -- -10.48518 -10.48483 -10.38235 -10.38235 -8.82392 Alpha occ. eigenvalues -- -6.77803 -6.76701 -6.76182 -2.89386 -2.89180 Alpha occ. eigenvalues -- -2.88763 -2.87886 -2.87848 -1.09677 -0.95578 Alpha occ. eigenvalues -- -0.95313 -0.85454 -0.79665 -0.68065 -0.67135 Alpha occ. eigenvalues -- -0.64433 -0.61385 -0.59030 -0.58432 -0.57607 Alpha occ. eigenvalues -- -0.54405 -0.52553 -0.50365 Alpha virt. eigenvalues -- -0.27097 -0.24554 -0.08104 -0.08061 -0.05528 Alpha virt. eigenvalues -- -0.03132 -0.02387 -0.01036 -0.00432 0.00475 Alpha virt. eigenvalues -- 0.01149 0.07856 0.09711 0.11605 0.19531 Alpha virt. eigenvalues -- 0.21389 0.22186 0.24050 0.26871 0.28526 Alpha virt. eigenvalues -- 0.29336 0.31665 0.32367 0.33271 0.39564 Alpha virt. eigenvalues -- 0.46319 0.46699 0.51081 0.52694 0.54931 Alpha virt. eigenvalues -- 0.60795 0.61719 0.62343 0.66969 0.67782 Alpha virt. eigenvalues -- 0.70827 0.71881 0.72231 0.74907 0.77275 Alpha virt. eigenvalues -- 0.77350 0.84908 1.00051 1.06089 1.11285 Alpha virt. eigenvalues -- 1.24245 1.28383 1.30330 1.36442 1.48088 Alpha virt. eigenvalues -- 1.56769 1.66555 1.68730 1.70525 1.75380 Alpha virt. eigenvalues -- 1.75874 1.91573 1.96597 2.01239 2.03803 Alpha virt. eigenvalues -- 2.08469 2.10790 2.16350 2.19782 2.40092 Alpha virt. eigenvalues -- 2.48114 2.55731 3.91614 4.00706 4.18702 Alpha virt. eigenvalues -- 4.23219 8.41791 73.42589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.102791 0.369554 0.302308 -0.040776 0.128970 -0.035774 2 H 0.369554 0.439673 -0.040776 0.002719 -0.018893 -0.000022 3 C 0.302308 -0.040776 5.102791 0.369554 0.128970 0.352776 4 H -0.040776 0.002719 0.369554 0.439673 -0.018893 -0.026714 5 Br 0.128970 -0.018893 0.128970 -0.018893 34.640279 -0.032876 6 C -0.035774 -0.000022 0.352776 -0.026714 -0.032876 5.106187 7 H -0.004241 0.003089 -0.035366 0.003188 -0.000107 0.381783 8 H -0.001973 0.000056 -0.026252 -0.001073 0.003221 0.358690 9 H 0.003600 0.000054 -0.024574 -0.002240 -0.004249 0.373656 10 C 0.352776 -0.026714 -0.035774 -0.000022 -0.032876 0.002246 11 H -0.024574 -0.002240 0.003600 0.000054 -0.004249 -0.000087 12 H -0.035366 0.003188 -0.004241 0.003089 -0.000107 0.000155 13 H -0.026252 -0.001073 -0.001973 0.000056 0.003221 -0.000017 7 8 9 10 11 12 1 C -0.004241 -0.001973 0.003600 0.352776 -0.024574 -0.035366 2 H 0.003089 0.000056 0.000054 -0.026714 -0.002240 0.003188 3 C -0.035366 -0.026252 -0.024574 -0.035774 0.003600 -0.004241 4 H 0.003188 -0.001073 -0.002240 -0.000022 0.000054 0.003089 5 Br -0.000107 0.003221 -0.004249 -0.032876 -0.004249 -0.000107 6 C 0.381783 0.358690 0.373656 0.002246 -0.000087 0.000155 7 H 0.475557 -0.019922 -0.021271 0.000155 0.000001 0.000002 8 H -0.019922 0.466903 -0.019526 -0.000017 -0.000002 -0.000000 9 H -0.021271 -0.019526 0.455802 -0.000087 0.000002 0.000001 10 C 0.000155 -0.000017 -0.000087 5.106187 0.373656 0.381783 11 H 0.000001 -0.000002 0.000002 0.373656 0.455802 -0.021271 12 H 0.000002 -0.000000 0.000001 0.381783 -0.021271 0.475557 13 H -0.000000 0.000002 -0.000002 0.358690 -0.019526 -0.019922 13 1 C -0.026252 2 H -0.001073 3 C -0.001973 4 H 0.000056 5 Br 0.003221 6 C -0.000017 7 H -0.000000 8 H 0.000002 9 H -0.000002 10 C 0.358690 11 H -0.019526 12 H -0.019922 13 H 0.466903 Mulliken charges: 1 1 C -0.091042 2 H 0.271386 3 C -0.091042 4 H 0.271386 5 Br 0.207590 6 C -0.480001 7 H 0.217132 8 H 0.239893 9 H 0.238836 10 C -0.480001 11 H 0.238836 12 H 0.217132 13 H 0.239893 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.180344 3 C 0.180344 5 Br 0.207590 6 C 0.215860 10 C 0.215860 APT charges: 1 1 C 0.423519 2 H 0.051190 3 C 0.423519 4 H 0.051190 5 Br -0.151338 6 C -0.121996 7 H 0.056943 8 H 0.084874 9 H 0.081139 10 C -0.121996 11 H 0.081139 12 H 0.056943 13 H 0.084874 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.474709 3 C 0.474709 5 Br -0.151338 6 C 0.100960 10 C 0.100960 Electronic spatial extent (au): = 708.1289 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.5761 Tot= 3.5761 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7761 YY= -32.0424 ZZ= -31.3376 XY= 3.1546 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3907 YY= 1.3430 ZZ= 2.0478 XY= 3.1546 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 24.5241 XYY= -0.0000 XXY= 0.0000 XXZ= 2.9552 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7183 XYZ= -4.7233 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.8151 YYYY= -265.4566 ZZZZ= -311.0102 XXXY= -74.0161 XXXZ= -0.0000 YYYX= -62.3854 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -71.5643 XXZZ= -85.0863 YYZZ= -92.6100 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -17.0781 N-N= 3.390209693771D+02 E-N=-7.159076106621D+03 KE= 2.711364004749D+03 Symmetry A KE= 1.967257022113D+03 Symmetry B KE= 7.441069826355D+02 Exact polarizability: 48.883 7.818 58.040 -0.000 0.000 68.565 Approx polarizability: 68.643 5.237 81.076 -0.000 -0.000 126.580 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 --- -5.9404 -4.2552 -0.0144 -0.0140 -0.0115 4.4800 Low frequencies --- 201.5345 216.4130 228.7352 Diagonal vibrational polarizability: 4.0160681 16.1708014 12.0988484 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B A Frequencies -- 201.5345 216.4129 228.7352 Red. masses -- 2.7452 2.6908 1.0310 Frc consts -- 0.0657 0.0743 0.0318 IR Inten -- 5.6707 15.6287 0.0309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.02 -0.08 -0.08 -0.08 0.01 0.00 0.00 2 1 -0.01 -0.01 -0.08 -0.06 -0.05 -0.05 0.01 0.01 -0.02 3 6 0.00 0.01 -0.02 -0.08 -0.08 0.08 -0.01 -0.00 0.00 4 1 0.01 0.01 -0.08 -0.06 -0.05 0.05 -0.01 -0.01 -0.02 5 35 -0.00 -0.00 -0.08 0.04 0.07 -0.00 0.00 0.00 -0.01 6 6 0.04 0.06 0.22 -0.03 -0.11 0.16 0.00 -0.01 0.02 7 1 0.01 0.01 0.24 -0.07 -0.26 -0.02 -0.01 0.13 0.40 8 1 0.18 0.29 0.26 -0.07 0.20 0.22 0.25 -0.35 -0.05 9 1 -0.01 -0.05 0.43 0.11 -0.25 0.44 -0.19 0.14 -0.28 10 6 -0.04 -0.06 0.22 -0.03 -0.11 -0.16 -0.00 0.01 0.02 11 1 0.01 0.05 0.43 0.11 -0.25 -0.44 0.19 -0.14 -0.28 12 1 -0.01 -0.01 0.24 -0.07 -0.26 0.02 0.01 -0.13 0.40 13 1 -0.18 -0.29 0.26 -0.07 0.20 -0.22 -0.25 0.35 -0.05 4 5 6 B B A Frequencies -- 233.3188 293.0248 419.6882 Red. masses -- 1.2391 2.2207 4.6663 Frc consts -- 0.0397 0.1123 0.4843 IR Inten -- 5.7110 0.1388 34.9155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.02 -0.10 0.16 -0.06 0.07 -0.01 0.31 2 1 -0.03 -0.06 0.01 -0.05 0.29 -0.15 0.09 0.06 0.27 3 6 -0.03 -0.04 0.02 -0.10 0.16 0.06 -0.07 0.01 0.31 4 1 -0.03 -0.06 -0.01 -0.05 0.29 0.15 -0.09 -0.06 0.27 5 35 0.02 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 6 6 -0.04 0.00 0.06 0.07 -0.10 -0.01 -0.09 -0.12 0.04 7 1 -0.04 0.17 0.43 -0.06 -0.28 0.12 -0.10 -0.22 -0.12 8 1 0.21 -0.30 0.00 0.17 -0.30 -0.05 -0.31 -0.28 0.02 9 1 -0.27 0.13 -0.20 0.28 -0.01 -0.19 0.17 -0.05 -0.09 10 6 -0.04 0.00 -0.06 0.07 -0.10 0.01 0.09 0.12 0.04 11 1 -0.27 0.13 0.20 0.28 -0.01 0.19 -0.17 0.05 -0.09 12 1 -0.04 0.17 -0.43 -0.06 -0.28 -0.12 0.10 0.22 -0.12 13 1 0.21 -0.30 -0.00 0.17 -0.30 0.05 0.31 0.28 0.02 7 8 9 B A A Frequencies -- 434.2023 470.8664 850.0183 Red. masses -- 3.5382 2.9845 1.9065 Frc consts -- 0.3930 0.3899 0.8116 IR Inten -- 35.1785 6.4750 5.0700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.05 0.31 -0.16 -0.04 0.13 0.11 -0.09 0.03 2 1 -0.09 0.07 0.35 -0.21 -0.15 0.21 0.21 0.08 0.05 3 6 -0.10 0.05 -0.31 0.16 0.04 0.13 -0.11 0.09 0.03 4 1 -0.09 0.07 -0.35 0.21 0.15 0.21 -0.21 -0.08 0.05 5 35 0.03 -0.02 -0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 6 6 0.01 -0.01 0.04 0.10 0.18 -0.05 0.06 0.12 -0.04 7 1 -0.10 -0.14 0.18 0.24 0.39 -0.12 -0.16 -0.24 0.07 8 1 0.29 0.22 0.07 -0.08 0.09 -0.05 0.30 0.02 -0.06 9 1 -0.03 -0.09 0.21 -0.06 0.21 -0.11 0.46 0.13 -0.04 10 6 0.01 -0.01 -0.04 -0.10 -0.18 -0.05 -0.06 -0.12 -0.04 11 1 -0.03 -0.09 -0.21 0.06 -0.21 -0.11 -0.46 -0.13 -0.04 12 1 -0.10 -0.14 -0.18 -0.24 -0.39 -0.12 0.16 0.24 0.07 13 1 0.29 0.22 -0.07 0.08 -0.09 -0.05 -0.30 -0.02 -0.06 10 11 12 B A B Frequencies -- 922.9593 976.4284 990.9950 Red. masses -- 1.3416 1.1674 1.2572 Frc consts -- 0.6734 0.6557 0.7275 IR Inten -- 15.9719 19.0832 46.9451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.03 -0.01 0.02 0.01 -0.04 -0.03 -0.05 2 1 -0.07 -0.05 -0.38 0.01 -0.01 0.46 -0.16 -0.35 0.38 3 6 -0.04 -0.04 0.03 0.01 -0.02 0.01 -0.04 -0.03 0.05 4 1 -0.07 -0.05 0.38 -0.01 0.01 0.46 -0.16 -0.35 -0.38 5 35 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.03 0.04 -0.09 -0.03 -0.02 -0.07 0.02 0.08 -0.01 7 1 -0.06 -0.01 0.19 -0.09 -0.03 0.18 -0.13 -0.18 0.02 8 1 0.43 0.26 -0.05 0.32 0.21 -0.03 0.11 -0.06 -0.04 9 1 -0.04 -0.10 0.18 -0.17 -0.16 0.19 0.34 0.10 -0.04 10 6 0.03 0.04 0.09 0.03 0.02 -0.07 0.02 0.08 0.01 11 1 -0.04 -0.10 -0.18 0.17 0.16 0.19 0.34 0.10 0.04 12 1 -0.06 -0.01 -0.19 0.09 0.03 0.18 -0.13 -0.18 -0.02 13 1 0.43 0.26 0.05 -0.32 -0.21 -0.03 0.11 -0.06 0.04 13 14 15 B A B Frequencies -- 1059.5586 1071.2547 1125.7950 Red. masses -- 1.4855 1.3921 2.1895 Frc consts -- 0.9826 0.9412 1.6349 IR Inten -- 15.7396 30.5599 1.9978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.07 -0.03 -0.03 -0.09 0.13 0.10 -0.06 2 1 0.02 0.12 0.46 -0.06 -0.21 0.52 0.12 -0.03 0.35 3 6 -0.09 0.01 0.07 0.03 0.03 -0.09 0.13 0.10 0.06 4 1 0.02 0.12 -0.46 0.06 0.21 0.52 0.12 -0.03 -0.35 5 35 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 0.08 -0.03 -0.05 -0.04 0.02 0.07 -0.13 -0.06 -0.06 7 1 0.24 0.29 0.02 -0.09 -0.14 -0.11 -0.26 -0.17 0.24 8 1 -0.01 0.19 0.00 -0.14 -0.23 0.02 0.19 0.14 -0.02 9 1 -0.25 -0.09 0.06 0.15 0.12 -0.12 -0.14 -0.19 0.19 10 6 0.08 -0.03 0.05 0.04 -0.02 0.07 -0.13 -0.06 0.06 11 1 -0.25 -0.09 -0.06 -0.15 -0.12 -0.12 -0.14 -0.19 -0.19 12 1 0.24 0.29 -0.02 0.09 0.14 -0.11 -0.26 -0.17 -0.24 13 1 -0.01 0.19 -0.00 0.14 0.23 0.02 0.19 0.14 0.02 16 17 18 A A B Frequencies -- 1202.4495 1242.1651 1341.8903 Red. masses -- 1.7792 1.8698 1.2578 Frc consts -- 1.5157 1.6998 1.3344 IR Inten -- 0.3622 2.0084 3.5856 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.03 -0.03 -0.07 0.18 -0.01 -0.01 -0.08 -0.01 2 1 0.23 0.13 0.35 0.13 0.59 0.09 0.31 0.54 0.14 3 6 -0.14 -0.03 -0.03 0.07 -0.18 -0.01 -0.01 -0.08 0.01 4 1 -0.23 -0.13 0.35 -0.13 -0.59 0.09 0.31 0.54 -0.14 5 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 0.12 -0.03 0.02 0.01 0.06 0.02 -0.04 0.05 -0.01 7 1 0.33 0.29 -0.14 -0.05 -0.11 -0.07 -0.07 -0.03 -0.03 8 1 -0.15 0.05 0.04 0.03 -0.17 -0.02 0.15 -0.09 -0.04 9 1 -0.16 0.02 -0.09 0.18 0.06 0.00 0.20 0.03 0.05 10 6 -0.12 0.03 0.02 -0.01 -0.06 0.02 -0.04 0.05 0.01 11 1 0.16 -0.02 -0.09 -0.18 -0.06 0.00 0.20 0.03 -0.05 12 1 -0.33 -0.29 -0.14 0.05 0.11 -0.07 -0.07 -0.03 0.03 13 1 0.15 -0.05 0.04 -0.03 0.17 -0.02 0.15 -0.09 0.04 19 20 21 B A A Frequencies -- 1429.7028 1431.4812 1463.0274 Red. masses -- 1.1926 1.1864 1.2946 Frc consts -- 1.4363 1.4324 1.6327 IR Inten -- 29.0676 4.4897 13.8801 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 0.02 0.01 -0.06 -0.08 -0.01 2 1 -0.01 -0.04 0.01 -0.03 -0.02 -0.02 0.14 0.32 0.06 3 6 0.01 0.01 0.01 0.01 -0.02 0.01 0.06 0.08 -0.01 4 1 -0.01 -0.04 -0.01 0.03 0.02 -0.02 -0.14 -0.32 0.06 5 35 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.06 -0.06 0.04 -0.07 -0.04 0.04 0.01 -0.05 0.00 7 1 0.13 0.19 -0.21 0.14 0.19 -0.26 -0.07 -0.06 0.27 8 1 0.34 0.32 0.08 0.40 0.24 0.06 -0.24 0.36 0.08 9 1 0.19 0.15 -0.34 0.21 0.14 -0.29 0.02 0.11 -0.28 10 6 -0.06 -0.06 -0.04 0.07 0.04 0.04 -0.01 0.05 0.00 11 1 0.19 0.15 0.34 -0.21 -0.14 -0.29 -0.02 -0.11 -0.28 12 1 0.13 0.19 0.21 -0.14 -0.19 -0.26 0.07 0.06 0.27 13 1 0.34 0.32 -0.08 -0.40 -0.24 0.06 0.24 -0.36 0.08 22 23 24 B A B Frequencies -- 1480.6211 1497.5673 1512.3278 Red. masses -- 1.0391 1.1782 1.0750 Frc consts -- 1.3421 1.5569 1.4486 IR Inten -- 30.1448 36.6875 19.6181 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.08 -0.01 0.00 0.02 0.02 2 1 0.04 0.06 -0.02 -0.11 -0.20 0.02 -0.05 -0.08 -0.03 3 6 0.00 -0.02 -0.01 -0.03 -0.08 -0.01 0.00 0.02 -0.02 4 1 0.04 0.06 0.02 0.11 0.20 0.02 -0.05 -0.08 0.03 5 35 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 0.01 -0.02 -0.02 -0.02 -0.01 -0.03 -0.04 -0.02 -0.02 7 1 -0.08 0.03 0.44 0.03 0.25 0.37 0.17 0.41 0.12 8 1 -0.33 0.30 0.05 -0.21 0.09 0.00 -0.01 -0.20 -0.04 9 1 0.22 0.08 -0.18 0.43 -0.01 0.02 0.37 -0.15 0.27 10 6 0.01 -0.02 0.02 0.02 0.01 -0.03 -0.04 -0.02 0.02 11 1 0.22 0.08 0.18 -0.43 0.01 0.02 0.37 -0.15 -0.27 12 1 -0.08 0.03 -0.44 -0.03 -0.25 0.37 0.17 0.41 -0.12 13 1 -0.33 0.30 -0.05 0.21 -0.09 0.00 -0.01 -0.20 0.04 25 26 27 A B A Frequencies -- 1518.1338 3039.9011 3040.1470 Red. masses -- 1.3369 1.0489 1.0490 Frc consts -- 1.8154 5.7110 5.7124 IR Inten -- 0.2725 14.2536 10.1809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 1 0.14 0.25 0.03 -0.00 0.00 -0.00 0.01 -0.00 -0.00 3 6 0.04 0.10 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 -0.14 -0.25 0.03 -0.00 0.00 0.00 -0.01 0.00 -0.00 5 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 6 -0.05 -0.02 -0.01 0.01 0.02 -0.04 0.01 0.02 -0.04 7 1 0.17 0.36 -0.01 -0.20 0.11 -0.06 -0.20 0.11 -0.06 8 1 0.06 -0.27 -0.05 0.02 -0.11 0.62 0.02 -0.11 0.62 9 1 0.21 -0.18 0.30 0.01 -0.18 -0.11 0.01 -0.19 -0.11 10 6 0.05 0.02 -0.01 0.01 0.02 0.04 -0.01 -0.02 -0.04 11 1 -0.21 0.18 0.30 0.01 -0.18 0.11 -0.01 0.19 -0.11 12 1 -0.17 -0.36 -0.01 -0.20 0.11 0.06 0.20 -0.11 -0.06 13 1 -0.06 0.27 -0.05 0.02 -0.11 -0.62 -0.02 0.11 0.62 28 29 30 B A A Frequencies -- 3128.0116 3128.1326 3171.3341 Red. masses -- 1.0847 1.0847 1.1047 Frc consts -- 6.2530 6.2534 6.5461 IR Inten -- 0.7357 3.3538 0.1592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.00 2 1 -0.03 0.01 0.00 0.03 -0.02 -0.00 -0.28 0.14 0.03 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.00 4 1 -0.03 0.01 -0.00 -0.03 0.02 -0.00 0.28 -0.14 0.03 5 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.03 -0.01 -0.05 -0.03 -0.01 -0.05 0.03 -0.05 -0.01 7 1 0.37 -0.21 0.08 0.37 -0.21 0.08 -0.39 0.21 -0.10 8 1 0.01 -0.06 0.29 0.01 -0.06 0.29 0.00 -0.01 -0.01 9 1 -0.02 0.42 0.21 -0.02 0.42 0.21 -0.01 0.39 0.21 10 6 -0.03 -0.01 0.05 0.03 0.01 -0.05 -0.03 0.05 -0.01 11 1 -0.02 0.42 -0.21 0.02 -0.42 0.21 0.01 -0.39 0.21 12 1 0.37 -0.21 -0.08 -0.37 0.21 0.08 0.39 -0.21 -0.10 13 1 0.01 -0.06 -0.29 -0.01 0.06 0.29 -0.00 0.01 -0.01 31 32 33 B A B Frequencies -- 3171.9240 3185.5515 3196.6433 Red. masses -- 1.1059 1.0942 1.0897 Frc consts -- 6.5554 6.5420 6.5607 IR Inten -- 0.9931 1.1897 9.2505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.05 0.03 0.01 -0.05 0.02 0.01 2 1 0.18 -0.09 -0.02 0.57 -0.27 -0.06 0.60 -0.30 -0.06 3 6 -0.02 0.01 -0.00 0.05 -0.03 0.01 -0.05 0.02 -0.01 4 1 0.18 -0.09 0.02 -0.57 0.27 -0.06 0.60 -0.30 0.06 5 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 0.04 -0.05 -0.01 0.02 -0.02 -0.00 -0.01 0.01 -0.00 7 1 -0.41 0.23 -0.11 -0.21 0.11 -0.05 0.14 -0.07 0.03 8 1 0.01 -0.01 -0.02 0.00 0.00 -0.03 -0.00 -0.00 0.02 9 1 -0.01 0.42 0.22 -0.00 0.17 0.09 0.00 -0.10 -0.05 10 6 0.04 -0.05 0.01 -0.02 0.02 -0.00 -0.01 0.01 0.00 11 1 -0.01 0.42 -0.22 0.00 -0.17 0.09 0.00 -0.10 0.05 12 1 -0.41 0.23 0.11 0.21 -0.11 -0.05 0.14 -0.07 -0.03 13 1 0.01 -0.01 0.02 -0.00 -0.00 -0.03 -0.00 -0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 134.98094 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 521.716342 612.094677 1047.488826 X -0.000000 0.566967 0.823740 Y -0.000000 0.823740 -0.566967 Z 1.000000 0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16602 0.14150 0.08269 Rotational constants (GHZ): 3.45924 2.94847 1.72292 Zero-point vibrational energy 291146.0 (Joules/Mol) 69.58556 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 289.96 311.37 329.10 335.69 421.60 (Kelvin) 603.84 624.72 677.47 1222.99 1327.93 1404.86 1425.82 1524.47 1541.30 1619.77 1730.06 1787.20 1930.68 2057.02 2059.58 2104.97 2130.28 2154.67 2175.90 2184.26 4373.74 4374.09 4500.51 4500.69 4562.84 4563.69 4583.30 4599.26 Zero-point correction= 0.110892 (Hartree/Particle) Thermal correction to Energy= 0.117440 Thermal correction to Enthalpy= 0.118385 Thermal correction to Gibbs Free Energy= 0.080750 Sum of electronic and zero-point Energies= -2728.543279 Sum of electronic and thermal Energies= -2728.536730 Sum of electronic and thermal Enthalpies= -2728.535786 Sum of electronic and thermal Free Energies= -2728.573420 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.695 22.825 79.208 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.612 Rotational 0.889 2.981 25.928 Vibrational 71.918 16.864 12.668 Vibration 1 0.638 1.838 2.119 Vibration 2 0.645 1.816 1.989 Vibration 3 0.651 1.797 1.889 Vibration 4 0.654 1.790 1.853 Vibration 5 0.688 1.687 1.456 Vibration 6 0.782 1.427 0.893 Vibration 7 0.795 1.396 0.845 Vibration 8 0.828 1.315 0.735 Q Log10(Q) Ln(Q) Total Bot 0.720104D-37 -37.142605 -85.524008 Total V=0 0.731079D+14 13.863964 31.922957 Vib (Bot) 0.112854D-49 -49.947484 -115.008333 Vib (Bot) 1 0.988802D+00 -0.004891 -0.011261 Vib (Bot) 2 0.915374D+00 -0.038401 -0.088423 Vib (Bot) 3 0.861550D+00 -0.064719 -0.149022 Vib (Bot) 4 0.842926D+00 -0.074211 -0.170876 Vib (Bot) 5 0.651537D+00 -0.186061 -0.428422 Vib (Bot) 6 0.418480D+00 -0.378326 -0.871127 Vib (Bot) 7 0.399965D+00 -0.397978 -0.916378 Vib (Bot) 8 0.357959D+00 -0.446167 -1.027337 Vib (V=0) 0.114574D+02 1.059085 2.438633 Vib (V=0) 1 0.160803D+01 0.206294 0.475010 Vib (V=0) 2 0.154303D+01 0.188374 0.433747 Vib (V=0) 3 0.149613D+01 0.174968 0.402880 Vib (V=0) 4 0.148006D+01 0.170280 0.392085 Vib (V=0) 5 0.132128D+01 0.120995 0.278601 Vib (V=0) 6 0.115202D+01 0.061459 0.141514 Vib (V=0) 7 0.114029D+01 0.057016 0.131283 Vib (V=0) 8 0.111493D+01 0.047246 0.108788 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.616400D+08 7.789863 17.936821 Rotational 0.103518D+06 5.015017 11.547503 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061204 0.000031070 -0.000048361 2 1 -0.000003297 0.000000484 0.000014655 3 6 -0.000070290 0.000038012 0.000025776 4 1 0.000004203 -0.000007375 -0.000012402 5 35 0.000003278 -0.000024922 0.000008148 6 6 0.000024024 -0.000000068 -0.000007933 7 1 -0.000006971 -0.000005212 0.000018446 8 1 0.000002141 -0.000011995 0.000016175 9 1 0.000002944 0.000003026 -0.000015100 10 6 -0.000023876 -0.000001060 0.000008302 11 1 -0.000004717 0.000010451 0.000010694 12 1 0.000009387 -0.000013158 -0.000012441 13 1 0.000001969 -0.000019254 -0.000005959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070290 RMS 0.000021882 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041391 RMS 0.000011019 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 --- 0.00253 0.00253 0.01328 0.01990 0.02753 Eigenvalues --- 0.03977 0.04179 0.04575 0.04584 0.05612 Eigenvalues --- 0.08385 0.09552 0.10225 0.10823 0.12958 Eigenvalues --- 0.12993 0.13449 0.13608 0.15316 0.16772 Eigenvalues --- 0.17554 0.18549 0.30998 0.32000 0.33302 Eigenvalues --- 0.33538 0.34667 0.34837 0.34868 0.35381 Eigenvalues --- 0.35402 0.35925 0.36042 Angle between quadratic step and forces= 55.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014964 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.79D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05935 0.00001 0.00000 0.00005 0.00005 2.05940 R2 2.76610 -0.00004 0.00000 -0.00015 -0.00015 2.76595 R3 3.98774 -0.00002 0.00000 -0.00023 -0.00023 3.98751 R4 2.81915 0.00002 0.00000 0.00009 0.00009 2.81925 R5 2.05935 0.00001 0.00000 0.00005 0.00005 2.05940 R6 3.98774 -0.00002 0.00000 -0.00023 -0.00023 3.98751 R7 2.81915 0.00002 0.00000 0.00009 0.00009 2.81925 R8 2.06483 0.00002 0.00000 0.00005 0.00005 2.06487 R9 2.08078 0.00002 0.00000 0.00004 0.00004 2.08082 R10 2.06549 0.00001 0.00000 0.00002 0.00002 2.06551 R11 2.06549 0.00001 0.00000 0.00002 0.00002 2.06551 R12 2.06483 0.00002 0.00000 0.00005 0.00005 2.06487 R13 2.08078 0.00002 0.00000 0.00004 0.00004 2.08082 A1 2.02214 -0.00000 0.00000 -0.00002 -0.00002 2.02212 A2 1.81599 -0.00000 0.00000 0.00000 0.00000 1.81599 A3 2.04754 -0.00001 0.00000 -0.00012 -0.00012 2.04742 A4 2.15338 0.00001 0.00000 0.00009 0.00009 2.15347 A5 1.98009 0.00000 0.00000 0.00016 0.00016 1.98025 A6 2.02214 -0.00000 0.00000 -0.00002 -0.00002 2.02212 A7 2.15338 0.00001 0.00000 0.00009 0.00009 2.15347 A8 1.81599 -0.00000 0.00000 0.00000 0.00000 1.81599 A9 2.04754 -0.00001 0.00000 -0.00012 -0.00012 2.04742 A10 1.98009 0.00000 0.00000 0.00016 0.00016 1.98025 A11 1.97001 0.00000 0.00000 -0.00001 -0.00001 1.97001 A12 1.86062 0.00001 0.00000 0.00003 0.00003 1.86065 A13 1.94417 -0.00002 0.00000 -0.00009 -0.00009 1.94409 A14 1.89435 -0.00001 0.00000 -0.00015 -0.00015 1.89420 A15 1.91990 0.00001 0.00000 0.00012 0.00012 1.92002 A16 1.87048 0.00000 0.00000 0.00009 0.00009 1.87057 A17 1.94417 -0.00002 0.00000 -0.00009 -0.00009 1.94409 A18 1.97001 0.00000 0.00000 -0.00001 -0.00001 1.97001 A19 1.86062 0.00001 0.00000 0.00003 0.00003 1.86065 A20 1.91990 0.00001 0.00000 0.00012 0.00012 1.92002 A21 1.87048 0.00000 0.00000 0.00009 0.00009 1.87057 A22 1.89435 -0.00001 0.00000 -0.00015 -0.00015 1.89420 D1 2.92443 -0.00000 0.00000 -0.00002 -0.00002 2.92441 D2 0.15908 0.00000 0.00000 0.00017 0.00017 0.15924 D3 0.15908 0.00000 0.00000 0.00017 0.00017 0.15924 D4 -2.60627 0.00001 0.00000 0.00035 0.00035 -2.60592 D5 0.86887 0.00000 0.00000 -0.00008 -0.00008 0.86880 D6 3.03888 0.00000 0.00000 0.00001 0.00001 3.03889 D7 -1.16611 -0.00000 0.00000 -0.00015 -0.00015 -1.16626 D8 -2.65402 -0.00001 0.00000 -0.00024 -0.00024 -2.65426 D9 -0.48401 -0.00000 0.00000 -0.00015 -0.00015 -0.48416 D10 1.59418 -0.00001 0.00000 -0.00032 -0.00032 1.59386 D11 -1.25093 0.00000 0.00000 -0.00012 -0.00012 -1.25105 D12 0.91907 0.00001 0.00000 -0.00003 -0.00003 0.91904 D13 2.99727 0.00000 0.00000 -0.00020 -0.00020 2.99707 D14 -0.48401 -0.00000 0.00000 -0.00015 -0.00015 -0.48416 D15 1.59418 -0.00001 0.00000 -0.00032 -0.00032 1.59386 D16 -2.65402 -0.00001 0.00000 -0.00024 -0.00024 -2.65426 D17 3.03888 0.00000 0.00000 0.00001 0.00001 3.03889 D18 -1.16611 -0.00000 0.00000 -0.00015 -0.00015 -1.16626 D19 0.86887 0.00000 0.00000 -0.00008 -0.00008 0.86880 D20 0.91907 0.00001 0.00000 -0.00003 -0.00003 0.91904 D21 2.99727 0.00000 0.00000 -0.00020 -0.00020 2.99707 D22 -1.25093 0.00000 0.00000 -0.00012 -0.00012 -1.25105 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000403 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-2.410878D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4638 -DE/DX = 0.0 ! ! R3 R(1,5) 2.1102 -DE/DX = 0.0 ! ! R4 R(1,10) 1.4918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,5) 2.1102 -DE/DX = 0.0 ! ! R7 R(3,6) 1.4918 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0927 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1011 -DE/DX = 0.0 ! ! R10 R(6,9) 1.093 -DE/DX = 0.0 ! ! R11 R(10,11) 1.093 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0927 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1011 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.8602 -DE/DX = 0.0 ! ! A2 A(2,1,5) 104.0485 -DE/DX = 0.0 ! ! A3 A(2,1,10) 117.3152 -DE/DX = 0.0 ! ! A4 A(3,1,10) 123.3796 -DE/DX = 0.0 ! ! A5 A(5,1,10) 113.4506 -DE/DX = 0.0 ! ! A6 A(1,3,4) 115.8602 -DE/DX = 0.0 ! ! A7 A(1,3,6) 123.3796 -DE/DX = 0.0 ! ! A8 A(4,3,5) 104.0485 -DE/DX = 0.0 ! ! A9 A(4,3,6) 117.3152 -DE/DX = 0.0 ! ! A10 A(5,3,6) 113.4506 -DE/DX = 0.0 ! ! A11 A(3,6,7) 112.8735 -DE/DX = 0.0 ! ! A12 A(3,6,8) 106.6059 -DE/DX = 0.0 ! ! A13 A(3,6,9) 111.393 -DE/DX = 0.0 ! ! A14 A(7,6,8) 108.5382 -DE/DX = 0.0 ! ! A15 A(7,6,9) 110.0022 -DE/DX = 0.0 ! ! A16 A(8,6,9) 107.1708 -DE/DX = 0.0 ! ! A17 A(1,10,11) 111.393 -DE/DX = 0.0 ! ! A18 A(1,10,12) 112.8735 -DE/DX = 0.0 ! ! A19 A(1,10,13) 106.6059 -DE/DX = 0.0 ! ! A20 A(11,10,12) 110.0022 -DE/DX = 0.0 ! ! A21 A(11,10,13) 107.1708 -DE/DX = 0.0 ! ! A22 A(12,10,13) 108.5382 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 167.5572 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 9.1145 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 9.1145 -DE/DX = 0.0 ! ! D4 D(10,1,3,6) -149.3283 -DE/DX = 0.0 ! ! D5 D(2,1,10,11) 49.7829 -DE/DX = 0.0 ! ! D6 D(2,1,10,12) 174.1151 -DE/DX = 0.0 ! ! D7 D(2,1,10,13) -66.8132 -DE/DX = 0.0 ! ! D8 D(3,1,10,11) -152.0642 -DE/DX = 0.0 ! ! D9 D(3,1,10,12) -27.7319 -DE/DX = 0.0 ! ! D10 D(3,1,10,13) 91.3397 -DE/DX = 0.0 ! ! D11 D(5,1,10,11) -71.6732 -DE/DX = 0.0 ! ! D12 D(5,1,10,12) 52.6591 -DE/DX = 0.0 ! ! D13 D(5,1,10,13) 171.7308 -DE/DX = 0.0 ! ! D14 D(1,3,6,7) -27.7319 -DE/DX = 0.0 ! ! D15 D(1,3,6,8) 91.3397 -DE/DX = 0.0 ! ! D16 D(1,3,6,9) -152.0642 -DE/DX = 0.0 ! ! D17 D(4,3,6,7) 174.1151 -DE/DX = 0.0 ! ! D18 D(4,3,6,8) -66.8132 -DE/DX = 0.0 ! ! D19 D(4,3,6,9) 49.7829 -DE/DX = 0.0 ! ! D20 D(5,3,6,7) 52.6591 -DE/DX = 0.0 ! ! D21 D(5,3,6,8) 171.7308 -DE/DX = 0.0 ! ! D22 D(5,3,6,9) -71.6732 -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 0.140693D+01 0.357606D+01 0.119284D+02 x 0.174526D+00 0.443601D+00 0.147969D+01 y -0.132695D+01 -0.337277D+01 -0.112504D+02 z 0.433813D+00 0.110264D+01 0.367802D+01 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 0.584961D+02 0.866823D+01 0.964471D+01 aniso 0.217804D+02 0.322752D+01 0.359110D+01 xx 0.616243D+02 0.913179D+01 0.101605D+02 yx 0.454454D+00 0.673431D-01 0.749293D-01 yy 0.665353D+02 0.985951D+01 0.109702D+02 zx 0.418254D+01 0.619789D+00 0.689608D+00 zy -0.639268D+01 -0.947297D+00 -0.105401D+01 zz 0.473288D+02 0.701340D+01 0.780346D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.25798322 -0.18678434 0.26358576 1 -0.27133690 1.79322161 0.46441014 6 2.97302111 -0.71582526 0.26358576 1 3.50234124 -2.69583120 0.46441014 35 1.61550217 -0.45130480 -3.47663663 6 4.92965238 1.21590383 0.88619413 1 4.32215992 3.14159561 0.45471805 1 5.27502023 1.07415997 2.93320828 1 6.71832266 0.80980891 -0.06354144 6 -1.69864804 -2.11851343 0.88619413 1 -3.48731833 -1.71241851 -0.06354144 1 -1.09115559 -4.04420521 0.45471805 1 -2.04401589 -1.97676957 2.93320828 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.140693D+01 0.357606D+01 0.119284D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.140693D+01 0.357606D+01 0.119284D+02 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 0.584961D+02 0.866823D+01 0.964471D+01 aniso 0.217804D+02 0.322752D+01 0.359110D+01 xx 0.606403D+02 0.898597D+01 0.999824D+01 yx 0.552716D+01 0.819041D+00 0.911305D+00 yy 0.462827D+02 0.685838D+01 0.763098D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.685654D+02 0.101603D+02 0.113049D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\Freq\RB3LYP\6-31G(d)\C4H8Br1(1+)\BESSELMAN\14-Oc t-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq\\C4H8Br(+1) S,S-bromonium of trans-2-butene\\1,1\C,0.14337703 41,-0.1509859536,-0.0671496462\H,-0.0265547286,0.0591296575,0.98857618 6\C,1.5381807282,-0.1121229149,-0.5094151223\H,1.7344779749,-0.5226995 527,-1.4996053173\Br,0.5952589484,1.7351732108,-0.8985615381\C,2.69368 84106,-0.0030584295,0.4278513433\H,2.4387997941,0.5097359387,1.3584304 277\H,3.0019647127,-1.0323806925,0.6684408313\H,3.5475192891,0.4868027 379,-0.047207743\C,-0.9303907156,-0.8815323297,-0.8012384049\H,-1.9089 088391,-0.4233762647,-0.6361094554\H,-0.7321489859,-0.9636312819,-1.87 26224079\H,-0.9699221552,-1.8955205971,-0.3738194532\\Version=ES64L-G1 6RevC.01\State=1-A\HF=-2728.6541708\RMSD=1.480e-09\RMSF=2.188e-05\Zero Point=0.1108916\Thermal=0.1174405\ETot=-2728.5367303\HTot=-2728.535786 1\GTot=-2728.5734203\Dipole=0.1745262,-1.3269508,0.4338128\DipoleDeriv =0.3110885,0.3397947,-0.0123124,0.6355097,0.8067858,-0.1162945,-0.0912 514,-0.1008123,0.1526829,0.0845531,-0.0272636,-0.0431543,-0.0595371,0. 0031294,0.0170924,-0.0184876,-0.0156011,0.0658884,0.5700566,-0.332243, 0.2296999,-0.6164569,0.4648585,-0.1741118,0.3438181,-0.1849671,0.23564 22,0.0648438,0.010401,-0.0542766,0.0483835,0.0355767,-0.0025718,-0.061 4804,0.0324185,0.0531504,-0.1213882,0.0309264,-0.0791126,0.0632813,-0. 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IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 4 minutes 22.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.2 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 14 14:53:25 2020.