Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124621/Gau-5937.inp" -scrdir="/scratch/webmo-13362/124621/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5938. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- 8. 1-bromopropane ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 Br 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.52814 B2 1.51387 B3 1.9538 B4 1.08912 B5 1.08912 B6 1.09288 B7 1.09288 B8 1.09142 B9 1.09268 B10 1.09268 A1 110.44225 A2 112.00834 A3 111.69391 A4 111.69391 A5 110.30982 A6 110.30982 A7 110.85587 A8 111.06929 A9 111.06929 D1 180. D2 -61.26258 D3 61.26258 D4 121.04472 D5 -121.04472 D6 180. D7 -60.08283 D8 60.08283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5281 estimate D2E/DX2 ! ! R2 R(1,9) 1.0914 estimate D2E/DX2 ! ! R3 R(1,10) 1.0927 estimate D2E/DX2 ! ! R4 R(1,11) 1.0927 estimate D2E/DX2 ! ! R5 R(2,3) 1.5139 estimate D2E/DX2 ! ! R6 R(2,7) 1.0929 estimate D2E/DX2 ! ! R7 R(2,8) 1.0929 estimate D2E/DX2 ! ! R8 R(3,4) 1.9538 estimate D2E/DX2 ! ! R9 R(3,5) 1.0891 estimate D2E/DX2 ! ! R10 R(3,6) 1.0891 estimate D2E/DX2 ! ! A1 A(2,1,9) 110.8559 estimate D2E/DX2 ! ! A2 A(2,1,10) 111.0693 estimate D2E/DX2 ! ! A3 A(2,1,11) 111.0693 estimate D2E/DX2 ! ! A4 A(9,1,10) 107.8739 estimate D2E/DX2 ! ! A5 A(9,1,11) 107.8739 estimate D2E/DX2 ! ! A6 A(10,1,11) 107.9581 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.4423 estimate D2E/DX2 ! ! A8 A(1,2,7) 110.3098 estimate D2E/DX2 ! ! A9 A(1,2,8) 110.3098 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.3878 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.3878 estimate D2E/DX2 ! ! A12 A(7,2,8) 106.9312 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.0083 estimate D2E/DX2 ! ! A14 A(2,3,5) 111.6939 estimate D2E/DX2 ! ! A15 A(2,3,6) 111.6939 estimate D2E/DX2 ! ! A16 A(4,3,5) 106.0017 estimate D2E/DX2 ! ! A17 A(4,3,6) 106.0017 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.1209 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(9,1,2,7) -58.9553 estimate D2E/DX2 ! ! D3 D(9,1,2,8) 58.9553 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0828 estimate D2E/DX2 ! ! D5 D(10,1,2,7) 60.9619 estimate D2E/DX2 ! ! D6 D(10,1,2,8) 178.8724 estimate D2E/DX2 ! ! D7 D(11,1,2,3) 60.0828 estimate D2E/DX2 ! ! D8 D(11,1,2,7) -178.8724 estimate D2E/DX2 ! ! D9 D(11,1,2,8) -60.9619 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -61.2626 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 61.2626 estimate D2E/DX2 ! ! D13 D(7,2,3,4) 58.4082 estimate D2E/DX2 ! ! D14 D(7,2,3,5) 177.1456 estimate D2E/DX2 ! ! D15 D(7,2,3,6) -60.3292 estimate D2E/DX2 ! ! D16 D(8,2,3,4) -58.4082 estimate D2E/DX2 ! ! D17 D(8,2,3,5) 60.3292 estimate D2E/DX2 ! ! D18 D(8,2,3,6) -177.1456 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 56 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.528143 3 6 0 1.418529 0.000000 2.056880 4 35 0 1.471926 0.000000 4.009951 5 1 0 1.965704 -0.887338 1.741575 6 1 0 1.965704 0.887338 1.741575 7 1 0 -0.528565 0.878127 1.907477 8 1 0 -0.528565 -0.878127 1.907477 9 1 0 -1.019905 0.000000 -0.388564 10 1 0 0.508539 0.883764 -0.392816 11 1 0 0.508539 -0.883764 -0.392816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528143 0.000000 3 C 2.498596 1.513865 0.000000 4 Br 4.271566 2.885470 1.953801 0.000000 5 H 2.772083 2.167236 1.089122 2.485300 0.000000 6 H 2.772083 2.167236 1.089122 2.485300 1.774676 7 H 2.165400 1.092878 2.141169 3.032074 3.060354 8 H 2.165400 1.092878 2.141169 3.032074 2.499797 9 H 1.091415 2.171168 3.453426 5.055309 3.773422 10 H 1.092683 2.174795 2.758646 4.592767 3.133010 11 H 1.092683 2.174795 2.758646 4.592767 2.584369 6 7 8 9 10 6 H 0.000000 7 H 2.499797 0.000000 8 H 3.060354 1.756254 0.000000 9 H 3.773422 2.506855 2.506855 0.000000 10 H 2.584369 2.523284 3.077530 1.765559 0.000000 11 H 3.133010 3.077530 2.523284 1.765559 1.767528 11 11 H 0.000000 Stoichiometry C3H7Br Framework group CS[SG(C3HBr),X(H6)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.187052 2.038175 0.000000 2 6 0 1.505440 0.670467 0.000000 3 6 0 0.000000 0.829960 0.000000 4 35 0 -0.918938 -0.894247 0.000000 5 1 0 -0.349090 1.356224 0.887338 6 1 0 -0.349090 1.356224 -0.887338 7 1 0 1.809315 0.095197 -0.878127 8 1 0 1.809315 0.095197 0.878127 9 1 0 3.273195 1.931027 0.000000 10 1 0 1.907114 2.616579 -0.883764 11 1 0 1.907114 2.616579 0.883764 --------------------------------------------------------------------- Rotational constants (GHZ): 25.5211898 1.6386959 1.5853824 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A' symmetry. There are 59 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 59 symmetry adapted basis functions of A" symmetry. 176 basis functions, 282 primitive gaussians, 186 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 236.4960507362 Hartrees. NAtoms= 11 NActive= 11 NUniq= 8 SFac= 1.89D+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= 176 RedAO= T EigKep= 1.01D-04 NBF= 117 59 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 117 59 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=182917235. 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(RM062X) = -2692.67534853 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0012 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -485.30828 -63.30156 -57.12839 -57.12586 -57.12584 Alpha occ. eigenvalues -- -10.59569 -10.54937 -10.53842 -8.99655 -6.82403 Alpha occ. eigenvalues -- -6.81430 -6.81423 -2.85512 -2.85175 -2.85168 Alpha occ. eigenvalues -- -2.84306 -2.84305 -0.92791 -0.85635 -0.75788 Alpha occ. eigenvalues -- -0.68596 -0.56217 -0.51132 -0.48546 -0.48129 Alpha occ. eigenvalues -- -0.42773 -0.41239 -0.40668 -0.33343 -0.33342 Alpha virt. eigenvalues -- 0.00491 0.02839 0.03087 0.03714 0.03914 Alpha virt. eigenvalues -- 0.06479 0.06948 0.07094 0.07563 0.07823 Alpha virt. eigenvalues -- 0.08924 0.09766 0.10308 0.12314 0.15023 Alpha virt. eigenvalues -- 0.16339 0.17903 0.19168 0.19930 0.21813 Alpha virt. eigenvalues -- 0.22667 0.23518 0.25817 0.27299 0.29295 Alpha virt. eigenvalues -- 0.31161 0.36452 0.38447 0.38619 0.39155 Alpha virt. eigenvalues -- 0.41670 0.41708 0.44434 0.44553 0.46146 Alpha virt. eigenvalues -- 0.48202 0.48550 0.54179 0.55900 0.57465 Alpha virt. eigenvalues -- 0.59034 0.61814 0.62841 0.63362 0.65929 Alpha virt. eigenvalues -- 0.66079 0.68256 0.74221 0.74394 0.76594 Alpha virt. eigenvalues -- 0.79046 0.81308 0.83192 0.90176 0.90440 Alpha virt. eigenvalues -- 0.91141 0.96990 1.01186 1.04491 1.07834 Alpha virt. eigenvalues -- 1.09471 1.20443 1.21146 1.23384 1.26236 Alpha virt. eigenvalues -- 1.30879 1.33927 1.35389 1.44343 1.50763 Alpha virt. eigenvalues -- 1.66567 1.72765 1.75154 1.76956 1.82163 Alpha virt. eigenvalues -- 1.83644 1.89241 1.89994 1.92371 1.96202 Alpha virt. eigenvalues -- 2.01186 2.01488 2.04314 2.07359 2.09319 Alpha virt. eigenvalues -- 2.16759 2.19519 2.22119 2.23486 2.25971 Alpha virt. eigenvalues -- 2.31453 2.35318 2.35704 2.36157 2.37854 Alpha virt. eigenvalues -- 2.41016 2.46653 2.48754 2.65396 2.68083 Alpha virt. eigenvalues -- 2.69100 2.73134 2.84915 2.86819 2.87249 Alpha virt. eigenvalues -- 3.01187 3.11980 3.21720 3.24555 3.27470 Alpha virt. eigenvalues -- 3.30098 3.37784 3.39502 3.39532 3.47073 Alpha virt. eigenvalues -- 3.48583 3.49108 3.52855 3.54174 3.58440 Alpha virt. eigenvalues -- 3.60856 3.65901 3.85245 4.18113 4.22184 Alpha virt. eigenvalues -- 4.24101 4.27252 4.42160 4.49097 6.35156 Alpha virt. eigenvalues -- 6.36869 6.42278 6.44939 6.49664 6.95157 Alpha virt. eigenvalues -- 7.65993 7.67600 7.81353 23.93521 23.98513 Alpha virt. eigenvalues -- 24.09220 48.42737 290.81473 290.83177 291.01905 Alpha virt. eigenvalues -- 1020.99978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.245355 0.133142 -0.010116 -0.000011 -0.009364 -0.009364 2 C 0.133142 5.273532 0.155951 -0.033243 -0.036386 -0.036386 3 C -0.010116 0.155951 5.225222 0.210973 0.425981 0.425981 4 Br -0.000011 -0.033243 0.210973 34.988431 -0.043093 -0.043093 5 H -0.009364 -0.036386 0.425981 -0.043093 0.520493 -0.041870 6 H -0.009364 -0.036386 0.425981 -0.043093 -0.041870 0.520493 7 H -0.049558 0.456424 -0.049748 0.000336 0.006535 -0.008693 8 H -0.049558 0.456424 -0.049748 0.000336 -0.008693 0.006535 9 H 0.417300 -0.061223 0.024132 -0.000819 -0.000178 -0.000178 10 H 0.411139 -0.017587 -0.021220 0.000608 -0.000467 0.003296 11 H 0.411139 -0.017587 -0.021220 0.000608 0.003296 -0.000467 7 8 9 10 11 1 C -0.049558 -0.049558 0.417300 0.411139 0.411139 2 C 0.456424 0.456424 -0.061223 -0.017587 -0.017587 3 C -0.049748 -0.049748 0.024132 -0.021220 -0.021220 4 Br 0.000336 0.000336 -0.000819 0.000608 0.000608 5 H 0.006535 -0.008693 -0.000178 -0.000467 0.003296 6 H -0.008693 0.006535 -0.000178 0.003296 -0.000467 7 H 0.524286 -0.037681 -0.003917 -0.007250 0.006386 8 H -0.037681 0.524286 -0.003917 0.006386 -0.007250 9 H -0.003917 -0.003917 0.515471 -0.023985 -0.023985 10 H -0.007250 0.006386 -0.023985 0.531681 -0.035517 11 H 0.006386 -0.007250 -0.023985 -0.035517 0.531681 Mulliken charges: 1 1 C -0.490103 2 C -0.273059 3 C -0.316189 4 Br -0.081034 5 H 0.183747 6 H 0.183747 7 H 0.162879 8 H 0.162879 9 H 0.161299 10 H 0.152916 11 H 0.152916 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022972 2 C 0.052700 3 C 0.051306 4 Br -0.081034 Electronic spatial extent (au): = 737.2264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3999 Y= 1.9128 Z= 0.0000 Tot= 2.3704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1542 YY= -38.4000 ZZ= -39.0246 XY= 0.0993 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2946 YY= 0.4596 ZZ= -0.1650 XY= 0.0993 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.6372 YYY= -28.7994 ZZZ= 0.0000 XYY= -11.8368 XXY= -8.8826 XXZ= 0.0000 XZZ= -8.5576 YZZ= -6.6002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -462.3668 YYYY= -395.7254 ZZZZ= -66.1561 XXXY= -162.8409 XXXZ= 0.0000 YYYX= -164.8915 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -143.0261 XXZZ= -90.8767 YYZZ= -74.1377 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -57.2271 N-N= 2.364960507362D+02 E-N=-6.901384723513D+03 KE= 2.689334648000D+03 Symmetry A' KE= 2.306112864892D+03 Symmetry A" KE= 3.832217831079D+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 -0.000036693 0.000000000 -0.000137362 2 6 -0.001451197 0.000000000 0.000384676 3 6 0.000720865 0.000000000 -0.004012885 4 35 0.000273568 0.000000000 0.000967292 5 1 -0.000375805 0.000730238 0.001197758 6 1 -0.000375805 -0.000730238 0.001197758 7 1 0.000500064 -0.000558554 -0.000134136 8 1 0.000500064 0.000558554 -0.000134136 9 1 0.000767411 0.000000000 0.000485265 10 1 -0.000261236 -0.000495510 0.000092885 11 1 -0.000261236 0.000495510 0.000092885 ------------------------------------------------------------------- Cartesian Forces: Max 0.004012885 RMS 0.000900421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001145564 RMS 0.000446534 Search for a local minimum. Step number 1 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00394 0.00583 0.03838 0.04968 0.05528 Eigenvalues --- 0.05556 0.05587 0.05732 0.08039 0.11962 Eigenvalues --- 0.15856 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21868 0.22247 0.29596 0.30965 Eigenvalues --- 0.34482 0.34482 0.34504 0.34504 0.34650 Eigenvalues --- 0.34914 0.34914 RFO step: Lambda=-5.38617366D-05 EMin= 3.93673548D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00245420 RMS(Int)= 0.00001791 Iteration 2 RMS(Cart)= 0.00001448 RMS(Int)= 0.00001222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001222 ClnCor: largest displacement from symmetrization is 2.64D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88777 -0.00049 0.00000 -0.00164 -0.00164 2.88613 R2 2.06248 -0.00091 0.00000 -0.00263 -0.00263 2.05984 R3 2.06487 -0.00054 0.00000 -0.00156 -0.00156 2.06331 R4 2.06487 -0.00054 0.00000 -0.00156 -0.00156 2.06331 R5 2.86079 -0.00006 0.00000 -0.00019 -0.00019 2.86060 R6 2.06524 -0.00074 0.00000 -0.00214 -0.00214 2.06310 R7 2.06524 -0.00074 0.00000 -0.00214 -0.00214 2.06310 R8 3.69215 0.00099 0.00000 0.00627 0.00627 3.69842 R9 2.05814 -0.00115 0.00000 -0.00328 -0.00328 2.05486 R10 2.05814 -0.00115 0.00000 -0.00328 -0.00328 2.05486 A1 1.93480 -0.00024 0.00000 -0.00163 -0.00163 1.93317 A2 1.93852 0.00016 0.00000 0.00106 0.00106 1.93959 A3 1.93852 0.00016 0.00000 0.00106 0.00106 1.93959 A4 1.88275 0.00003 0.00000 0.00010 0.00010 1.88285 A5 1.88275 0.00003 0.00000 0.00010 0.00010 1.88285 A6 1.88422 -0.00015 0.00000 -0.00073 -0.00073 1.88350 A7 1.92758 -0.00025 0.00000 -0.00141 -0.00141 1.92617 A8 1.92527 0.00015 0.00000 0.00127 0.00126 1.92653 A9 1.92527 0.00015 0.00000 0.00127 0.00126 1.92653 A10 1.90918 -0.00002 0.00000 -0.00096 -0.00096 1.90822 A11 1.90918 -0.00002 0.00000 -0.00096 -0.00096 1.90822 A12 1.86630 -0.00001 0.00000 0.00084 0.00084 1.86714 A13 1.95491 0.00000 0.00000 -0.00199 -0.00199 1.95293 A14 1.94943 0.00065 0.00000 0.00536 0.00533 1.95476 A15 1.94943 0.00065 0.00000 0.00536 0.00533 1.95476 A16 1.85008 -0.00064 0.00000 -0.00693 -0.00693 1.84315 A17 1.85008 -0.00064 0.00000 -0.00693 -0.00693 1.84315 A18 1.90452 -0.00016 0.00000 0.00407 0.00401 1.90853 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02896 -0.00009 0.00000 -0.00130 -0.00130 -1.03026 D3 1.02896 0.00009 0.00000 0.00130 0.00130 1.03026 D4 -1.04864 -0.00001 0.00000 -0.00025 -0.00025 -1.04890 D5 1.06399 -0.00010 0.00000 -0.00155 -0.00155 1.06244 D6 3.12191 0.00007 0.00000 0.00104 0.00104 3.12296 D7 1.04864 0.00001 0.00000 0.00025 0.00025 1.04890 D8 -3.12191 -0.00007 0.00000 -0.00104 -0.00104 -3.12296 D9 -1.06399 0.00010 0.00000 0.00155 0.00155 -1.06244 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.06923 -0.00037 0.00000 -0.00653 -0.00654 -1.07578 D12 1.06923 0.00037 0.00000 0.00653 0.00654 1.07578 D13 1.01942 -0.00002 0.00000 -0.00004 -0.00004 1.01937 D14 3.09177 -0.00039 0.00000 -0.00657 -0.00659 3.08519 D15 -1.05294 0.00035 0.00000 0.00649 0.00650 -1.04644 D16 -1.01942 0.00002 0.00000 0.00004 0.00004 -1.01937 D17 1.05294 -0.00035 0.00000 -0.00649 -0.00650 1.04644 D18 -3.09177 0.00039 0.00000 0.00657 0.00659 -3.08519 Item Value Threshold Converged? Maximum Force 0.001146 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.007990 0.001800 NO RMS Displacement 0.002450 0.001200 NO Predicted change in Energy=-2.704844D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000819 0.000000 -0.000613 2 6 0 -0.000615 0.000000 1.526660 3 6 0 1.418635 0.000000 2.053171 4 35 0 1.471259 0.000000 4.009580 5 1 0 1.967119 -0.887185 1.745803 6 1 0 1.967119 0.887185 1.745803 7 1 0 -0.527197 0.877490 1.906965 8 1 0 -0.527197 -0.877490 1.906965 9 1 0 -1.020104 0.000000 -0.386887 10 1 0 0.506853 0.882862 -0.394283 11 1 0 0.506853 -0.882862 -0.394283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527273 0.000000 3 C 2.496573 1.513765 0.000000 4 Br 4.271846 2.886400 1.957117 0.000000 5 H 2.776661 2.169585 1.087386 2.481464 0.000000 6 H 2.776661 2.169585 1.087386 2.481464 1.774370 7 H 2.164698 1.091745 2.139538 3.030645 3.059684 8 H 2.164698 1.091745 2.139538 3.030645 2.499536 9 H 1.090023 2.168184 3.449830 5.053298 3.776105 10 H 1.091857 2.174164 2.756959 4.593859 3.137740 11 H 1.091857 2.174164 2.756959 4.593859 2.590823 6 7 8 9 10 6 H 0.000000 7 H 2.499536 0.000000 8 H 3.059684 1.754979 0.000000 9 H 3.776105 2.504936 2.504936 0.000000 10 H 2.590823 2.522901 3.076335 1.763830 0.000000 11 H 3.137740 3.076335 2.522901 1.763830 1.765725 11 11 H 0.000000 Stoichiometry C3H7Br Framework group CS[SG(C3HBr),X(H6)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.185321 2.040091 0.000000 2 6 0 1.505249 0.672587 0.000000 3 6 0 0.000000 0.832925 0.000000 4 35 0 -0.918048 -0.895513 0.000000 5 1 0 -0.354310 1.352323 0.887185 6 1 0 -0.354310 1.352323 -0.887185 7 1 0 1.807478 0.097628 -0.877490 8 1 0 1.807478 0.097628 0.877490 9 1 0 3.269994 1.932229 0.000000 10 1 0 1.905975 2.618599 -0.882862 11 1 0 1.905975 2.618599 0.882862 --------------------------------------------------------------------- Rotational constants (GHZ): 25.5097563 1.6382063 1.5848202 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A' symmetry. There are 59 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 59 symmetry adapted basis functions of A" symmetry. 176 basis functions, 282 primitive gaussians, 186 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 236.4530059262 Hartrees. NAtoms= 11 NActive= 11 NUniq= 8 SFac= 1.89D+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= 176 RedAO= T EigKep= 1.01D-04 NBF= 117 59 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 117 59 Initial guess from the checkpoint file: "/scratch/webmo-13362/124621/Gau-5938.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000520 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=182917235. 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(RM062X) = -2692.67538112 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0012 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 -0.000032347 0.000000000 -0.000021007 2 6 -0.000043736 0.000000000 0.000214938 3 6 -0.000001853 0.000000000 -0.001428123 4 35 0.000103086 0.000000000 0.000630671 5 1 -0.000052974 0.000003967 0.000274246 6 1 -0.000052974 -0.000003967 0.000274246 7 1 0.000103036 -0.000007964 0.000026757 8 1 0.000103036 0.000007964 0.000026757 9 1 -0.000063533 0.000000000 0.000003918 10 1 -0.000030871 -0.000012916 -0.000001202 11 1 -0.000030871 0.000012916 -0.000001202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428123 RMS 0.000285119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000651977 RMS 0.000122572 Search for a local minimum. Step number 2 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.26D-05 DEPred=-2.70D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 5.0454D-01 6.9582D-02 Trust test= 1.20D+00 RLast= 2.32D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00394 0.00583 0.03847 0.04410 0.04989 Eigenvalues --- 0.05524 0.05562 0.05598 0.07978 0.11950 Eigenvalues --- 0.13676 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16514 0.22030 0.22282 0.29802 0.30912 Eigenvalues --- 0.34476 0.34482 0.34504 0.34553 0.34702 Eigenvalues --- 0.34914 0.37105 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.34822991D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34604 -0.34604 Iteration 1 RMS(Cart)= 0.00155733 RMS(Int)= 0.00000741 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000682 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000682 ClnCor: largest displacement from symmetrization is 1.41D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88613 0.00006 -0.00057 0.00074 0.00017 2.88630 R2 2.05984 0.00004 -0.00091 0.00086 -0.00005 2.05980 R3 2.06331 -0.00001 -0.00054 0.00040 -0.00014 2.06317 R4 2.06331 -0.00001 -0.00054 0.00040 -0.00014 2.06317 R5 2.86060 -0.00015 -0.00007 -0.00059 -0.00066 2.85994 R6 2.06310 -0.00005 -0.00074 0.00040 -0.00034 2.06276 R7 2.06310 -0.00005 -0.00074 0.00040 -0.00034 2.06276 R8 3.69842 0.00065 0.00217 0.00382 0.00599 3.70441 R9 2.05486 -0.00012 -0.00114 0.00043 -0.00071 2.05415 R10 2.05486 -0.00012 -0.00114 0.00043 -0.00071 2.05415 A1 1.93317 0.00003 -0.00056 0.00073 0.00017 1.93334 A2 1.93959 0.00000 0.00037 -0.00032 0.00004 1.93963 A3 1.93959 0.00000 0.00037 -0.00032 0.00004 1.93963 A4 1.88285 -0.00001 0.00003 -0.00004 0.00000 1.88285 A5 1.88285 -0.00001 0.00003 -0.00004 0.00000 1.88285 A6 1.88350 -0.00001 -0.00025 -0.00001 -0.00026 1.88323 A7 1.92617 0.00008 -0.00049 0.00077 0.00028 1.92645 A8 1.92653 0.00000 0.00044 -0.00007 0.00037 1.92690 A9 1.92653 0.00000 0.00044 -0.00007 0.00037 1.92690 A10 1.90822 -0.00006 -0.00033 -0.00053 -0.00086 1.90736 A11 1.90822 -0.00006 -0.00033 -0.00053 -0.00086 1.90736 A12 1.86714 0.00004 0.00029 0.00039 0.00068 1.86782 A13 1.95293 -0.00006 -0.00069 -0.00070 -0.00138 1.95155 A14 1.95476 0.00014 0.00185 0.00030 0.00213 1.95689 A15 1.95476 0.00014 0.00185 0.00030 0.00213 1.95689 A16 1.84315 -0.00014 -0.00240 -0.00070 -0.00310 1.84006 A17 1.84315 -0.00014 -0.00240 -0.00070 -0.00310 1.84006 A18 1.90853 0.00003 0.00139 0.00143 0.00279 1.91131 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.03026 -0.00003 -0.00045 -0.00020 -0.00065 -1.03091 D3 1.03026 0.00003 0.00045 0.00020 0.00065 1.03091 D4 -1.04890 0.00001 -0.00009 0.00022 0.00014 -1.04876 D5 1.06244 -0.00002 -0.00054 0.00002 -0.00051 1.06192 D6 3.12296 0.00003 0.00036 0.00042 0.00079 3.12374 D7 1.04890 -0.00001 0.00009 -0.00022 -0.00014 1.04876 D8 -3.12296 -0.00003 -0.00036 -0.00042 -0.00079 -3.12374 D9 -1.06244 0.00002 0.00054 -0.00002 0.00051 -1.06192 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.07578 -0.00013 -0.00226 -0.00117 -0.00344 -1.07922 D12 1.07578 0.00013 0.00226 0.00117 0.00344 1.07922 D13 1.01937 -0.00001 -0.00001 -0.00006 -0.00008 1.01930 D14 3.08519 -0.00014 -0.00228 -0.00123 -0.00352 3.08167 D15 -1.04644 0.00011 0.00225 0.00110 0.00336 -1.04308 D16 -1.01937 0.00001 0.00001 0.00006 0.00008 -1.01930 D17 1.04644 -0.00011 -0.00225 -0.00110 -0.00336 1.04308 D18 -3.08519 0.00014 0.00228 0.00123 0.00352 -3.08167 Item Value Threshold Converged? Maximum Force 0.000652 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.003988 0.001800 NO RMS Displacement 0.001557 0.001200 NO Predicted change in Energy=-4.384344D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001714 0.000000 -0.001428 2 6 0 -0.000199 0.000000 1.525936 3 6 0 1.419031 0.000000 2.051501 4 35 0 1.470171 0.000000 4.011122 5 1 0 1.967957 -0.887754 1.747914 6 1 0 1.967957 0.887754 1.747914 7 1 0 -0.525724 0.877565 1.907006 8 1 0 -0.525724 -0.877565 1.907006 9 1 0 -1.021241 0.000000 -0.386991 10 1 0 0.505696 0.882717 -0.395550 11 1 0 0.505696 -0.882717 -0.395550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527366 0.000000 3 C 2.496605 1.513418 0.000000 4 Br 4.273992 2.887584 1.960289 0.000000 5 H 2.779912 2.170489 1.087011 2.481534 0.000000 6 H 2.779912 2.170489 1.087011 2.481534 1.775507 7 H 2.164909 1.091564 2.138474 3.030020 3.059429 8 H 2.164909 1.091564 2.138474 3.030020 2.498771 9 H 1.089997 2.168367 3.449807 5.054754 3.779051 10 H 1.091781 2.174219 2.757069 4.596538 3.141211 11 H 1.091781 2.174219 2.757069 4.596538 2.594739 6 7 8 9 10 6 H 0.000000 7 H 2.498771 0.000000 8 H 3.059429 1.755131 0.000000 9 H 3.779051 2.505610 2.505610 0.000000 10 H 2.594739 2.523018 3.076391 1.763745 0.000000 11 H 3.141211 3.076391 2.523018 1.763745 1.765433 11 11 H 0.000000 Stoichiometry C3H7Br Framework group CS[SG(C3HBr),X(H6)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.185953 2.041504 0.000000 2 6 0 1.504830 0.674421 0.000000 3 6 0 0.000000 0.835417 0.000000 4 35 0 -0.917942 -0.896667 0.000000 5 1 0 -0.356450 1.351584 0.887754 6 1 0 -0.356450 1.351584 -0.887754 7 1 0 1.805840 0.099283 -0.877565 8 1 0 1.805840 0.099283 0.877565 9 1 0 3.270538 1.933027 0.000000 10 1 0 1.906973 2.620267 -0.882717 11 1 0 1.906973 2.620267 0.882717 --------------------------------------------------------------------- Rotational constants (GHZ): 25.4959376 1.6364869 1.5831754 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A' symmetry. There are 59 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 59 symmetry adapted basis functions of A" symmetry. 176 basis functions, 282 primitive gaussians, 186 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 236.3298351042 Hartrees. NAtoms= 11 NActive= 11 NUniq= 8 SFac= 1.89D+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= 176 RedAO= T EigKep= 1.01D-04 NBF= 117 59 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 117 59 Initial guess from the checkpoint file: "/scratch/webmo-13362/124621/Gau-5938.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000239 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=182917235. 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(RM062X) = -2692.67538547 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0012 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 -0.000013434 0.000000000 0.000014845 2 6 0.000114178 0.000000000 0.000123931 3 6 -0.000044773 0.000000000 -0.000101060 4 35 0.000032051 0.000000000 -0.000075447 5 1 0.000043170 -0.000060204 -0.000006623 6 1 0.000043170 0.000060204 -0.000006623 7 1 -0.000026862 0.000040232 0.000018525 8 1 -0.000026862 -0.000040232 0.000018525 9 1 -0.000084247 0.000000000 0.000021844 10 1 -0.000018195 0.000039359 -0.000003960 11 1 -0.000018195 -0.000039359 -0.000003960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123931 RMS 0.000047842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084232 RMS 0.000029817 Search for a local minimum. Step number 3 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.35D-06 DEPred=-4.38D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 5.0454D-01 3.6940D-02 Trust test= 9.92D-01 RLast= 1.23D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00394 0.00583 0.03847 0.03859 0.04979 Eigenvalues --- 0.05525 0.05561 0.05608 0.08093 0.11951 Eigenvalues --- 0.14314 0.15998 0.16000 0.16000 0.16037 Eigenvalues --- 0.16737 0.22106 0.22396 0.29808 0.30827 Eigenvalues --- 0.34482 0.34490 0.34504 0.34586 0.34725 Eigenvalues --- 0.34914 0.38210 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-9.24426645D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01286 -0.00267 -0.01019 Iteration 1 RMS(Cart)= 0.00028950 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000035 ClnCor: largest displacement from symmetrization is 1.79D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88630 0.00002 -0.00001 0.00006 0.00005 2.88635 R2 2.05980 0.00005 -0.00003 0.00016 0.00013 2.05992 R3 2.06317 0.00004 -0.00002 0.00012 0.00011 2.06327 R4 2.06317 0.00004 -0.00002 0.00012 0.00011 2.06327 R5 2.85994 -0.00005 -0.00001 -0.00018 -0.00019 2.85976 R6 2.06276 0.00005 -0.00003 0.00015 0.00013 2.06288 R7 2.06276 0.00005 -0.00003 0.00015 0.00013 2.06288 R8 3.70441 -0.00006 0.00014 -0.00031 -0.00017 3.70424 R9 2.05415 0.00006 -0.00004 0.00017 0.00013 2.05428 R10 2.05415 0.00006 -0.00004 0.00017 0.00013 2.05428 A1 1.93334 -0.00001 -0.00001 -0.00006 -0.00007 1.93327 A2 1.93963 -0.00001 0.00001 -0.00006 -0.00005 1.93958 A3 1.93963 -0.00001 0.00001 -0.00006 -0.00005 1.93958 A4 1.88285 0.00001 0.00000 0.00004 0.00004 1.88289 A5 1.88285 0.00001 0.00000 0.00004 0.00004 1.88289 A6 1.88323 0.00001 -0.00001 0.00012 0.00011 1.88335 A7 1.92645 -0.00001 -0.00001 -0.00004 -0.00005 1.92640 A8 1.92690 -0.00001 0.00002 -0.00018 -0.00016 1.92674 A9 1.92690 -0.00001 0.00002 -0.00018 -0.00016 1.92674 A10 1.90736 0.00002 -0.00002 0.00020 0.00018 1.90754 A11 1.90736 0.00002 -0.00002 0.00020 0.00018 1.90754 A12 1.86782 0.00000 0.00002 0.00000 0.00002 1.86784 A13 1.95155 -0.00008 -0.00004 -0.00052 -0.00056 1.95099 A14 1.95689 0.00004 0.00008 0.00030 0.00038 1.95727 A15 1.95689 0.00004 0.00008 0.00030 0.00038 1.95727 A16 1.84006 0.00000 -0.00011 -0.00023 -0.00034 1.83972 A17 1.84006 0.00000 -0.00011 -0.00023 -0.00034 1.83972 A18 1.91131 0.00000 0.00008 0.00033 0.00040 1.91171 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.03091 0.00001 -0.00002 0.00011 0.00009 -1.03082 D3 1.03091 -0.00001 0.00002 -0.00011 -0.00009 1.03082 D4 -1.04876 0.00000 0.00000 -0.00003 -0.00003 -1.04879 D5 1.06192 0.00001 -0.00002 0.00008 0.00005 1.06198 D6 3.12374 -0.00001 0.00002 -0.00014 -0.00012 3.12362 D7 1.04876 0.00000 0.00000 0.00003 0.00003 1.04879 D8 -3.12374 0.00001 -0.00002 0.00014 0.00012 -3.12362 D9 -1.06192 -0.00001 0.00002 -0.00008 -0.00005 -1.06198 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.07922 -0.00003 -0.00011 -0.00044 -0.00055 -1.07977 D12 1.07922 0.00003 0.00011 0.00044 0.00055 1.07977 D13 1.01930 0.00001 0.00000 0.00011 0.00011 1.01941 D14 3.08167 -0.00002 -0.00011 -0.00033 -0.00044 3.08123 D15 -1.04308 0.00004 0.00011 0.00056 0.00067 -1.04241 D16 -1.01930 -0.00001 0.00000 -0.00011 -0.00011 -1.01941 D17 1.04308 -0.00004 -0.00011 -0.00056 -0.00067 1.04241 D18 -3.08167 0.00002 0.00011 0.00033 0.00044 -3.08123 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001027 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-1.256116D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5274 -DE/DX = 0.0 ! ! R2 R(1,9) 1.09 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5134 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.0916 -DE/DX = 0.0001 ! ! R7 R(2,8) 1.0916 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.9603 -DE/DX = -0.0001 ! ! R9 R(3,5) 1.087 -DE/DX = 0.0001 ! ! R10 R(3,6) 1.087 -DE/DX = 0.0001 ! ! A1 A(2,1,9) 110.7723 -DE/DX = 0.0 ! ! A2 A(2,1,10) 111.1327 -DE/DX = 0.0 ! ! A3 A(2,1,11) 111.1327 -DE/DX = 0.0 ! ! A4 A(9,1,10) 107.8794 -DE/DX = 0.0 ! ! A5 A(9,1,11) 107.8794 -DE/DX = 0.0 ! ! A6 A(10,1,11) 107.9014 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.3773 -DE/DX = 0.0 ! ! A8 A(1,2,7) 110.4034 -DE/DX = 0.0 ! ! A9 A(1,2,8) 110.4034 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.2837 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.2837 -DE/DX = 0.0 ! ! A12 A(7,2,8) 107.0184 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.8153 -DE/DX = -0.0001 ! ! A14 A(2,3,5) 112.1215 -DE/DX = 0.0 ! ! A15 A(2,3,6) 112.1215 -DE/DX = 0.0 ! ! A16 A(4,3,5) 105.4274 -DE/DX = 0.0 ! ! A17 A(4,3,6) 105.4274 -DE/DX = 0.0 ! ! A18 A(5,3,6) 109.5102 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -59.0668 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 59.0668 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -60.0895 -DE/DX = 0.0 ! ! D5 D(10,1,2,7) 60.8437 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) 178.9774 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 60.0895 -DE/DX = 0.0 ! ! D8 D(11,1,2,7) -178.9774 -DE/DX = 0.0 ! ! D9 D(11,1,2,8) -60.8437 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -61.8346 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 61.8346 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 58.4014 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 176.5668 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -59.764 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -58.4014 -DE/DX = 0.0 ! ! D17 D(8,2,3,5) 59.764 -DE/DX = 0.0 ! ! D18 D(8,2,3,6) -176.5668 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001714 0.000000 -0.001428 2 6 0 -0.000199 0.000000 1.525936 3 6 0 1.419031 0.000000 2.051501 4 35 0 1.470171 0.000000 4.011122 5 1 0 1.967957 -0.887754 1.747914 6 1 0 1.967957 0.887754 1.747914 7 1 0 -0.525724 0.877565 1.907006 8 1 0 -0.525724 -0.877565 1.907006 9 1 0 -1.021241 0.000000 -0.386991 10 1 0 0.505696 0.882717 -0.395550 11 1 0 0.505696 -0.882717 -0.395550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527366 0.000000 3 C 2.496605 1.513418 0.000000 4 Br 4.273992 2.887584 1.960289 0.000000 5 H 2.779912 2.170489 1.087011 2.481534 0.000000 6 H 2.779912 2.170489 1.087011 2.481534 1.775507 7 H 2.164909 1.091564 2.138474 3.030020 3.059429 8 H 2.164909 1.091564 2.138474 3.030020 2.498771 9 H 1.089997 2.168367 3.449807 5.054754 3.779051 10 H 1.091781 2.174219 2.757069 4.596538 3.141211 11 H 1.091781 2.174219 2.757069 4.596538 2.594739 6 7 8 9 10 6 H 0.000000 7 H 2.498771 0.000000 8 H 3.059429 1.755131 0.000000 9 H 3.779051 2.505610 2.505610 0.000000 10 H 2.594739 2.523018 3.076391 1.763745 0.000000 11 H 3.141211 3.076391 2.523018 1.763745 1.765433 11 11 H 0.000000 Stoichiometry C3H7Br Framework group CS[SG(C3HBr),X(H6)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.185953 2.041504 0.000000 2 6 0 1.504830 0.674421 0.000000 3 6 0 0.000000 0.835417 0.000000 4 35 0 -0.917942 -0.896667 0.000000 5 1 0 -0.356450 1.351584 0.887754 6 1 0 -0.356450 1.351584 -0.887754 7 1 0 1.805840 0.099283 -0.877565 8 1 0 1.805840 0.099283 0.877565 9 1 0 3.270538 1.933027 0.000000 10 1 0 1.906973 2.620267 -0.882717 11 1 0 1.906973 2.620267 0.882717 --------------------------------------------------------------------- Rotational constants (GHZ): 25.4959376 1.6364869 1.5831754 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -485.30771 -63.30098 -57.12781 -57.12529 -57.12527 Alpha occ. eigenvalues -- -10.59585 -10.54937 -10.53822 -8.99595 -6.82340 Alpha occ. eigenvalues -- -6.81371 -6.81364 -2.85449 -2.85114 -2.85108 Alpha occ. eigenvalues -- -2.84248 -2.84247 -0.92773 -0.85609 -0.75832 Alpha occ. eigenvalues -- -0.68667 -0.56295 -0.51197 -0.48519 -0.48208 Alpha occ. eigenvalues -- -0.42818 -0.41299 -0.40567 -0.33320 -0.33319 Alpha virt. eigenvalues -- 0.00460 0.02826 0.03079 0.03709 0.03900 Alpha virt. eigenvalues -- 0.06480 0.06953 0.07066 0.07547 0.07803 Alpha virt. eigenvalues -- 0.08890 0.09765 0.10299 0.12316 0.15014 Alpha virt. eigenvalues -- 0.16331 0.17888 0.19164 0.19998 0.21838 Alpha virt. eigenvalues -- 0.22747 0.23570 0.25846 0.27313 0.29303 Alpha virt. eigenvalues -- 0.31163 0.36471 0.38447 0.38603 0.39149 Alpha virt. eigenvalues -- 0.41669 0.41674 0.44435 0.44573 0.46144 Alpha virt. eigenvalues -- 0.48189 0.48493 0.54107 0.55924 0.57382 Alpha virt. eigenvalues -- 0.58992 0.61753 0.62891 0.63364 0.65971 Alpha virt. eigenvalues -- 0.66144 0.68364 0.74324 0.74426 0.76652 Alpha virt. eigenvalues -- 0.79067 0.81251 0.83320 0.90098 0.90374 Alpha virt. eigenvalues -- 0.91073 0.96997 1.01046 1.04538 1.07960 Alpha virt. eigenvalues -- 1.09548 1.20460 1.21323 1.23241 1.26191 Alpha virt. eigenvalues -- 1.30889 1.33953 1.35358 1.44368 1.50846 Alpha virt. eigenvalues -- 1.66629 1.72800 1.75240 1.76859 1.82266 Alpha virt. eigenvalues -- 1.83786 1.89329 1.90046 1.92386 1.96480 Alpha virt. eigenvalues -- 2.01278 2.01757 2.04164 2.07619 2.09312 Alpha virt. eigenvalues -- 2.16890 2.19791 2.22197 2.23396 2.26335 Alpha virt. eigenvalues -- 2.31535 2.35461 2.35663 2.36918 2.38063 Alpha virt. eigenvalues -- 2.41220 2.46832 2.49012 2.65351 2.67955 Alpha virt. eigenvalues -- 2.69083 2.73077 2.85003 2.87046 2.87265 Alpha virt. eigenvalues -- 3.01092 3.11378 3.21642 3.24370 3.27491 Alpha virt. eigenvalues -- 3.29748 3.37927 3.39295 3.39475 3.47041 Alpha virt. eigenvalues -- 3.48415 3.49174 3.52942 3.53826 3.58457 Alpha virt. eigenvalues -- 3.60946 3.65819 3.85458 4.18333 4.22600 Alpha virt. eigenvalues -- 4.24433 4.27424 4.42472 4.49223 6.35210 Alpha virt. eigenvalues -- 6.36897 6.42154 6.44925 6.49593 6.94903 Alpha virt. eigenvalues -- 7.66030 7.67634 7.81346 23.93752 23.98818 Alpha virt. eigenvalues -- 24.09487 48.42634 290.81516 290.83212 291.01866 Alpha virt. eigenvalues -- 1020.99836 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.245526 0.131933 -0.009270 -0.000461 -0.009333 -0.009333 2 C 0.131933 5.272558 0.155239 -0.032673 -0.035834 -0.035834 3 C -0.009270 0.155239 5.223961 0.211318 0.426085 0.426085 4 Br -0.000461 -0.032673 0.211318 34.993651 -0.043541 -0.043541 5 H -0.009333 -0.035834 0.426085 -0.043541 0.518117 -0.041056 6 H -0.009333 -0.035834 0.426085 -0.043541 -0.041056 0.518117 7 H -0.049440 0.456698 -0.049938 0.000229 0.006467 -0.008538 8 H -0.049440 0.456698 -0.049938 0.000229 -0.008538 0.006467 9 H 0.417415 -0.061290 0.024100 -0.000815 -0.000178 -0.000178 10 H 0.411320 -0.017573 -0.021160 0.000609 -0.000427 0.003174 11 H 0.411320 -0.017573 -0.021160 0.000609 0.003174 -0.000427 7 8 9 10 11 1 C -0.049440 -0.049440 0.417415 0.411320 0.411320 2 C 0.456698 0.456698 -0.061290 -0.017573 -0.017573 3 C -0.049938 -0.049938 0.024100 -0.021160 -0.021160 4 Br 0.000229 0.000229 -0.000815 0.000609 0.000609 5 H 0.006467 -0.008538 -0.000178 -0.000427 0.003174 6 H -0.008538 0.006467 -0.000178 0.003174 -0.000427 7 H 0.523693 -0.037460 -0.003931 -0.007195 0.006362 8 H -0.037460 0.523693 -0.003931 0.006362 -0.007195 9 H -0.003931 -0.003931 0.515576 -0.023987 -0.023987 10 H -0.007195 0.006362 -0.023987 0.531373 -0.035537 11 H 0.006362 -0.007195 -0.023987 -0.035537 0.531373 Mulliken charges: 1 1 C -0.490236 2 C -0.272349 3 C -0.315321 4 Br -0.085614 5 H 0.185064 6 H 0.185064 7 H 0.163054 8 H 0.163054 9 H 0.161204 10 H 0.153040 11 H 0.153040 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022951 2 C 0.053759 3 C 0.054806 4 Br -0.085614 Electronic spatial extent (au): = 737.9307 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4127 Y= 1.9401 Z= 0.0000 Tot= 2.4000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1466 YY= -38.4016 ZZ= -39.0119 XY= 0.0826 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2932 YY= 0.4517 ZZ= -0.1585 XY= 0.0826 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.5129 YYY= -28.7586 ZZZ= 0.0000 XYY= -11.7682 XXY= -8.8345 XXZ= 0.0000 XZZ= -8.5330 YZZ= -6.5882 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -461.7790 YYYY= -396.9445 ZZZZ= -66.0851 XXXY= -163.1469 XXXZ= 0.0000 YYYX= -165.0480 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -143.1066 XXZZ= -90.7320 YYZZ= -74.3696 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -57.3274 N-N= 2.363298351042D+02 E-N=-6.901073652835D+03 KE= 2.689344511265D+03 Symmetry A' KE= 2.306117550001D+03 Symmetry A" KE= 3.832269612647D+02 B after Tr= -0.000126 0.000000 0.000999 Rot= 1.000000 0.000000 -0.000211 0.000000 Ang= -0.02 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 Br,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.52736559 B2=1.51341754 B3=1.96028855 B4=1.08701063 B5=1.08701063 B6=1.09156374 B7=1.09156374 B8=1.08999666 B9=1.09178053 B10=1.09178053 A1=110.37725914 A2=111.81534059 A3=112.12146355 A4=112.12146355 A5=110.40336075 A6=110.40336075 A7=110.77233933 A8=111.13265391 A9=111.13265391 D1=180. D2=-61.83459325 D3=61.83459325 D4=120.93316144 D5=-120.93316144 D6=180. D7=-60.08947384 D8=60.08947384 1\1\GINC-COMPUTE-0-2\FOpt\RM062X\6-311+G(2d,p)\C3H7Br1\ZDANOVSKAIA\26- May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\8. 1-br omopropane\\0,1\C,-0.0005351811,0.,-0.0018697077\C,0.0009796093,0.,1.5 254951273\C,1.4202098154,0.,2.0510598426\Br,1.4713499467,0.,4.01068120 26\H,1.9691360795,-0.8877537268,1.7474723153\H,1.9691360795,0.88775372 68,1.7474723153\H,-0.5245448682,0.8775654215,1.9065651296\H,-0.5245448 682,-0.8775654215,1.9065651296\H,-1.0200616791,0.,-0.3874322006\H,0.50 6874522,0.8827165276,-0.3959910849\H,0.506874522,-0.8827165276,-0.3959 910849\\Version=EM64L-G09RevD.01\State=1-A'\HF=-2692.6753855\RMSD=2.84 6e-09\RMSF=4.784e-05\Dipole=-0.1580037,0.,-0.9309014\Quadrupole=-0.157 2383,-0.1178426,0.2750809,0.,-0.1836815,0.\PG=CS [SG(C3H1Br1),X(H6)]\\ @ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 4 minutes 49.9 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 26 10:22:05 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124621/Gau-5938.chk" ----------------- 8. 1-bromopropane ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0017141021,0.,-0.0014284389 C,0,-0.0001993117,0.,1.525936396 C,0,1.4190308944,0.,2.0515011114 Br,0,1.4701710257,0.,4.0111224714 H,0,1.9679571585,-0.8877537268,1.7479135841 H,0,1.9679571585,0.8877537268,1.7479135841 H,0,-0.5257237892,0.8775654215,1.9070063983 H,0,-0.5257237892,-0.8775654215,1.9070063983 H,0,-1.0212406001,0.,-0.3869909319 H,0,0.505695601,0.8827165276,-0.3955498161 H,0,0.505695601,-0.8827165276,-0.3955498161 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5274 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.09 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0918 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0918 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5134 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0916 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0916 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.9603 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.087 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 110.7723 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 111.1327 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 111.1327 calculate D2E/DX2 analytically ! ! A4 A(9,1,10) 107.8794 calculate D2E/DX2 analytically ! ! A5 A(9,1,11) 107.8794 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 107.9014 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.3773 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 110.4034 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 110.4034 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 109.2837 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 109.2837 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 107.0184 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.8153 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 112.1215 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 112.1215 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 105.4274 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 105.4274 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 109.5102 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -59.0668 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 59.0668 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -60.0895 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,7) 60.8437 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,8) 178.9774 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) 60.0895 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,7) -178.9774 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,8) -60.8437 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -61.8346 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 61.8346 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 58.4014 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) 176.5668 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,6) -59.764 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,4) -58.4014 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,5) 59.764 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,6) -176.5668 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001714 0.000000 -0.001428 2 6 0 -0.000199 0.000000 1.525936 3 6 0 1.419031 0.000000 2.051501 4 35 0 1.470171 0.000000 4.011122 5 1 0 1.967957 -0.887754 1.747914 6 1 0 1.967957 0.887754 1.747914 7 1 0 -0.525724 0.877565 1.907006 8 1 0 -0.525724 -0.877565 1.907006 9 1 0 -1.021241 0.000000 -0.386991 10 1 0 0.505696 0.882717 -0.395550 11 1 0 0.505696 -0.882717 -0.395550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527366 0.000000 3 C 2.496605 1.513418 0.000000 4 Br 4.273992 2.887584 1.960289 0.000000 5 H 2.779912 2.170489 1.087011 2.481534 0.000000 6 H 2.779912 2.170489 1.087011 2.481534 1.775507 7 H 2.164909 1.091564 2.138474 3.030020 3.059429 8 H 2.164909 1.091564 2.138474 3.030020 2.498771 9 H 1.089997 2.168367 3.449807 5.054754 3.779051 10 H 1.091781 2.174219 2.757069 4.596538 3.141211 11 H 1.091781 2.174219 2.757069 4.596538 2.594739 6 7 8 9 10 6 H 0.000000 7 H 2.498771 0.000000 8 H 3.059429 1.755131 0.000000 9 H 3.779051 2.505610 2.505610 0.000000 10 H 2.594739 2.523018 3.076391 1.763745 0.000000 11 H 3.141211 3.076391 2.523018 1.763745 1.765433 11 11 H 0.000000 Stoichiometry C3H7Br Framework group CS[SG(C3HBr),X(H6)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.185953 2.041504 0.000000 2 6 0 1.504830 0.674421 0.000000 3 6 0 0.000000 0.835417 0.000000 4 35 0 -0.917942 -0.896667 0.000000 5 1 0 -0.356450 1.351584 0.887754 6 1 0 -0.356450 1.351584 -0.887754 7 1 0 1.805840 0.099283 -0.877565 8 1 0 1.805840 0.099283 0.877565 9 1 0 3.270538 1.933027 0.000000 10 1 0 1.906973 2.620267 -0.882717 11 1 0 1.906973 2.620267 0.882717 --------------------------------------------------------------------- Rotational constants (GHZ): 25.4959376 1.6364869 1.5831754 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A' symmetry. There are 59 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 59 symmetry adapted basis functions of A" symmetry. 176 basis functions, 282 primitive gaussians, 186 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 236.3298351042 Hartrees. NAtoms= 11 NActive= 11 NUniq= 8 SFac= 1.89D+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= 176 RedAO= T EigKep= 1.01D-04 NBF= 117 59 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 117 59 Initial guess from the checkpoint file: "/scratch/webmo-13362/124621/Gau-5938.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') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=182917235. 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(RM062X) = -2692.67538547 A.U. after 1 cycles NFock= 1 Conv=0.67D-09 -V/T= 2.0012 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 176 NBasis= 176 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 176 NOA= 30 NOB= 30 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.38979414D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 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=182795304. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 1.62D-14 3.70D-09 XBig12= 3.23D+01 1.81D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.62D-14 3.70D-09 XBig12= 2.71D+00 5.66D-01. 27 vectors produced by pass 2 Test12= 1.62D-14 3.70D-09 XBig12= 7.31D-02 5.34D-02. 27 vectors produced by pass 3 Test12= 1.62D-14 3.70D-09 XBig12= 1.34D-03 7.90D-03. 27 vectors produced by pass 4 Test12= 1.62D-14 3.70D-09 XBig12= 1.01D-05 5.26D-04. 27 vectors produced by pass 5 Test12= 1.62D-14 3.70D-09 XBig12= 4.51D-08 4.48D-05. 15 vectors produced by pass 6 Test12= 1.62D-14 3.70D-09 XBig12= 1.86D-10 1.99D-06. 3 vectors produced by pass 7 Test12= 1.62D-14 3.70D-09 XBig12= 6.57D-13 1.05D-07. 2 vectors produced by pass 8 Test12= 1.62D-14 3.70D-09 XBig12= 4.15D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 182 with 27 vectors. Isotropic polarizability for W= 0.000000 57.95 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') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -485.30771 -63.30098 -57.12781 -57.12529 -57.12527 Alpha occ. eigenvalues -- -10.59585 -10.54937 -10.53822 -8.99595 -6.82341 Alpha occ. eigenvalues -- -6.81371 -6.81364 -2.85449 -2.85114 -2.85108 Alpha occ. eigenvalues -- -2.84248 -2.84247 -0.92773 -0.85609 -0.75832 Alpha occ. eigenvalues -- -0.68667 -0.56295 -0.51197 -0.48519 -0.48208 Alpha occ. eigenvalues -- -0.42818 -0.41299 -0.40567 -0.33320 -0.33319 Alpha virt. eigenvalues -- 0.00460 0.02826 0.03079 0.03709 0.03900 Alpha virt. eigenvalues -- 0.06480 0.06953 0.07066 0.07547 0.07803 Alpha virt. eigenvalues -- 0.08890 0.09765 0.10299 0.12316 0.15014 Alpha virt. eigenvalues -- 0.16331 0.17888 0.19164 0.19998 0.21838 Alpha virt. eigenvalues -- 0.22747 0.23570 0.25846 0.27313 0.29303 Alpha virt. eigenvalues -- 0.31163 0.36471 0.38447 0.38603 0.39149 Alpha virt. eigenvalues -- 0.41669 0.41674 0.44435 0.44573 0.46144 Alpha virt. eigenvalues -- 0.48189 0.48493 0.54107 0.55924 0.57382 Alpha virt. eigenvalues -- 0.58992 0.61753 0.62891 0.63364 0.65971 Alpha virt. eigenvalues -- 0.66144 0.68364 0.74324 0.74426 0.76652 Alpha virt. eigenvalues -- 0.79067 0.81251 0.83320 0.90098 0.90374 Alpha virt. eigenvalues -- 0.91073 0.96997 1.01046 1.04538 1.07960 Alpha virt. eigenvalues -- 1.09548 1.20460 1.21323 1.23241 1.26191 Alpha virt. eigenvalues -- 1.30889 1.33953 1.35358 1.44368 1.50846 Alpha virt. eigenvalues -- 1.66629 1.72800 1.75240 1.76859 1.82266 Alpha virt. eigenvalues -- 1.83786 1.89329 1.90046 1.92386 1.96480 Alpha virt. eigenvalues -- 2.01278 2.01757 2.04164 2.07619 2.09312 Alpha virt. eigenvalues -- 2.16890 2.19791 2.22197 2.23396 2.26335 Alpha virt. eigenvalues -- 2.31535 2.35461 2.35663 2.36918 2.38063 Alpha virt. eigenvalues -- 2.41220 2.46832 2.49012 2.65351 2.67955 Alpha virt. eigenvalues -- 2.69083 2.73077 2.85003 2.87046 2.87265 Alpha virt. eigenvalues -- 3.01092 3.11378 3.21642 3.24370 3.27491 Alpha virt. eigenvalues -- 3.29748 3.37927 3.39295 3.39475 3.47041 Alpha virt. eigenvalues -- 3.48415 3.49174 3.52942 3.53826 3.58457 Alpha virt. eigenvalues -- 3.60946 3.65819 3.85458 4.18333 4.22600 Alpha virt. eigenvalues -- 4.24433 4.27424 4.42472 4.49223 6.35210 Alpha virt. eigenvalues -- 6.36897 6.42154 6.44925 6.49593 6.94903 Alpha virt. eigenvalues -- 7.66030 7.67634 7.81346 23.93752 23.98818 Alpha virt. eigenvalues -- 24.09487 48.42634 290.81516 290.83212 291.01866 Alpha virt. eigenvalues -- 1020.99835 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.245526 0.131933 -0.009270 -0.000461 -0.009333 -0.009333 2 C 0.131933 5.272558 0.155239 -0.032673 -0.035834 -0.035834 3 C -0.009270 0.155239 5.223961 0.211318 0.426085 0.426085 4 Br -0.000461 -0.032673 0.211318 34.993651 -0.043541 -0.043541 5 H -0.009333 -0.035834 0.426085 -0.043541 0.518117 -0.041056 6 H -0.009333 -0.035834 0.426085 -0.043541 -0.041056 0.518117 7 H -0.049440 0.456698 -0.049938 0.000229 0.006467 -0.008538 8 H -0.049440 0.456698 -0.049938 0.000229 -0.008538 0.006467 9 H 0.417415 -0.061290 0.024100 -0.000815 -0.000178 -0.000178 10 H 0.411320 -0.017573 -0.021160 0.000609 -0.000427 0.003174 11 H 0.411320 -0.017573 -0.021160 0.000609 0.003174 -0.000427 7 8 9 10 11 1 C -0.049440 -0.049440 0.417415 0.411320 0.411320 2 C 0.456698 0.456698 -0.061290 -0.017573 -0.017573 3 C -0.049938 -0.049938 0.024100 -0.021160 -0.021160 4 Br 0.000229 0.000229 -0.000815 0.000609 0.000609 5 H 0.006467 -0.008538 -0.000178 -0.000427 0.003174 6 H -0.008538 0.006467 -0.000178 0.003174 -0.000427 7 H 0.523693 -0.037460 -0.003931 -0.007195 0.006362 8 H -0.037460 0.523693 -0.003931 0.006362 -0.007195 9 H -0.003931 -0.003931 0.515576 -0.023987 -0.023987 10 H -0.007195 0.006362 -0.023987 0.531373 -0.035537 11 H 0.006362 -0.007195 -0.023987 -0.035537 0.531373 Mulliken charges: 1 1 C -0.490236 2 C -0.272349 3 C -0.315321 4 Br -0.085614 5 H 0.185064 6 H 0.185064 7 H 0.163054 8 H 0.163054 9 H 0.161204 10 H 0.153040 11 H 0.153040 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022951 2 C 0.053759 3 C 0.054806 4 Br -0.085614 APT charges: 1 1 C 0.030795 2 C 0.022132 3 C 0.330484 4 Br -0.313255 5 H -0.019166 6 H -0.019166 7 H -0.004887 8 H -0.004887 9 H -0.014245 10 H -0.003903 11 H -0.003903 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008744 2 C 0.012358 3 C 0.292153 4 Br -0.313255 Electronic spatial extent (au): = 737.9307 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4127 Y= 1.9401 Z= 0.0000 Tot= 2.4000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1466 YY= -38.4016 ZZ= -39.0119 XY= 0.0826 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2932 YY= 0.4517 ZZ= -0.1585 XY= 0.0826 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.5129 YYY= -28.7586 ZZZ= 0.0000 XYY= -11.7682 XXY= -8.8345 XXZ= 0.0000 XZZ= -8.5331 YZZ= -6.5882 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -461.7790 YYYY= -396.9445 ZZZZ= -66.0851 XXXY= -163.1469 XXXZ= 0.0000 YYYX= -165.0480 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -143.1066 XXZZ= -90.7320 YYZZ= -74.3696 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -57.3274 N-N= 2.363298351042D+02 E-N=-6.901073655291D+03 KE= 2.689344512388D+03 Symmetry A' KE= 2.306117550767D+03 Symmetry A" KE= 3.832269616210D+02 Exact polarizability: 61.692 12.060 63.943 0.000 0.000 48.202 Approx polarizability: 68.417 8.243 76.044 0.000 0.000 62.417 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 --- -24.1621 -11.5097 -0.0069 0.0047 0.0089 43.8729 Low frequencies --- 122.2556 217.3502 254.8469 Diagonal vibrational polarizability: 2.2928062 2.1481125 2.2886870 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" A' A" Frequencies -- 120.6929 217.3370 254.6758 Red. masses -- 2.4485 3.2883 1.0903 Frc consts -- 0.0210 0.0915 0.0417 IR Inten -- 1.0027 1.3927 0.0297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 -0.10 0.16 0.00 0.00 0.00 0.02 2 6 0.00 0.00 -0.18 0.25 -0.03 0.00 0.00 0.00 -0.08 3 6 0.00 0.00 -0.23 0.23 -0.15 0.00 0.00 0.00 0.02 4 35 0.00 0.00 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.13 -0.31 0.26 -0.12 -0.01 0.08 -0.06 0.09 6 1 0.00 -0.13 -0.31 0.26 -0.12 0.01 -0.08 0.06 0.09 7 1 0.05 0.19 -0.28 0.36 0.04 -0.01 -0.03 0.07 -0.14 8 1 -0.05 -0.19 -0.28 0.36 0.04 0.01 0.03 -0.07 -0.14 9 1 0.00 0.00 0.12 -0.06 0.48 0.00 0.00 0.00 0.60 10 1 -0.03 0.26 0.37 -0.27 0.08 0.00 0.45 -0.15 -0.22 11 1 0.03 -0.26 0.37 -0.27 0.08 0.00 -0.45 0.15 -0.22 4 5 6 A' A' A" Frequencies -- 315.6679 671.5488 753.2505 Red. masses -- 4.0181 4.1742 1.0833 Frc consts -- 0.2359 1.1091 0.3621 IR Inten -- 1.9743 27.0910 3.7948 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.16 0.00 -0.05 -0.06 0.00 0.00 0.00 0.01 2 6 0.06 0.24 0.00 0.06 -0.07 0.00 0.00 0.00 0.06 3 6 0.00 0.08 0.00 0.14 0.47 0.00 0.00 0.00 0.06 4 35 -0.07 -0.08 0.00 -0.02 -0.06 0.00 0.00 0.00 0.00 5 1 -0.09 0.01 0.00 0.19 0.43 0.04 -0.27 0.27 -0.21 6 1 -0.09 0.01 0.00 0.19 0.43 -0.04 0.27 -0.27 -0.21 7 1 0.07 0.23 0.01 -0.10 -0.12 -0.02 -0.25 0.35 -0.27 8 1 0.07 0.23 -0.01 -0.10 -0.12 0.02 0.25 -0.35 -0.27 9 1 0.28 -0.15 0.00 -0.02 0.29 0.00 0.00 0.00 -0.07 10 1 0.48 0.23 -0.01 -0.25 -0.14 0.01 -0.05 -0.19 -0.10 11 1 0.48 0.23 0.01 -0.25 -0.14 -0.01 0.05 0.19 -0.10 7 8 9 A" A' A' Frequencies -- 868.6721 919.3844 1053.5247 Red. masses -- 1.1816 1.8003 2.7000 Frc consts -- 0.5253 0.8966 1.7656 IR Inten -- 0.0152 10.2074 1.4384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.15 -0.06 0.00 0.03 0.24 0.00 2 6 0.00 0.00 -0.05 -0.07 0.11 0.00 -0.18 -0.24 0.00 3 6 0.00 0.00 0.10 0.17 0.00 0.00 0.09 -0.01 0.00 4 35 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.14 0.34 -0.15 0.21 0.02 0.00 0.27 0.08 0.02 6 1 0.14 -0.34 -0.15 0.21 0.02 0.00 0.27 0.08 -0.02 7 1 -0.18 -0.30 0.09 0.09 0.20 0.00 -0.26 -0.27 -0.01 8 1 0.18 0.30 0.09 0.09 0.20 0.00 -0.26 -0.27 0.01 9 1 0.00 0.00 0.21 -0.22 -0.75 0.00 0.00 -0.09 0.00 10 1 0.15 0.37 0.15 0.24 0.05 -0.05 0.29 0.34 -0.02 11 1 -0.15 -0.37 0.15 0.24 0.05 0.05 0.29 0.34 0.02 10 11 12 A" A' A" Frequencies -- 1068.2445 1128.3978 1246.4368 Red. masses -- 1.1476 2.0902 1.4076 Frc consts -- 0.7716 1.5681 1.2885 IR Inten -- 2.0164 1.5256 0.2862 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.09 -0.06 0.00 0.00 0.00 0.11 2 6 0.00 0.00 -0.07 -0.16 0.14 0.00 0.00 0.00 -0.15 3 6 0.00 0.00 0.07 0.19 -0.06 0.00 0.00 0.00 0.05 4 35 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.37 0.45 -0.04 0.06 -0.18 0.00 -0.43 -0.15 -0.05 6 1 -0.37 -0.45 -0.04 0.06 -0.18 0.00 0.43 0.15 -0.05 7 1 0.27 -0.04 0.06 -0.46 -0.03 0.01 -0.04 -0.36 0.07 8 1 -0.27 0.04 0.06 -0.46 -0.03 -0.01 0.04 0.36 0.07 9 1 0.00 0.00 -0.13 0.13 0.42 0.00 0.00 0.00 -0.23 10 1 -0.08 -0.23 -0.07 -0.29 -0.13 0.06 -0.06 -0.32 -0.09 11 1 0.08 0.23 -0.07 -0.29 -0.13 -0.06 0.06 0.32 -0.09 13 14 15 A' A" A' Frequencies -- 1254.1197 1325.1542 1369.5504 Red. masses -- 1.2153 1.1063 1.4520 Frc consts -- 1.1262 1.1446 1.6047 IR Inten -- 38.9723 0.0288 6.5823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 0.00 0.00 -0.05 -0.05 0.03 0.00 2 6 0.06 -0.03 0.00 0.00 0.00 -0.03 0.16 0.09 0.00 3 6 0.08 0.07 0.00 0.00 0.00 0.07 -0.04 -0.06 0.00 4 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.50 -0.42 0.04 -0.32 -0.04 -0.04 0.13 0.21 -0.07 6 1 -0.50 -0.42 -0.04 0.32 0.04 -0.04 0.13 0.21 0.07 7 1 -0.15 -0.13 -0.01 0.56 0.23 0.01 -0.51 -0.33 0.04 8 1 -0.15 -0.13 0.01 -0.56 -0.23 0.01 -0.51 -0.33 -0.04 9 1 -0.06 -0.17 0.00 0.00 0.00 0.06 -0.07 -0.20 0.00 10 1 0.08 0.02 -0.04 0.03 0.13 0.02 0.08 -0.08 -0.10 11 1 0.08 0.02 0.04 -0.03 -0.13 0.02 0.08 -0.08 0.10 16 17 18 A' A' A' Frequencies -- 1417.9546 1490.5866 1499.8230 Red. masses -- 1.2463 1.1077 1.0506 Frc consts -- 1.4764 1.4501 1.3924 IR Inten -- 3.4129 2.3733 1.5574 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.12 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 2 6 -0.02 -0.02 0.00 0.03 0.01 0.00 -0.01 0.05 0.00 3 6 0.00 0.00 0.00 -0.08 0.05 0.00 -0.01 0.01 0.00 4 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.02 -0.01 0.38 -0.40 0.42 0.03 -0.04 0.05 6 1 -0.01 0.02 0.01 0.38 -0.40 -0.42 0.03 -0.04 -0.05 7 1 0.07 0.02 0.00 -0.09 0.04 -0.06 0.17 -0.36 0.31 8 1 0.07 0.02 0.00 -0.09 0.04 0.06 0.17 -0.36 -0.31 9 1 -0.01 -0.56 0.00 0.00 -0.03 0.00 -0.01 -0.26 0.00 10 1 -0.38 -0.39 -0.17 -0.01 -0.03 -0.02 -0.24 0.28 0.27 11 1 -0.38 -0.39 0.17 -0.01 -0.03 0.02 -0.24 0.28 -0.27 19 20 21 A" A' A' Frequencies -- 1506.8302 1515.2894 3060.7497 Red. masses -- 1.0372 1.0883 1.0354 Frc consts -- 1.3875 1.4723 5.7149 IR Inten -- 10.0568 9.0946 18.8015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.03 0.02 0.00 0.02 0.05 0.00 2 6 0.00 0.00 -0.02 -0.06 0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 -0.01 0.00 0.02 -0.05 0.04 0.00 0.00 0.00 6 1 0.02 0.01 0.00 0.02 -0.05 -0.04 0.00 0.00 0.00 7 1 -0.01 -0.04 0.00 0.23 -0.28 0.30 -0.02 0.03 0.05 8 1 0.01 0.04 0.00 0.23 -0.28 -0.30 -0.02 0.03 -0.05 9 1 0.00 0.00 0.70 0.01 0.28 0.00 -0.53 0.07 0.00 10 1 -0.49 -0.12 0.05 0.25 -0.29 -0.28 0.16 -0.30 0.48 11 1 0.49 0.12 0.05 0.25 -0.29 0.28 0.16 -0.30 -0.48 22 23 24 A' A' A" Frequencies -- 3081.4883 3106.8153 3116.0023 Red. masses -- 1.0600 1.0572 1.1042 Frc consts -- 5.9304 6.0120 6.3169 IR Inten -- 4.9149 11.4690 0.0505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 2 6 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 -0.08 3 6 -0.01 0.01 0.00 0.04 -0.05 0.00 0.00 0.00 0.02 4 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.05 -0.06 -0.12 -0.22 0.31 0.58 0.04 -0.05 -0.09 6 1 0.05 -0.06 0.12 -0.22 0.31 -0.58 -0.04 0.05 -0.09 7 1 -0.18 0.35 0.56 -0.04 0.07 0.11 -0.16 0.30 0.45 8 1 -0.18 0.35 -0.56 -0.04 0.07 -0.11 0.16 -0.30 0.45 9 1 0.14 -0.02 0.00 0.07 -0.01 0.00 0.00 0.00 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.11 0.21 -0.33 11 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.11 -0.21 -0.33 25 26 27 A' A" A" Frequencies -- 3136.5980 3138.5979 3173.3679 Red. masses -- 1.1019 1.1045 1.1112 Frc consts -- 6.3873 6.4102 6.5932 IR Inten -- 16.3656 22.0873 4.0016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.00 0.00 0.00 0.08 0.00 0.00 0.01 2 6 0.00 0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.03 3 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.09 4 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 -0.03 -0.05 0.07 0.13 0.23 -0.31 -0.55 6 1 0.01 -0.01 0.03 0.05 -0.07 0.13 -0.23 0.31 -0.55 7 1 0.02 -0.05 -0.07 0.10 -0.20 -0.30 0.05 -0.10 -0.15 8 1 0.02 -0.05 0.07 -0.10 0.20 -0.30 -0.05 0.10 -0.15 9 1 0.82 -0.08 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 1 0.08 -0.20 0.32 -0.15 0.31 -0.46 -0.02 0.04 -0.05 11 1 0.08 -0.20 -0.32 0.15 -0.31 -0.46 0.02 -0.04 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 121.97311 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 70.785441102.814341139.95026 X 0.73977 -0.67286 0.00000 Y 0.67286 0.73977 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.22361 0.07854 0.07598 Rotational constants (GHZ): 25.49594 1.63649 1.58318 Zero-point vibrational energy 250083.9 (Joules/Mol) 59.77148 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.65 312.70 366.42 454.18 966.21 (Kelvin) 1083.76 1249.82 1322.79 1515.79 1536.96 1623.51 1793.34 1804.40 1906.60 1970.48 2040.12 2144.62 2157.91 2167.99 2180.16 4403.73 4433.57 4470.01 4483.23 4512.86 4515.74 4565.76 Zero-point correction= 0.095252 (Hartree/Particle) Thermal correction to Energy= 0.100676 Thermal correction to Enthalpy= 0.101621 Thermal correction to Gibbs Free Energy= 0.065674 Sum of electronic and zero-point Energies= -2692.580134 Sum of electronic and thermal Energies= -2692.574709 Sum of electronic and thermal Enthalpies= -2692.573765 Sum of electronic and thermal Free Energies= -2692.609711 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.175 17.627 75.656 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.310 Rotational 0.889 2.981 25.990 Vibrational 61.398 11.665 9.356 Vibration 1 0.609 1.932 3.089 Vibration 2 0.646 1.815 1.981 Vibration 3 0.665 1.755 1.698 Vibration 4 0.703 1.644 1.332 Q Log10(Q) Ln(Q) Total Bot 0.619569D-30 -30.207910 -69.556284 Total V=0 0.402567D+14 13.604838 31.326298 Vib (Bot) 0.109579D-42 -42.960274 -98.919687 Vib (Bot) 1 0.169293D+01 0.228639 0.526461 Vib (Bot) 2 0.911135D+00 -0.040417 -0.093064 Vib (Bot) 3 0.764643D+00 -0.116541 -0.268347 Vib (Bot) 4 0.597041D+00 -0.223996 -0.515769 Vib (V=0) 0.711991D+01 0.852475 1.962895 Vib (V=0) 1 0.226522D+01 0.355111 0.817673 Vib (V=0) 2 0.153931D+01 0.187326 0.431335 Vib (V=0) 3 0.141361D+01 0.150329 0.346145 Vib (V=0) 4 0.127875D+01 0.106787 0.245886 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.529482D+08 7.723851 17.784825 Rotational 0.106786D+06 5.028513 11.578578 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013430 0.000000000 0.000014846 2 6 0.000114165 0.000000000 0.000123910 3 6 -0.000044780 0.000000000 -0.000101056 4 35 0.000032053 0.000000000 -0.000075443 5 1 0.000043174 -0.000060209 -0.000006623 6 1 0.000043174 0.000060209 -0.000006623 7 1 -0.000026861 0.000040232 0.000018527 8 1 -0.000026861 -0.000040232 0.000018527 9 1 -0.000084239 0.000000000 0.000021848 10 1 -0.000018199 0.000039354 -0.000003956 11 1 -0.000018199 -0.000039354 -0.000003956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123910 RMS 0.000047839 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084225 RMS 0.000029816 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 --- 0.00221 0.00315 0.03672 0.03885 0.04120 Eigenvalues --- 0.04549 0.04570 0.05607 0.06783 0.10231 Eigenvalues --- 0.11778 0.12315 0.13431 0.14641 0.16250 Eigenvalues --- 0.16934 0.18611 0.23076 0.29798 0.31583 Eigenvalues --- 0.33808 0.34111 0.34166 0.34668 0.34723 Eigenvalues --- 0.34995 0.35212 Angle between quadratic step and forces= 44.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030212 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 5.42D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88630 0.00002 0.00000 0.00014 0.00014 2.88645 R2 2.05980 0.00005 0.00000 0.00014 0.00014 2.05994 R3 2.06317 0.00004 0.00000 0.00011 0.00011 2.06328 R4 2.06317 0.00004 0.00000 0.00011 0.00011 2.06328 R5 2.85994 -0.00005 0.00000 -0.00026 -0.00026 2.85969 R6 2.06276 0.00005 0.00000 0.00014 0.00014 2.06290 R7 2.06276 0.00005 0.00000 0.00014 0.00014 2.06290 R8 3.70441 -0.00006 0.00000 -0.00002 -0.00002 3.70439 R9 2.05415 0.00006 0.00000 0.00015 0.00015 2.05430 R10 2.05415 0.00006 0.00000 0.00015 0.00015 2.05430 A1 1.93334 -0.00001 0.00000 -0.00009 -0.00009 1.93325 A2 1.93963 -0.00001 0.00000 -0.00006 -0.00006 1.93957 A3 1.93963 -0.00001 0.00000 -0.00006 -0.00006 1.93957 A4 1.88285 0.00001 0.00000 0.00004 0.00004 1.88290 A5 1.88285 0.00001 0.00000 0.00004 0.00004 1.88290 A6 1.88323 0.00001 0.00000 0.00014 0.00014 1.88338 A7 1.92645 -0.00001 0.00000 0.00006 0.00006 1.92651 A8 1.92690 -0.00001 0.00000 -0.00023 -0.00023 1.92668 A9 1.92690 -0.00001 0.00000 -0.00023 -0.00023 1.92668 A10 1.90736 0.00002 0.00000 0.00021 0.00021 1.90757 A11 1.90736 0.00002 0.00000 0.00021 0.00021 1.90757 A12 1.86782 0.00000 0.00000 -0.00001 -0.00001 1.86781 A13 1.95155 -0.00008 0.00000 -0.00055 -0.00055 1.95100 A14 1.95689 0.00004 0.00000 0.00032 0.00032 1.95721 A15 1.95689 0.00004 0.00000 0.00032 0.00032 1.95721 A16 1.84006 0.00000 0.00000 -0.00024 -0.00024 1.83981 A17 1.84006 0.00000 0.00000 -0.00024 -0.00024 1.83981 A18 1.91131 0.00000 0.00000 0.00033 0.00033 1.91164 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.03091 0.00001 0.00000 0.00015 0.00015 -1.03076 D3 1.03091 -0.00001 0.00000 -0.00015 -0.00015 1.03076 D4 -1.04876 0.00000 0.00000 -0.00005 -0.00005 -1.04881 D5 1.06192 0.00001 0.00000 0.00010 0.00010 1.06202 D6 3.12374 -0.00001 0.00000 -0.00020 -0.00020 3.12355 D7 1.04876 0.00000 0.00000 0.00005 0.00005 1.04881 D8 -3.12374 0.00001 0.00000 0.00020 0.00020 -3.12355 D9 -1.06192 -0.00001 0.00000 -0.00010 -0.00010 -1.06202 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.07922 -0.00003 0.00000 -0.00046 -0.00046 -1.07968 D12 1.07922 0.00003 0.00000 0.00046 0.00046 1.07968 D13 1.01930 0.00001 0.00000 0.00011 0.00011 1.01940 D14 3.08167 -0.00002 0.00000 -0.00035 -0.00035 3.08132 D15 -1.04308 0.00004 0.00000 0.00057 0.00057 -1.04251 D16 -1.01930 -0.00001 0.00000 -0.00011 -0.00011 -1.01940 D17 1.04308 -0.00004 0.00000 -0.00057 -0.00057 1.04251 D18 -3.08167 0.00002 0.00000 0.00035 0.00035 -3.08132 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001138 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-1.174371D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5274 -DE/DX = 0.0 ! ! R2 R(1,9) 1.09 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5134 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.0916 -DE/DX = 0.0001 ! ! R7 R(2,8) 1.0916 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.9603 -DE/DX = -0.0001 ! ! R9 R(3,5) 1.087 -DE/DX = 0.0001 ! ! R10 R(3,6) 1.087 -DE/DX = 0.0001 ! ! A1 A(2,1,9) 110.7723 -DE/DX = 0.0 ! ! A2 A(2,1,10) 111.1327 -DE/DX = 0.0 ! ! A3 A(2,1,11) 111.1327 -DE/DX = 0.0 ! ! A4 A(9,1,10) 107.8794 -DE/DX = 0.0 ! ! A5 A(9,1,11) 107.8794 -DE/DX = 0.0 ! ! A6 A(10,1,11) 107.9014 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.3773 -DE/DX = 0.0 ! ! A8 A(1,2,7) 110.4034 -DE/DX = 0.0 ! ! A9 A(1,2,8) 110.4034 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.2837 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.2837 -DE/DX = 0.0 ! ! A12 A(7,2,8) 107.0184 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.8153 -DE/DX = -0.0001 ! ! A14 A(2,3,5) 112.1215 -DE/DX = 0.0 ! ! A15 A(2,3,6) 112.1215 -DE/DX = 0.0 ! ! A16 A(4,3,5) 105.4274 -DE/DX = 0.0 ! ! A17 A(4,3,6) 105.4274 -DE/DX = 0.0 ! ! A18 A(5,3,6) 109.5102 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -59.0668 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 59.0668 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -60.0895 -DE/DX = 0.0 ! ! D5 D(10,1,2,7) 60.8437 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) 178.9774 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 60.0895 -DE/DX = 0.0 ! ! D8 D(11,1,2,7) -178.9774 -DE/DX = 0.0 ! ! D9 D(11,1,2,8) -60.8437 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -61.8346 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 61.8346 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 58.4014 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 176.5668 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -59.764 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -58.4014 -DE/DX = 0.0 ! ! D17 D(8,2,3,5) 59.764 -DE/DX = 0.0 ! ! 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25,-0.00440478,0.01013802,0.00353860,-0.00670254,0.00905548,0.00347325 ,-0.04757469,0.08342680,0.08919022\\0.00001343,0.,-0.00001485,-0.00011 417,0.,-0.00012391,0.00004478,0.,0.00010106,-0.00003205,0.,0.00007544, -0.00004317,0.00006021,0.00000662,-0.00004317,-0.00006021,0.00000662,0 .00002686,-0.00004023,-0.00001853,0.00002686,0.00004023,-0.00001853,0. 00008424,0.,-0.00002185,0.00001820,-0.00003935,0.00000396,0.00001820,0 .00003935,0.00000396\\\@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 9 minutes 13.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 26 10:22:52 2017.