Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402271/Gau-20469.inp" -scrdir="/scratch/webmo-13362/402271/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20470. 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 27-Aug-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- C4H8Br(+1) 2-bromo-butane 2-cation C1 ------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 4 A6 5 D5 0 H 3 B8 4 A7 5 D6 0 Br 2 B9 1 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.47535 B2 1.46879 B3 1.5266 B4 1.09316 B5 1.09695 B6 1.09759 B7 1.11325 B8 1.11882 B9 1.8228 B10 1.13145 B11 1.12619 B12 1.10618 A1 121.92202 A2 120.04562 A3 108.9673 A4 111.50946 A5 111.4686 A6 112.61372 A7 111.84765 A8 117.95036 A9 108.02526 A10 111.05991 A11 111.4281 D1 -174.08475 D2 179.7943 D3 -61.15342 D4 60.50871 D5 54.70292 D6 -58.75399 D7 -179.36247 D8 109.92823 D9 -135.24026 D10 -10.19631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4754 estimate D2E/DX2 ! ! R2 R(1,11) 1.1314 estimate D2E/DX2 ! ! R3 R(1,12) 1.1262 estimate D2E/DX2 ! ! R4 R(1,13) 1.1062 estimate D2E/DX2 ! ! R5 R(2,3) 1.4688 estimate D2E/DX2 ! ! R6 R(2,10) 1.8228 estimate D2E/DX2 ! ! R7 R(3,4) 1.5266 estimate D2E/DX2 ! ! R8 R(3,8) 1.1132 estimate D2E/DX2 ! ! R9 R(3,9) 1.1188 estimate D2E/DX2 ! ! R10 R(4,5) 1.0932 estimate D2E/DX2 ! ! R11 R(4,6) 1.0969 estimate D2E/DX2 ! ! R12 R(4,7) 1.0976 estimate D2E/DX2 ! ! A1 A(2,1,11) 108.0253 estimate D2E/DX2 ! ! A2 A(2,1,12) 111.0599 estimate D2E/DX2 ! ! A3 A(2,1,13) 111.4281 estimate D2E/DX2 ! ! A4 A(11,1,12) 105.1574 estimate D2E/DX2 ! ! A5 A(11,1,13) 109.3424 estimate D2E/DX2 ! ! A6 A(12,1,13) 111.5634 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.922 estimate D2E/DX2 ! ! A8 A(1,2,10) 117.9504 estimate D2E/DX2 ! ! A9 A(3,2,10) 120.1245 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0456 estimate D2E/DX2 ! ! A11 A(2,3,8) 105.477 estimate D2E/DX2 ! ! A12 A(2,3,9) 103.4679 estimate D2E/DX2 ! ! A13 A(4,3,8) 112.6137 estimate D2E/DX2 ! ! A14 A(4,3,9) 111.8476 estimate D2E/DX2 ! ! A15 A(8,3,9) 101.4183 estimate D2E/DX2 ! ! A16 A(3,4,5) 108.9673 estimate D2E/DX2 ! ! A17 A(3,4,6) 111.5095 estimate D2E/DX2 ! ! A18 A(3,4,7) 111.4686 estimate D2E/DX2 ! ! A19 A(5,4,6) 107.9439 estimate D2E/DX2 ! ! A20 A(5,4,7) 108.1527 estimate D2E/DX2 ! ! A21 A(6,4,7) 108.6797 estimate D2E/DX2 ! ! D1 D(11,1,2,3) 109.9282 estimate D2E/DX2 ! ! D2 D(11,1,2,10) -69.4342 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -135.2403 estimate D2E/DX2 ! ! D4 D(12,1,2,10) 45.3973 estimate D2E/DX2 ! ! D5 D(13,1,2,3) -10.1963 estimate D2E/DX2 ! ! D6 D(13,1,2,10) 170.4412 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -174.0847 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -45.6899 estimate D2E/DX2 ! ! D9 D(1,2,3,9) 60.4235 estimate D2E/DX2 ! ! D10 D(10,2,3,4) 5.2641 estimate D2E/DX2 ! ! D11 D(10,2,3,8) 133.659 estimate D2E/DX2 ! ! D12 D(10,2,3,9) -120.2276 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 179.7943 estimate D2E/DX2 ! ! D14 D(2,3,4,6) -61.1534 estimate D2E/DX2 ! ! D15 D(2,3,4,7) 60.5087 estimate D2E/DX2 ! ! D16 D(8,3,4,5) 54.7029 estimate D2E/DX2 ! ! D17 D(8,3,4,6) 173.7552 estimate D2E/DX2 ! ! D18 D(8,3,4,7) -64.5827 estimate D2E/DX2 ! ! D19 D(9,3,4,5) -58.754 estimate D2E/DX2 ! ! D20 D(9,3,4,6) 60.2983 estimate D2E/DX2 ! ! D21 D(9,3,4,7) -178.0396 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.475352 3 6 0 1.246660 0.000000 2.251995 4 6 0 1.200394 -0.136187 3.771806 5 1 0 2.221621 -0.118232 4.161400 6 1 0 0.648068 0.691685 4.233175 7 1 0 0.734804 -1.082323 4.076354 8 1 0 1.895088 -0.767719 1.772966 9 1 0 1.751797 0.946276 1.933948 10 35 0 -1.610080 -0.017916 2.329712 11 1 0 -0.366719 -1.011492 -0.350111 12 1 0 -0.746252 0.740019 -0.404688 13 1 0 1.013459 0.182283 -0.404126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475352 0.000000 3 C 2.574032 1.468787 0.000000 4 C 3.960558 2.594840 1.526602 0.000000 5 H 4.718774 3.487755 2.147174 1.093165 0.000000 6 H 4.337994 2.916163 2.182158 1.096949 1.771209 7 H 4.281124 2.911455 2.182133 1.097587 1.774071 8 H 2.706318 2.066234 1.113247 2.208346 2.496613 9 H 2.775678 2.043170 1.118819 2.203064 2.513056 10 Br 2.832002 1.822803 2.857854 3.161075 4.248186 11 H 1.131449 2.118942 3.224448 4.495799 5.277419 12 H 1.126185 2.153850 3.402542 4.690445 5.513078 13 H 1.106184 2.143074 2.672562 4.192228 4.732230 6 7 8 9 10 6 H 0.000000 7 H 1.783037 0.000000 8 H 3.120504 2.598236 0.000000 9 H 2.563099 3.120799 1.727491 0.000000 10 Br 3.037424 3.111624 3.627447 3.519732 0.000000 11 H 4.993708 4.562013 3.111696 3.679388 3.116824 12 H 4.843164 5.059070 3.740605 3.428121 2.966076 13 H 4.679483 4.663859 2.533674 2.568155 3.794325 11 12 13 11 H 0.000000 12 H 1.792991 0.000000 13 H 1.825625 1.845983 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040992 2.174304 0.024704 2 6 0 -0.335111 0.748277 -0.016010 3 6 0 -1.738361 0.315879 -0.051467 4 6 0 -2.083509 -1.168175 0.043240 5 1 0 -3.169821 -1.283592 0.003053 6 1 0 -1.652303 -1.735418 -0.790783 7 1 0 -1.727969 -1.603938 0.985789 8 1 0 -2.256898 0.926159 0.721836 9 1 0 -2.128691 0.774790 -0.994228 10 35 0 1.003388 -0.489008 -0.003567 11 1 0 0.466661 2.394999 1.049534 12 1 0 0.878890 2.392561 -0.695424 13 1 0 -0.832527 2.828001 -0.157747 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8567779 2.5273274 1.5726036 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 331.7325003707 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 7.45D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17180670. 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) = -2728.64726388 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0064 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.15537 -62.11703 -56.63775 -56.63476 -56.63326 Alpha occ. eigenvalues -- -10.54208 -10.41561 -10.41190 -10.35372 -8.82873 Alpha occ. eigenvalues -- -6.78190 -6.77292 -6.76699 -2.89846 -2.89658 Alpha occ. eigenvalues -- -2.89191 -2.88468 -2.88415 -1.09088 -0.98449 Alpha occ. eigenvalues -- -0.94664 -0.84431 -0.75821 -0.67135 -0.67057 Alpha occ. eigenvalues -- -0.66149 -0.61625 -0.59443 -0.56365 -0.54555 Alpha occ. eigenvalues -- -0.54191 -0.53351 -0.50456 Alpha virt. eigenvalues -- -0.32750 -0.19001 -0.09375 -0.05675 -0.05439 Alpha virt. eigenvalues -- -0.04609 -0.01849 -0.01828 0.00802 0.01978 Alpha virt. eigenvalues -- 0.03165 0.05288 0.08305 0.09474 0.21235 Alpha virt. eigenvalues -- 0.22826 0.23652 0.24803 0.25872 0.29195 Alpha virt. eigenvalues -- 0.29967 0.30900 0.37873 0.38649 0.41995 Alpha virt. eigenvalues -- 0.43924 0.47078 0.49731 0.50865 0.56902 Alpha virt. eigenvalues -- 0.58553 0.60968 0.64312 0.67497 0.67973 Alpha virt. eigenvalues -- 0.70758 0.71876 0.73355 0.75589 0.75920 Alpha virt. eigenvalues -- 0.76963 0.78654 0.82087 1.00496 1.14802 Alpha virt. eigenvalues -- 1.16736 1.34903 1.36342 1.39199 1.44774 Alpha virt. eigenvalues -- 1.60948 1.63961 1.67728 1.72190 1.74590 Alpha virt. eigenvalues -- 1.77642 1.92250 1.95565 1.97770 2.01789 Alpha virt. eigenvalues -- 2.07118 2.13006 2.16560 2.18004 2.37319 Alpha virt. eigenvalues -- 2.47911 2.51814 3.82619 4.00302 4.08637 Alpha virt. eigenvalues -- 4.25768 8.38761 73.02766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.255346 0.336671 -0.057005 0.003780 -0.000085 -0.000007 2 C 0.336671 4.906380 0.346335 -0.044682 0.004774 -0.007121 3 C -0.057005 0.346335 5.191277 0.350016 -0.023552 -0.031315 4 C 0.003780 -0.044682 0.350016 5.074387 0.374367 0.381583 5 H -0.000085 0.004774 -0.023552 0.374367 0.475352 -0.022075 6 H -0.000007 -0.007121 -0.031315 0.381583 -0.022075 0.499723 7 H -0.000023 -0.006523 -0.033202 0.383273 -0.021914 -0.025684 8 H -0.001578 -0.036053 0.357933 -0.027273 -0.002506 0.003304 9 H -0.002890 -0.028692 0.347364 -0.026090 -0.002536 -0.002678 10 Br -0.072734 0.390642 -0.072161 -0.001321 0.000467 0.003304 11 H 0.345725 -0.018640 0.000334 -0.000109 0.000002 -0.000004 12 H 0.356113 -0.022998 0.002214 -0.000082 0.000001 0.000010 13 H 0.367968 -0.034903 0.000207 0.000168 -0.000009 0.000000 7 8 9 10 11 12 1 C -0.000023 -0.001578 -0.002890 -0.072734 0.345725 0.356113 2 C -0.006523 -0.036053 -0.028692 0.390642 -0.018640 -0.022998 3 C -0.033202 0.357933 0.347364 -0.072161 0.000334 0.002214 4 C 0.383273 -0.027273 -0.026090 -0.001321 -0.000109 -0.000082 5 H -0.021914 -0.002506 -0.002536 0.000467 0.000002 0.000001 6 H -0.025684 0.003304 -0.002678 0.003304 -0.000004 0.000010 7 H 0.499005 -0.002230 0.003300 0.002563 0.000022 -0.000003 8 H -0.002230 0.464879 -0.020541 0.002493 -0.000677 0.000239 9 H 0.003300 -0.020541 0.463800 0.001432 0.000346 -0.000554 10 Br 0.002563 0.002493 0.001432 34.508014 -0.002691 -0.002099 11 H 0.000022 -0.000677 0.000346 -0.002691 0.435083 -0.014726 12 H -0.000003 0.000239 -0.000554 -0.002099 -0.014726 0.435669 13 H 0.000001 0.001272 0.001195 0.003834 -0.016430 -0.017475 13 1 C 0.367968 2 C -0.034903 3 C 0.000207 4 C 0.000168 5 H -0.000009 6 H 0.000000 7 H 0.000001 8 H 0.001272 9 H 0.001195 10 Br 0.003834 11 H -0.016430 12 H -0.017475 13 H 0.452319 Mulliken charges: 1 1 C -0.531282 2 C 0.214810 3 C -0.378443 4 C -0.468016 5 H 0.217714 6 H 0.200959 7 H 0.201416 8 H 0.260737 9 H 0.266541 10 Br 0.238255 11 H 0.271765 12 H 0.263691 13 H 0.241853 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.246026 2 C 0.214810 3 C 0.148835 4 C 0.152073 10 Br 0.238255 Electronic spatial extent (au): = 748.9765 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1592 Y= 3.0948 Z= 0.0215 Tot= 3.7736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2420 YY= -29.9959 ZZ= -39.5989 XY= -1.2510 XZ= 0.2820 YZ= 0.2650 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0369 YY= 3.2830 ZZ= -6.3199 XY= -1.2510 XZ= 0.2820 YZ= 0.2650 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.3287 YYY= 4.9835 ZZZ= 0.5274 XYY= 9.0859 XXY= -6.7761 XXZ= -0.9814 XZZ= 9.2790 YZZ= -2.3928 YYZ= 0.7789 XYZ= 0.3068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -407.4846 YYYY= -321.4051 ZZZZ= -57.6775 XXXY= -17.5716 XXXZ= 0.3629 YYYX= -16.0120 YYYZ= 2.0317 ZZZX= 1.2364 ZZZY= 1.6629 XXYY= -120.8825 XXZZ= -83.6681 YYZZ= -64.8025 XXYZ= -1.4308 YYXZ= 0.2286 ZZXY= -4.7998 N-N= 3.317325003707D+02 E-N=-7.144386475862D+03 KE= 2.711228081397D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.008558861 -0.000517725 -0.010653478 2 6 -0.000173080 -0.000959699 -0.001398204 3 6 0.003382965 0.000935872 -0.001913094 4 6 -0.000884522 0.000339915 0.000350390 5 1 -0.000473235 -0.000143085 0.000008470 6 1 0.000934592 -0.001634056 -0.000859359 7 1 0.001021873 0.001961954 -0.000876671 8 1 -0.002243792 0.002454681 0.001657980 9 1 -0.001906073 -0.003643605 0.001725261 10 35 -0.000368413 0.000115184 0.000383461 11 1 0.005869525 0.014354031 0.004516630 12 1 0.012187175 -0.011439268 0.005459209 13 1 -0.008788154 -0.001824198 0.001599406 ------------------------------------------------------------------- Cartesian Forces: Max 0.014354031 RMS 0.004815303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017553963 RMS 0.003617637 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00414 0.01092 0.01137 0.01179 0.03389 Eigenvalues --- 0.05041 0.05456 0.05775 0.07237 0.07882 Eigenvalues --- 0.11008 0.13727 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21845 0.22608 Eigenvalues --- 0.24999 0.25000 0.29739 0.30431 0.30945 Eigenvalues --- 0.31684 0.32259 0.33007 0.33950 0.34022 Eigenvalues --- 0.34449 0.35107 0.35886 RFO step: Lambda=-2.30087957D-03 EMin= 4.14051040D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01257825 RMS(Int)= 0.00006206 Iteration 2 RMS(Cart)= 0.00007372 RMS(Int)= 0.00001155 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78801 -0.00093 0.00000 -0.00262 -0.00262 2.78539 R2 2.13813 -0.01613 0.00000 -0.05261 -0.05261 2.08552 R3 2.12818 -0.01755 0.00000 -0.05631 -0.05631 2.07187 R4 2.09039 -0.00894 0.00000 -0.02690 -0.02690 2.06349 R5 2.77561 -0.00009 0.00000 -0.00024 -0.00024 2.77536 R6 3.44460 0.00050 0.00000 0.00221 0.00221 3.44681 R7 2.88486 -0.00144 0.00000 -0.00480 -0.00480 2.88006 R8 2.10373 -0.00371 0.00000 -0.01143 -0.01143 2.09231 R9 2.11426 -0.00443 0.00000 -0.01389 -0.01389 2.10037 R10 2.06578 -0.00044 0.00000 -0.00127 -0.00127 2.06451 R11 2.07293 -0.00207 0.00000 -0.00603 -0.00603 2.06690 R12 2.07414 -0.00237 0.00000 -0.00694 -0.00694 2.06720 A1 1.88540 0.00014 0.00000 0.00028 0.00028 1.88567 A2 1.93836 0.00090 0.00000 0.00643 0.00639 1.94475 A3 1.94479 0.00214 0.00000 0.01292 0.01289 1.95768 A4 1.83534 -0.00033 0.00000 -0.00133 -0.00134 1.83400 A5 1.90838 -0.00146 0.00000 -0.01077 -0.01077 1.89761 A6 1.94715 -0.00155 0.00000 -0.00854 -0.00859 1.93856 A7 2.12794 -0.00025 0.00000 -0.00095 -0.00096 2.12698 A8 2.05862 0.00042 0.00000 0.00168 0.00166 2.06028 A9 2.09657 -0.00017 0.00000 -0.00063 -0.00064 2.09593 A10 2.09519 0.00053 0.00000 0.00245 0.00245 2.09764 A11 1.84092 -0.00022 0.00000 -0.00052 -0.00052 1.84040 A12 1.80585 0.00015 0.00000 0.00182 0.00183 1.80768 A13 1.96548 -0.00013 0.00000 -0.00073 -0.00073 1.96475 A14 1.95211 -0.00056 0.00000 -0.00419 -0.00419 1.94792 A15 1.77008 0.00022 0.00000 0.00129 0.00129 1.77137 A16 1.90184 0.00034 0.00000 0.00256 0.00256 1.90440 A17 1.94621 0.00007 0.00000 0.00068 0.00067 1.94688 A18 1.94549 -0.00043 0.00000 -0.00334 -0.00334 1.94216 A19 1.88398 -0.00005 0.00000 0.00108 0.00108 1.88505 A20 1.88762 -0.00003 0.00000 -0.00072 -0.00071 1.88691 A21 1.89682 0.00010 0.00000 -0.00018 -0.00018 1.89664 D1 1.91861 -0.00011 0.00000 0.00407 0.00407 1.92268 D2 -1.21186 -0.00024 0.00000 -0.00594 -0.00595 -1.21781 D3 -2.36039 0.00006 0.00000 0.00609 0.00607 -2.35432 D4 0.79233 -0.00007 0.00000 -0.00393 -0.00395 0.78838 D5 -0.17796 0.00031 0.00000 0.00937 0.00939 -0.16857 D6 2.97476 0.00017 0.00000 -0.00065 -0.00063 2.97413 D7 -3.03835 -0.00016 0.00000 -0.00557 -0.00557 -3.04392 D8 -0.79744 -0.00012 0.00000 -0.00511 -0.00511 -0.80255 D9 1.05459 0.00009 0.00000 -0.00323 -0.00323 1.05136 D10 0.09188 -0.00002 0.00000 0.00467 0.00467 0.09655 D11 2.33279 0.00002 0.00000 0.00513 0.00513 2.33792 D12 -2.09837 0.00023 0.00000 0.00701 0.00701 -2.09136 D13 3.13800 -0.00012 0.00000 0.00030 0.00030 3.13831 D14 -1.06733 0.00008 0.00000 0.00370 0.00370 -1.06363 D15 1.05608 -0.00004 0.00000 0.00159 0.00159 1.05767 D16 0.95475 -0.00014 0.00000 -0.00044 -0.00044 0.95431 D17 3.03260 0.00006 0.00000 0.00296 0.00296 3.03556 D18 -1.12718 -0.00006 0.00000 0.00085 0.00085 -1.12633 D19 -1.02545 0.00002 0.00000 0.00104 0.00103 -1.02442 D20 1.05240 0.00022 0.00000 0.00443 0.00443 1.05684 D21 -3.10738 0.00010 0.00000 0.00233 0.00232 -3.10505 Item Value Threshold Converged? Maximum Force 0.017554 0.000450 NO RMS Force 0.003618 0.000300 NO Maximum Displacement 0.050545 0.001800 NO RMS Displacement 0.012571 0.001200 NO Predicted change in Energy=-1.159628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000685 0.000718 0.000816 2 6 0 -0.002358 -0.004155 1.474774 3 6 0 1.244050 -0.001352 2.251575 4 6 0 1.201496 -0.135017 3.769166 5 1 0 2.221940 -0.114826 4.158819 6 1 0 0.647453 0.688019 4.229551 7 1 0 0.740597 -1.079851 4.071681 8 1 0 1.889850 -0.764471 1.775669 9 1 0 1.745033 0.939775 1.937478 10 35 0 -1.613098 -0.015694 2.330495 11 1 0 -0.357730 -0.984745 -0.344635 12 1 0 -0.723663 0.721971 -0.398135 13 1 0 0.995956 0.176022 -0.409471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473967 0.000000 3 C 2.572019 1.468659 0.000000 4 C 3.957793 2.594344 1.524060 0.000000 5 H 4.716184 3.487670 2.146328 1.092494 0.000000 6 H 4.332974 2.913787 2.177969 1.093758 1.768778 7 H 4.276572 2.907410 2.174721 1.093917 1.770097 8 H 2.703652 2.061327 1.107201 2.200926 2.492333 9 H 2.771285 2.039233 1.111468 2.192189 2.504791 10 Br 2.833293 1.823972 2.858273 3.163218 4.249719 11 H 1.103610 2.097164 3.205163 4.480690 5.262372 12 H 1.096388 2.134322 3.378765 4.669804 5.490231 13 H 1.091952 2.139970 2.678465 4.195235 4.738871 6 7 8 9 10 6 H 0.000000 7 H 1.777347 0.000000 8 H 3.110436 2.586874 0.000000 9 H 2.553754 3.105254 1.718025 0.000000 10 Br 3.035080 3.115131 3.624795 3.513463 0.000000 11 H 4.973099 4.551837 3.097713 3.651498 3.109876 12 H 4.826654 5.036852 3.710173 3.405435 2.963219 13 H 4.680183 4.660810 2.541340 2.579264 3.788315 11 12 13 11 H 0.000000 12 H 1.746324 0.000000 13 H 1.784391 1.804239 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030273 2.174167 0.022982 2 6 0 -0.337755 0.747312 -0.011919 3 6 0 -1.738835 0.308676 -0.051077 4 6 0 -2.080646 -1.173635 0.042084 5 1 0 -3.165628 -1.293977 -0.001213 6 1 0 -1.644419 -1.739313 -0.786179 7 1 0 -1.728092 -1.603878 0.984024 8 1 0 -2.258858 0.913796 0.716582 9 1 0 -2.127352 0.760106 -0.989494 10 35 0 1.006479 -0.485507 -0.003604 11 1 0 0.444010 2.396094 1.021743 12 1 0 0.843559 2.395286 -0.678259 13 1 0 -0.828202 2.825507 -0.153472 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8649410 2.5262996 1.5724344 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 332.0803295182 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 7.45D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/402271/Gau-20470.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000109 0.000087 -0.002018 Ang= 0.23 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17180683. 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) = -2728.64841259 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001204955 -0.000558492 -0.000007342 2 6 0.000153224 0.000780938 0.000343361 3 6 0.000311101 -0.000080021 -0.000303664 4 6 -0.000144488 0.000028845 0.000010006 5 1 -0.000001073 -0.000020970 -0.000006676 6 1 -0.000012959 -0.000008823 0.000060927 7 1 0.000013426 -0.000105073 0.000159526 8 1 -0.000078429 -0.000036029 0.000055698 9 1 -0.000187865 -0.000071220 0.000019831 10 35 0.000360195 -0.000160168 -0.000317643 11 1 0.000321865 -0.000342891 -0.000033853 12 1 -0.000054617 0.000534215 -0.000004347 13 1 0.000524576 0.000039688 0.000024176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001204955 RMS 0.000314972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473684 RMS 0.000173106 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.15D-03 DEPred=-1.16D-03 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 8.93D-02 DXNew= 5.0454D-01 2.6779D-01 Trust test= 9.91D-01 RLast= 8.93D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00414 0.01092 0.01142 0.01179 0.03380 Eigenvalues --- 0.05053 0.05471 0.05763 0.07134 0.07819 Eigenvalues --- 0.11022 0.13741 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16106 0.21854 0.22606 Eigenvalues --- 0.24993 0.25000 0.29723 0.30481 0.31275 Eigenvalues --- 0.31655 0.32239 0.33422 0.33990 0.34037 Eigenvalues --- 0.34449 0.35108 0.35888 RFO step: Lambda=-1.57531027D-05 EMin= 4.14028393D-03 Quartic linear search produced a step of -0.02367. Iteration 1 RMS(Cart)= 0.00299341 RMS(Int)= 0.00001168 Iteration 2 RMS(Cart)= 0.00001557 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78539 0.00002 0.00006 -0.00004 0.00002 2.78542 R2 2.08552 0.00021 0.00125 -0.00104 0.00021 2.08573 R3 2.07187 0.00039 0.00133 -0.00062 0.00072 2.07259 R4 2.06349 0.00047 0.00064 0.00052 0.00116 2.06465 R5 2.77536 -0.00008 0.00001 -0.00023 -0.00023 2.77514 R6 3.44681 -0.00047 -0.00005 -0.00194 -0.00199 3.44482 R7 2.88006 0.00023 0.00011 0.00061 0.00072 2.88078 R8 2.09231 -0.00004 0.00027 -0.00050 -0.00023 2.09207 R9 2.10037 -0.00015 0.00033 -0.00092 -0.00059 2.09978 R10 2.06451 0.00000 0.00003 -0.00005 -0.00002 2.06450 R11 2.06690 0.00003 0.00014 -0.00012 0.00002 2.06692 R12 2.06720 0.00013 0.00016 0.00014 0.00030 2.06751 A1 1.88567 0.00008 -0.00001 0.00101 0.00100 1.88667 A2 1.94475 -0.00007 -0.00015 0.00020 0.00004 1.94480 A3 1.95768 -0.00040 -0.00031 -0.00297 -0.00328 1.95440 A4 1.83400 0.00037 0.00003 0.00426 0.00429 1.83830 A5 1.89761 -0.00004 0.00025 -0.00153 -0.00128 1.89633 A6 1.93856 0.00011 0.00020 -0.00049 -0.00028 1.93827 A7 2.12698 0.00024 0.00002 0.00088 0.00088 2.12785 A8 2.06028 -0.00031 -0.00004 -0.00114 -0.00121 2.05907 A9 2.09593 0.00007 0.00002 0.00025 0.00023 2.09616 A10 2.09764 -0.00004 -0.00006 -0.00036 -0.00042 2.09722 A11 1.84040 0.00004 0.00001 0.00003 0.00005 1.84044 A12 1.80768 -0.00007 -0.00004 -0.00081 -0.00085 1.80683 A13 1.96475 -0.00003 0.00002 -0.00013 -0.00011 1.96464 A14 1.94792 0.00007 0.00010 0.00035 0.00045 1.94836 A15 1.77137 0.00005 -0.00003 0.00112 0.00109 1.77245 A16 1.90440 -0.00006 -0.00006 -0.00049 -0.00055 1.90385 A17 1.94688 0.00006 -0.00002 0.00050 0.00048 1.94736 A18 1.94216 0.00018 0.00008 0.00107 0.00115 1.94331 A19 1.88505 -0.00001 -0.00003 -0.00019 -0.00021 1.88484 A20 1.88691 -0.00008 0.00002 -0.00077 -0.00075 1.88615 A21 1.89664 -0.00009 0.00000 -0.00020 -0.00019 1.89644 D1 1.92268 -0.00033 -0.00010 -0.01091 -0.01100 1.91168 D2 -1.21781 -0.00015 0.00014 0.00342 0.00355 -1.21425 D3 -2.35432 0.00013 -0.00014 -0.00509 -0.00523 -2.35954 D4 0.78838 0.00030 0.00009 0.00924 0.00933 0.79771 D5 -0.16857 -0.00009 -0.00022 -0.00786 -0.00808 -0.17665 D6 2.97413 0.00008 0.00001 0.00647 0.00648 2.98061 D7 -3.04392 0.00012 0.00013 0.00823 0.00837 -3.03555 D8 -0.80255 0.00007 0.00012 0.00779 0.00792 -0.79463 D9 1.05136 0.00011 0.00008 0.00873 0.00881 1.06017 D10 0.09655 -0.00006 -0.00011 -0.00638 -0.00650 0.09005 D11 2.33792 -0.00011 -0.00012 -0.00682 -0.00695 2.33097 D12 -2.09136 -0.00007 -0.00017 -0.00589 -0.00605 -2.09741 D13 3.13831 0.00002 -0.00001 0.00229 0.00228 3.14059 D14 -1.06363 0.00000 -0.00009 0.00205 0.00196 -1.06167 D15 1.05767 0.00005 -0.00004 0.00290 0.00286 1.06053 D16 0.95431 0.00004 0.00001 0.00269 0.00270 0.95701 D17 3.03556 0.00002 -0.00007 0.00245 0.00238 3.03794 D18 -1.12633 0.00007 -0.00002 0.00330 0.00328 -1.12305 D19 -1.02442 -0.00005 -0.00002 0.00117 0.00114 -1.02327 D20 1.05684 -0.00007 -0.00010 0.00093 0.00082 1.05766 D21 -3.10505 -0.00002 -0.00006 0.00178 0.00172 -3.10333 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.013432 0.001800 NO RMS Displacement 0.002994 0.001200 NO Predicted change in Energy=-8.807657D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002147 0.000280 0.000733 2 6 0 -0.002174 0.002953 1.474710 3 6 0 1.244324 0.000796 2.251139 4 6 0 1.201129 -0.135833 3.768832 5 1 0 2.221643 -0.116857 4.158336 6 1 0 0.647692 0.686560 4.231115 7 1 0 0.740269 -1.081115 4.070584 8 1 0 1.887696 -0.763383 1.773937 9 1 0 1.746725 0.941334 1.938650 10 35 0 -1.611959 -0.016109 2.329852 11 1 0 -0.355705 -0.988081 -0.340349 12 1 0 -0.724413 0.721120 -0.401284 13 1 0 0.995761 0.174729 -0.408471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473980 0.000000 3 C 2.572551 1.468538 0.000000 4 C 3.957900 2.594262 1.524442 0.000000 5 H 4.716421 3.487344 2.146252 1.092485 0.000000 6 H 4.334674 2.913316 2.178657 1.093768 1.768643 7 H 4.276013 2.909466 2.176002 1.094077 1.769736 8 H 2.701656 2.061169 1.107077 2.201090 2.492965 9 H 2.774826 2.038246 1.111155 2.192607 2.504460 10 Br 2.831353 1.822920 2.857417 3.162034 4.248531 11 H 1.103720 2.097992 3.202153 4.476095 5.257368 12 H 1.096767 2.134653 3.380849 4.672467 5.492867 13 H 1.092565 2.138165 2.676856 4.193862 4.737461 6 7 8 9 10 6 H 0.000000 7 H 1.777362 0.000000 8 H 3.110895 2.586915 0.000000 9 H 2.555030 3.106187 1.718448 0.000000 10 Br 3.035550 3.114059 3.621470 3.514327 0.000000 11 H 4.970866 4.546003 3.090881 3.651943 3.106908 12 H 4.831458 5.038943 3.709239 3.410324 2.964852 13 H 4.680692 4.658793 2.537422 2.580815 3.786163 11 12 13 11 H 0.000000 12 H 1.749579 0.000000 13 H 1.784160 1.804881 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035722 2.173289 0.025040 2 6 0 -0.336178 0.747650 -0.018095 3 6 0 -1.738094 0.311661 -0.052014 4 6 0 -2.081825 -1.170455 0.043404 5 1 0 -3.167077 -1.288815 0.001659 6 1 0 -1.647935 -1.738096 -0.784758 7 1 0 -1.729499 -1.601088 0.985437 8 1 0 -2.254157 0.917834 0.717306 9 1 0 -2.127987 0.763065 -0.989502 10 35 0 1.005065 -0.486809 -0.003453 11 1 0 0.445672 2.390540 1.026508 12 1 0 0.849196 2.396571 -0.675890 13 1 0 -0.823236 2.825425 -0.149915 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8660797 2.5284472 1.5735814 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 332.1717452781 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 7.45D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/402271/Gau-20470.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000060 -0.000025 0.000855 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=17180711. 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) = -2728.64841622 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000306214 0.000278885 -0.000193778 2 6 0.000027501 -0.001010342 0.000219623 3 6 0.000071254 0.000290999 -0.000068623 4 6 -0.000030229 0.000051637 -0.000013029 5 1 0.000022507 0.000009470 0.000005211 6 1 -0.000009345 0.000003794 0.000016688 7 1 -0.000000818 -0.000026848 -0.000018419 8 1 -0.000062422 -0.000014728 -0.000017380 9 1 0.000087422 0.000050122 0.000078225 10 35 -0.000100633 0.000264454 0.000015956 11 1 0.000145411 -0.000113253 0.000093283 12 1 0.000037460 0.000147208 -0.000040122 13 1 0.000118105 0.000068605 -0.000077635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001010342 RMS 0.000200781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225695 RMS 0.000086334 Search for a local minimum. Step number 3 out of a maximum of 64 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= -3.63D-06 DEPred=-8.81D-06 R= 4.12D-01 Trust test= 4.12D-01 RLast= 2.80D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00408 0.01072 0.01177 0.02500 0.03410 Eigenvalues --- 0.04915 0.05421 0.05754 0.06111 0.07246 Eigenvalues --- 0.11048 0.13901 0.15704 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16477 0.21842 0.22566 Eigenvalues --- 0.24669 0.25081 0.29667 0.30484 0.31237 Eigenvalues --- 0.31592 0.32206 0.32876 0.33946 0.34025 Eigenvalues --- 0.34452 0.35324 0.35956 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.64523204D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64390 0.35610 Iteration 1 RMS(Cart)= 0.00209801 RMS(Int)= 0.00000440 Iteration 2 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78542 0.00021 -0.00001 0.00040 0.00040 2.78581 R2 2.08573 0.00003 -0.00007 0.00020 0.00013 2.08586 R3 2.07259 0.00009 -0.00025 0.00066 0.00040 2.07299 R4 2.06465 0.00015 -0.00041 0.00105 0.00063 2.06528 R5 2.77514 0.00006 0.00008 -0.00004 0.00004 2.77518 R6 3.44482 0.00009 0.00071 -0.00104 -0.00034 3.44448 R7 2.88078 -0.00002 -0.00026 0.00044 0.00019 2.88096 R8 2.09207 -0.00002 0.00008 -0.00019 -0.00010 2.09197 R9 2.09978 0.00006 0.00021 -0.00027 -0.00006 2.09972 R10 2.06450 0.00002 0.00001 0.00003 0.00004 2.06454 R11 2.06692 0.00001 -0.00001 0.00004 0.00003 2.06696 R12 2.06751 0.00002 -0.00011 0.00023 0.00012 2.06763 A1 1.88667 -0.00015 -0.00036 0.00013 -0.00022 1.88645 A2 1.94480 0.00005 -0.00002 0.00033 0.00031 1.94511 A3 1.95440 0.00001 0.00117 -0.00230 -0.00113 1.95327 A4 1.83830 0.00016 -0.00153 0.00384 0.00232 1.84061 A5 1.89633 0.00000 0.00045 -0.00106 -0.00060 1.89573 A6 1.93827 -0.00007 0.00010 -0.00058 -0.00048 1.93779 A7 2.12785 -0.00004 -0.00031 0.00051 0.00019 2.12805 A8 2.05907 -0.00003 0.00043 -0.00084 -0.00040 2.05867 A9 2.09616 0.00008 -0.00008 0.00038 0.00030 2.09645 A10 2.09722 -0.00003 0.00015 -0.00039 -0.00025 2.09698 A11 1.84044 -0.00005 -0.00002 -0.00035 -0.00037 1.84007 A12 1.80683 0.00011 0.00030 0.00012 0.00042 1.80726 A13 1.96464 0.00005 0.00004 -0.00002 0.00002 1.96465 A14 1.94836 -0.00009 -0.00016 0.00000 -0.00016 1.94820 A15 1.77245 0.00001 -0.00039 0.00087 0.00048 1.77293 A16 1.90385 -0.00001 0.00020 -0.00041 -0.00021 1.90363 A17 1.94736 0.00002 -0.00017 0.00043 0.00026 1.94762 A18 1.94331 -0.00003 -0.00041 0.00062 0.00021 1.94352 A19 1.88484 0.00000 0.00007 -0.00015 -0.00007 1.88477 A20 1.88615 0.00001 0.00027 -0.00047 -0.00020 1.88595 A21 1.89644 0.00001 0.00007 -0.00007 0.00000 1.89645 D1 1.91168 0.00002 0.00392 -0.00273 0.00119 1.91287 D2 -1.21425 -0.00023 -0.00127 -0.00670 -0.00797 -1.22222 D3 -2.35954 0.00015 0.00186 0.00216 0.00402 -2.35552 D4 0.79771 -0.00009 -0.00332 -0.00182 -0.00514 0.79258 D5 -0.17665 0.00011 0.00288 -0.00011 0.00276 -0.17388 D6 2.98061 -0.00014 -0.00231 -0.00409 -0.00639 2.97421 D7 -3.03555 -0.00014 -0.00298 -0.00144 -0.00442 -3.03997 D8 -0.79463 -0.00014 -0.00282 -0.00213 -0.00496 -0.79959 D9 1.06017 -0.00010 -0.00314 -0.00126 -0.00440 1.05577 D10 0.09005 0.00011 0.00231 0.00261 0.00492 0.09498 D11 2.33097 0.00011 0.00247 0.00192 0.00439 2.33536 D12 -2.09741 0.00015 0.00216 0.00279 0.00494 -2.09247 D13 3.14059 -0.00003 -0.00081 0.00153 0.00072 3.14131 D14 -1.06167 -0.00003 -0.00070 0.00135 0.00065 -1.06102 D15 1.06053 -0.00003 -0.00102 0.00200 0.00098 1.06151 D16 0.95701 0.00001 -0.00096 0.00244 0.00148 0.95849 D17 3.03794 0.00002 -0.00085 0.00225 0.00141 3.03935 D18 -1.12305 0.00002 -0.00117 0.00291 0.00174 -1.12131 D19 -1.02327 0.00002 -0.00041 0.00138 0.00097 -1.02230 D20 1.05766 0.00002 -0.00029 0.00119 0.00090 1.05856 D21 -3.10333 0.00003 -0.00061 0.00184 0.00123 -3.10210 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.007248 0.001800 NO RMS Displacement 0.002098 0.001200 NO Predicted change in Energy=-4.227033D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002822 0.000240 0.000552 2 6 0 -0.002316 -0.000882 1.474740 3 6 0 1.244336 -0.000678 2.250967 4 6 0 1.201182 -0.135597 3.768913 5 1 0 2.221708 -0.114241 4.158324 6 1 0 0.646256 0.686256 4.230412 7 1 0 0.742277 -1.081491 4.071960 8 1 0 1.887971 -0.765110 1.774651 9 1 0 1.745929 0.939962 1.937596 10 35 0 -1.612071 -0.013035 2.329685 11 1 0 -0.354271 -0.988186 -0.342736 12 1 0 -0.724907 0.722545 -0.399741 13 1 0 0.995569 0.176609 -0.407542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474189 0.000000 3 C 2.572892 1.468560 0.000000 4 C 3.958361 2.594183 1.524541 0.000000 5 H 4.716854 3.487227 2.146197 1.092506 0.000000 6 H 4.334010 2.913166 2.178940 1.093786 1.768627 7 H 4.278046 2.909929 2.176289 1.094142 1.769674 8 H 2.703384 2.060867 1.107023 2.201146 2.493373 9 H 2.773688 2.038573 1.111125 2.192555 2.503865 10 Br 2.831028 1.822743 2.857518 3.162403 4.248767 11 H 1.103788 2.098061 3.202813 4.477946 5.259181 12 H 1.096980 2.135220 3.380417 4.671606 5.491694 13 H 1.092900 2.137817 2.676002 4.193152 4.736575 6 7 8 9 10 6 H 0.000000 7 H 1.777430 0.000000 8 H 3.111122 2.586568 0.000000 9 H 2.555514 3.106299 1.718719 0.000000 10 Br 3.033449 3.117704 3.622702 3.512563 0.000000 11 H 4.971770 4.549798 3.092044 3.650822 3.110437 12 H 4.829050 5.040167 3.710556 3.408144 2.962752 13 H 4.678930 4.659711 2.538736 2.577871 3.785256 11 12 13 11 H 0.000000 12 H 1.751348 0.000000 13 H 1.784100 1.805034 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037223 2.173203 0.024130 2 6 0 -0.335917 0.747536 -0.014273 3 6 0 -1.738038 0.312440 -0.051930 4 6 0 -2.082641 -1.169619 0.042812 5 1 0 -3.167832 -1.287378 -0.002598 6 1 0 -1.646308 -1.737920 -0.783635 7 1 0 -1.733965 -1.600235 0.986286 8 1 0 -2.255304 0.918826 0.716334 9 1 0 -2.125501 0.763731 -0.990444 10 35 0 1.004899 -0.487165 -0.003553 11 1 0 0.444489 2.393939 1.026008 12 1 0 0.851125 2.393820 -0.677479 13 1 0 -0.821919 2.824647 -0.154549 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8661802 2.5281709 1.5734940 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 332.1663793680 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 7.45D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/402271/Gau-20470.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 0.000105 0.000223 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=17180711. 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) = -2728.64842023 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000052233 0.000092009 -0.000175804 2 6 -0.000045985 0.000080225 0.000091743 3 6 -0.000010275 -0.000092111 0.000016801 4 6 0.000018276 -0.000012567 -0.000003241 5 1 0.000012035 0.000008017 0.000010840 6 1 -0.000004294 0.000002948 -0.000017390 7 1 -0.000000040 0.000012962 -0.000048842 8 1 0.000038893 -0.000015342 0.000010352 9 1 0.000018364 0.000034906 0.000022482 10 35 -0.000140164 -0.000006305 0.000091586 11 1 0.000054809 -0.000003993 0.000002429 12 1 0.000068614 -0.000091402 0.000045961 13 1 -0.000062465 -0.000009348 -0.000046918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175804 RMS 0.000057297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171560 RMS 0.000048606 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.01D-06 DEPred=-4.23D-06 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 5.0454D-01 5.2758D-02 Trust test= 9.48D-01 RLast= 1.76D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00406 0.00963 0.01176 0.02754 0.03461 Eigenvalues --- 0.04918 0.05455 0.05749 0.05977 0.07239 Eigenvalues --- 0.11032 0.13941 0.15789 0.15998 0.16000 Eigenvalues --- 0.16000 0.16247 0.16580 0.21835 0.23238 Eigenvalues --- 0.24857 0.25394 0.29709 0.30360 0.31412 Eigenvalues --- 0.31889 0.32285 0.32739 0.33950 0.34020 Eigenvalues --- 0.34454 0.35615 0.36487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.62604596D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88451 0.07302 0.04246 Iteration 1 RMS(Cart)= 0.00088880 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78581 0.00017 -0.00005 0.00054 0.00049 2.78630 R2 2.08586 -0.00001 -0.00002 0.00000 -0.00002 2.08584 R3 2.07299 -0.00012 -0.00008 -0.00021 -0.00029 2.07270 R4 2.06528 -0.00004 -0.00012 0.00011 -0.00002 2.06527 R5 2.77518 0.00006 0.00000 0.00015 0.00016 2.77533 R6 3.44448 0.00017 0.00012 0.00046 0.00058 3.44507 R7 2.88096 -0.00006 -0.00005 -0.00010 -0.00015 2.88081 R8 2.09197 0.00003 0.00002 0.00004 0.00006 2.09203 R9 2.09972 0.00003 0.00003 0.00004 0.00007 2.09979 R10 2.06454 0.00002 0.00000 0.00005 0.00005 2.06459 R11 2.06696 0.00000 0.00000 0.00000 0.00000 2.06695 R12 2.06763 -0.00003 -0.00003 -0.00002 -0.00005 2.06758 A1 1.88645 -0.00002 -0.00002 -0.00019 -0.00020 1.88624 A2 1.94511 -0.00002 -0.00004 0.00003 -0.00001 1.94510 A3 1.95327 0.00010 0.00027 0.00011 0.00038 1.95365 A4 1.84061 0.00001 -0.00045 0.00085 0.00040 1.84101 A5 1.89573 -0.00005 0.00012 -0.00058 -0.00045 1.89528 A6 1.93779 -0.00003 0.00007 -0.00021 -0.00014 1.93765 A7 2.12805 -0.00009 -0.00006 -0.00023 -0.00029 2.12776 A8 2.05867 0.00008 0.00010 0.00009 0.00019 2.05886 A9 2.09645 0.00001 -0.00004 0.00013 0.00009 2.09655 A10 2.09698 -0.00001 0.00005 -0.00011 -0.00007 2.09691 A11 1.84007 0.00003 0.00004 0.00016 0.00020 1.84027 A12 1.80726 0.00002 -0.00001 0.00019 0.00017 1.80743 A13 1.96465 -0.00002 0.00000 -0.00014 -0.00013 1.96452 A14 1.94820 -0.00002 0.00000 -0.00022 -0.00022 1.94798 A15 1.77293 0.00001 -0.00010 0.00020 0.00010 1.77304 A16 1.90363 0.00002 0.00005 0.00007 0.00012 1.90375 A17 1.94762 -0.00002 -0.00005 -0.00004 -0.00009 1.94753 A18 1.94352 -0.00006 -0.00007 -0.00022 -0.00029 1.94323 A19 1.88477 0.00000 0.00002 0.00003 0.00005 1.88482 A20 1.88595 0.00002 0.00006 0.00008 0.00013 1.88608 A21 1.89645 0.00003 0.00001 0.00009 0.00010 1.89655 D1 1.91287 -0.00003 0.00033 -0.00296 -0.00263 1.91024 D2 -1.22222 -0.00001 0.00077 -0.00259 -0.00182 -1.22404 D3 -2.35552 -0.00004 -0.00024 -0.00203 -0.00227 -2.35779 D4 0.79258 -0.00002 0.00020 -0.00166 -0.00146 0.79111 D5 -0.17388 -0.00002 0.00002 -0.00219 -0.00217 -0.17605 D6 2.97421 0.00001 0.00046 -0.00182 -0.00136 2.97285 D7 -3.03997 0.00001 0.00016 0.00057 0.00073 -3.03925 D8 -0.79959 0.00001 0.00024 0.00044 0.00068 -0.79891 D9 1.05577 0.00003 0.00013 0.00078 0.00092 1.05668 D10 0.09498 -0.00001 -0.00029 0.00020 -0.00010 0.09488 D11 2.33536 -0.00002 -0.00021 0.00006 -0.00015 2.33521 D12 -2.09247 0.00001 -0.00031 0.00040 0.00009 -2.09238 D13 3.14131 0.00000 -0.00018 0.00032 0.00014 3.14145 D14 -1.06102 0.00001 -0.00016 0.00038 0.00022 -1.06079 D15 1.06151 0.00000 -0.00023 0.00032 0.00008 1.06159 D16 0.95849 -0.00001 -0.00029 0.00033 0.00004 0.95853 D17 3.03935 0.00000 -0.00026 0.00039 0.00012 3.03947 D18 -1.12131 -0.00002 -0.00034 0.00032 -0.00002 -1.12133 D19 -1.02230 0.00001 -0.00016 0.00029 0.00013 -1.02217 D20 1.05856 0.00001 -0.00014 0.00035 0.00022 1.05877 D21 -3.10210 0.00000 -0.00022 0.00029 0.00007 -3.10203 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003372 0.001800 NO RMS Displacement 0.000889 0.001200 YES Predicted change in Energy=-3.654407D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002846 0.000302 0.000473 2 6 0 -0.002534 -0.000151 1.474921 3 6 0 1.244309 -0.000625 2.250996 4 6 0 1.201236 -0.135771 3.768843 5 1 0 2.221778 -0.114805 4.158304 6 1 0 0.646512 0.686172 4.230422 7 1 0 0.741978 -1.081601 4.071460 8 1 0 1.887688 -0.765285 1.774620 9 1 0 1.746340 0.939934 1.937957 10 35 0 -1.612512 -0.011885 2.330112 11 1 0 -0.352486 -0.988967 -0.342195 12 1 0 -0.725821 0.721282 -0.400180 13 1 0 0.995201 0.177794 -0.407951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474447 0.000000 3 C 2.572985 1.468643 0.000000 4 C 3.958401 2.594135 1.524460 0.000000 5 H 4.716965 3.487300 2.146231 1.092532 0.000000 6 H 4.334114 2.912917 2.178801 1.093784 1.768680 7 H 4.277640 2.909613 2.175990 1.094116 1.769759 8 H 2.703301 2.061113 1.107057 2.201006 2.493329 9 H 2.774239 2.038804 1.111162 2.192356 2.503689 10 Br 2.831676 1.823052 2.857938 3.162668 4.249077 11 H 1.103777 2.098127 3.201752 4.476900 5.257898 12 H 1.096826 2.135325 3.381020 4.672135 5.492464 13 H 1.092891 2.138304 2.676544 4.193612 4.737171 6 7 8 9 10 6 H 0.000000 7 H 1.777471 0.000000 8 H 3.110981 2.586151 0.000000 9 H 2.555271 3.105991 1.718846 0.000000 10 Br 3.033422 3.117725 3.623200 3.513065 0.000000 11 H 4.971208 4.548273 3.090197 3.650319 3.111845 12 H 4.829803 5.039879 3.710803 3.409732 2.962811 13 H 4.679159 4.659970 2.539596 2.578440 3.785912 11 12 13 11 H 0.000000 12 H 1.751483 0.000000 13 H 1.783793 1.804815 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035393 2.173567 0.024259 2 6 0 -0.336496 0.747321 -0.014669 3 6 0 -1.738425 0.311316 -0.052133 4 6 0 -2.081983 -1.170877 0.043011 5 1 0 -3.167101 -1.289535 -0.002435 6 1 0 -1.645085 -1.739041 -0.783229 7 1 0 -1.732915 -1.600695 0.986673 8 1 0 -2.256219 0.917455 0.716020 9 1 0 -2.126357 0.761896 -0.990838 10 35 0 1.005428 -0.486630 -0.003552 11 1 0 0.440151 2.394669 1.027060 12 1 0 0.850341 2.394758 -0.675714 13 1 0 -0.823738 2.824569 -0.156024 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8655896 2.5274258 1.5731208 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 332.1304267347 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 7.45D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/402271/Gau-20470.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000030 -0.000350 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=17180711. 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) = -2728.64842085 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000033691 0.000096095 -0.000021221 2 6 -0.000026428 0.000000027 0.000002495 3 6 -0.000015572 -0.000046957 -0.000002160 4 6 0.000007519 -0.000012417 0.000017083 5 1 -0.000006823 0.000003597 0.000002637 6 1 -0.000003121 -0.000003174 -0.000001804 7 1 -0.000000897 0.000003635 -0.000010564 8 1 0.000007970 0.000007498 -0.000004928 9 1 -0.000003292 0.000014050 0.000002536 10 35 0.000017910 0.000014173 -0.000007599 11 1 0.000020233 -0.000014777 0.000008670 12 1 -0.000002274 -0.000059366 0.000005749 13 1 -0.000028918 -0.000002382 0.000009105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096095 RMS 0.000023107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039441 RMS 0.000013142 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.24D-07 DEPred=-3.65D-07 R= 1.71D+00 Trust test= 1.71D+00 RLast= 5.28D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 1 0 Eigenvalues --- 0.00380 0.00445 0.01176 0.02745 0.03447 Eigenvalues --- 0.04943 0.05445 0.05761 0.06249 0.07045 Eigenvalues --- 0.11164 0.13935 0.15787 0.15956 0.16000 Eigenvalues --- 0.16002 0.16155 0.16875 0.21842 0.24219 Eigenvalues --- 0.24849 0.26615 0.29893 0.30414 0.31579 Eigenvalues --- 0.31933 0.32263 0.33199 0.33966 0.34037 Eigenvalues --- 0.34457 0.35739 0.43048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.90763123D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.69067 -0.63546 -0.03600 -0.01921 Iteration 1 RMS(Cart)= 0.00211067 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78630 -0.00001 0.00036 0.00005 0.00041 2.78671 R2 2.08584 0.00001 0.00000 0.00003 0.00002 2.08586 R3 2.07270 -0.00004 -0.00016 -0.00020 -0.00037 2.07234 R4 2.06527 -0.00003 0.00005 -0.00008 -0.00003 2.06523 R5 2.77533 -0.00001 0.00011 -0.00002 0.00009 2.77542 R6 3.44507 -0.00002 0.00035 -0.00021 0.00014 3.44521 R7 2.88081 0.00001 -0.00008 0.00006 -0.00002 2.88079 R8 2.09203 0.00000 0.00003 0.00000 0.00003 2.09206 R9 2.09979 0.00001 0.00003 0.00002 0.00005 2.09985 R10 2.06459 0.00000 0.00004 -0.00001 0.00002 2.06461 R11 2.06695 0.00000 0.00000 -0.00001 -0.00001 2.06694 R12 2.06758 -0.00001 -0.00002 -0.00002 -0.00005 2.06753 A1 1.88624 -0.00003 -0.00013 -0.00051 -0.00065 1.88560 A2 1.94510 0.00002 0.00001 0.00034 0.00035 1.94545 A3 1.95365 0.00001 0.00014 -0.00001 0.00013 1.95378 A4 1.84101 -0.00001 0.00049 0.00022 0.00070 1.84171 A5 1.89528 0.00000 -0.00037 -0.00033 -0.00071 1.89457 A6 1.93765 0.00001 -0.00013 0.00026 0.00014 1.93779 A7 2.12776 -0.00001 -0.00017 -0.00002 -0.00020 2.12756 A8 2.05886 0.00001 0.00009 0.00000 0.00009 2.05895 A9 2.09655 0.00000 0.00008 0.00002 0.00010 2.09665 A10 2.09691 0.00000 -0.00007 -0.00003 -0.00010 2.09682 A11 1.84027 0.00000 0.00012 0.00002 0.00014 1.84041 A12 1.80743 0.00000 0.00013 -0.00005 0.00008 1.80751 A13 1.96452 0.00000 -0.00009 0.00003 -0.00006 1.96446 A14 1.94798 0.00000 -0.00015 -0.00004 -0.00019 1.94779 A15 1.77304 0.00000 0.00012 0.00008 0.00020 1.77323 A16 1.90375 0.00001 0.00006 0.00005 0.00011 1.90386 A17 1.94753 0.00000 -0.00004 -0.00002 -0.00006 1.94746 A18 1.94323 -0.00001 -0.00017 -0.00007 -0.00023 1.94299 A19 1.88482 0.00000 0.00003 -0.00002 0.00001 1.88483 A20 1.88608 0.00000 0.00007 0.00005 0.00011 1.88620 A21 1.89655 0.00000 0.00007 0.00001 0.00008 1.89662 D1 1.91024 -0.00002 -0.00196 -0.00395 -0.00592 1.90432 D2 -1.22404 -0.00002 -0.00163 -0.00372 -0.00535 -1.22939 D3 -2.35779 -0.00004 -0.00145 -0.00381 -0.00526 -2.36305 D4 0.79111 -0.00004 -0.00111 -0.00358 -0.00469 0.78642 D5 -0.17605 0.00000 -0.00150 -0.00321 -0.00471 -0.18076 D6 2.97285 0.00000 -0.00117 -0.00297 -0.00414 2.96872 D7 -3.03925 0.00001 0.00042 0.00086 0.00128 -3.03796 D8 -0.79891 0.00001 0.00035 0.00090 0.00125 -0.79766 D9 1.05668 0.00001 0.00056 0.00098 0.00154 1.05822 D10 0.09488 0.00000 0.00008 0.00062 0.00070 0.09558 D11 2.33521 0.00000 0.00001 0.00066 0.00067 2.33588 D12 -2.09238 0.00000 0.00022 0.00074 0.00096 -2.09142 D13 3.14145 0.00000 0.00018 0.00010 0.00029 -3.14145 D14 -1.06079 0.00000 0.00023 0.00010 0.00033 -1.06047 D15 1.06159 0.00000 0.00017 0.00005 0.00022 1.06181 D16 0.95853 0.00000 0.00016 0.00007 0.00023 0.95876 D17 3.03947 0.00000 0.00021 0.00006 0.00027 3.03974 D18 -1.12133 0.00000 0.00015 0.00002 0.00016 -1.12117 D19 -1.02217 0.00000 0.00017 -0.00003 0.00014 -1.02203 D20 1.05877 0.00000 0.00021 -0.00003 0.00018 1.05896 D21 -3.10203 0.00000 0.00015 -0.00008 0.00007 -3.10195 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007842 0.001800 NO RMS Displacement 0.002111 0.001200 NO Predicted change in Energy=-3.513107D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003019 0.000475 0.000413 2 6 0 -0.002726 0.001115 1.475076 3 6 0 1.244296 -0.000630 2.250950 4 6 0 1.201240 -0.136275 3.768743 5 1 0 2.221785 -0.115992 4.158268 6 1 0 0.646932 0.685803 4.230570 7 1 0 0.741414 -1.081977 4.070808 8 1 0 1.887081 -0.765645 1.774308 9 1 0 1.746978 0.939777 1.938397 10 35 0 -1.612713 -0.008517 2.330432 11 1 0 -0.348337 -0.990808 -0.340852 12 1 0 -0.728479 0.718194 -0.401072 13 1 0 0.994388 0.180873 -0.408258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474664 0.000000 3 C 2.573075 1.468689 0.000000 4 C 3.958440 2.594092 1.524450 0.000000 5 H 4.717105 3.487360 2.146312 1.092544 0.000000 6 H 4.334322 2.912662 2.178745 1.093780 1.768690 7 H 4.277149 2.909409 2.175796 1.094092 1.769822 8 H 2.702984 2.061270 1.107073 2.200967 2.493460 9 H 2.774988 2.038925 1.111190 2.192232 2.503581 10 Br 2.831994 1.823125 2.858125 3.162814 4.249225 11 H 1.103788 2.097845 3.199120 4.474392 5.254799 12 H 1.096633 2.135615 3.382568 4.673466 5.494316 13 H 1.092874 2.138574 2.677085 4.194127 4.737910 6 7 8 9 10 6 H 0.000000 7 H 1.777497 0.000000 8 H 3.110932 2.585833 0.000000 9 H 2.555125 3.105773 1.719017 0.000000 10 Br 3.032920 3.118196 3.623683 3.512902 0.000000 11 H 4.969858 4.545175 3.085724 3.648627 3.114370 12 H 4.831658 5.039734 3.711497 3.413224 2.961603 13 H 4.679146 4.660560 2.540943 2.578588 3.785930 11 12 13 11 H 0.000000 12 H 1.751806 0.000000 13 H 1.783336 1.804726 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034455 2.173765 0.024492 2 6 0 -0.336762 0.747137 -0.015061 3 6 0 -1.738598 0.310693 -0.052705 4 6 0 -2.081625 -1.171545 0.043483 5 1 0 -3.166666 -1.290795 -0.002549 6 1 0 -1.643912 -1.740187 -0.781991 7 1 0 -1.732844 -1.600198 0.987752 8 1 0 -2.256980 0.917202 0.714782 9 1 0 -2.126323 0.760177 -0.992055 10 35 0 1.005711 -0.486322 -0.003580 11 1 0 0.433293 2.395390 1.029559 12 1 0 0.852715 2.394970 -0.671296 13 1 0 -0.823999 2.824404 -0.160169 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8653096 2.5270555 1.5729587 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 332.1148892037 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 7.45D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/402271/Gau-20470.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 0.000090 -0.000195 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=17180711. 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) = -2728.64842162 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000045292 0.000098988 0.000134536 2 6 0.000002173 -0.000025988 -0.000102886 3 6 -0.000007494 -0.000032197 -0.000000490 4 6 -0.000000327 -0.000007758 0.000012954 5 1 -0.000015433 -0.000002041 -0.000005944 6 1 -0.000003490 -0.000006130 0.000008096 7 1 -0.000002901 -0.000005512 0.000018028 8 1 -0.000002552 0.000031925 -0.000009681 9 1 -0.000018391 -0.000004400 -0.000008712 10 35 0.000074927 0.000020815 -0.000043965 11 1 -0.000017374 -0.000029447 -0.000002539 12 1 -0.000065147 -0.000038337 -0.000035011 13 1 0.000010717 0.000000081 0.000035616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134536 RMS 0.000039976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135613 RMS 0.000029654 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.66D-07 DEPred=-3.51D-07 R= 2.18D+00 Trust test= 2.18D+00 RLast= 1.28D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 1 0 Eigenvalues --- 0.00101 0.00413 0.01185 0.02752 0.03447 Eigenvalues --- 0.04992 0.05450 0.05762 0.06576 0.06920 Eigenvalues --- 0.11255 0.13935 0.15871 0.15958 0.16002 Eigenvalues --- 0.16012 0.16104 0.17745 0.21852 0.24214 Eigenvalues --- 0.24851 0.26961 0.29945 0.30306 0.31454 Eigenvalues --- 0.31909 0.32325 0.33473 0.33983 0.34055 Eigenvalues --- 0.34460 0.35924 0.72418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.16308953D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.71108 -3.28492 0.60185 -0.01620 -0.01180 Iteration 1 RMS(Cart)= 0.00771755 RMS(Int)= 0.00004988 Iteration 2 RMS(Cart)= 0.00005115 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78671 -0.00014 0.00084 -0.00013 0.00071 2.78742 R2 2.08586 0.00003 0.00008 0.00033 0.00041 2.08627 R3 2.07234 0.00003 -0.00081 0.00004 -0.00077 2.07157 R4 2.06523 -0.00001 -0.00005 0.00019 0.00014 2.06537 R5 2.77542 -0.00003 0.00014 0.00010 0.00025 2.77567 R6 3.44521 -0.00009 0.00001 0.00018 0.00018 3.44539 R7 2.88079 0.00003 0.00005 0.00000 0.00005 2.88085 R8 2.09206 -0.00002 0.00004 -0.00006 -0.00002 2.09205 R9 2.09985 -0.00001 0.00010 -0.00002 0.00008 2.09993 R10 2.06461 -0.00001 0.00004 -0.00001 0.00003 2.06464 R11 2.06694 0.00000 -0.00002 0.00001 0.00000 2.06694 R12 2.06753 0.00001 -0.00009 0.00004 -0.00005 2.06749 A1 1.88560 -0.00003 -0.00163 -0.00078 -0.00242 1.88318 A2 1.94545 0.00005 0.00097 0.00086 0.00183 1.94728 A3 1.95378 -0.00004 0.00007 -0.00016 -0.00010 1.95368 A4 1.84171 -0.00004 0.00179 0.00008 0.00186 1.84358 A5 1.89457 0.00002 -0.00168 -0.00062 -0.00231 1.89226 A6 1.93779 0.00003 0.00044 0.00055 0.00099 1.93878 A7 2.12756 0.00003 -0.00035 -0.00013 -0.00048 2.12708 A8 2.05895 -0.00002 0.00011 0.00006 0.00017 2.05911 A9 2.09665 -0.00001 0.00024 0.00007 0.00030 2.09695 A10 2.09682 0.00001 -0.00024 -0.00001 -0.00026 2.09656 A11 1.84041 -0.00001 0.00025 0.00027 0.00053 1.84094 A12 1.80751 -0.00002 0.00012 -0.00013 -0.00001 1.80750 A13 1.96446 0.00001 -0.00009 0.00004 -0.00005 1.96441 A14 1.94779 0.00001 -0.00039 -0.00013 -0.00052 1.94727 A15 1.77323 -0.00001 0.00050 -0.00004 0.00045 1.77369 A16 1.90386 -0.00001 0.00022 -0.00012 0.00010 1.90396 A17 1.94746 0.00001 -0.00010 0.00003 -0.00007 1.94739 A18 1.94299 0.00003 -0.00045 0.00009 -0.00036 1.94263 A19 1.88483 0.00000 -0.00002 0.00001 -0.00001 1.88481 A20 1.88620 -0.00001 0.00022 -0.00001 0.00021 1.88641 A21 1.89662 -0.00001 0.00015 0.00000 0.00015 1.89678 D1 1.90432 -0.00001 -0.01463 -0.00639 -0.02102 1.88330 D2 -1.22939 -0.00001 -0.01364 -0.00604 -0.01968 -1.24907 D3 -2.36305 -0.00004 -0.01291 -0.00629 -0.01920 -2.38225 D4 0.78642 -0.00005 -0.01191 -0.00594 -0.01785 0.76857 D5 -0.18076 0.00000 -0.01153 -0.00502 -0.01656 -0.19731 D6 2.96872 0.00000 -0.01054 -0.00467 -0.01521 2.95350 D7 -3.03796 0.00001 0.00303 0.00186 0.00489 -3.03307 D8 -0.79766 0.00002 0.00295 0.00216 0.00512 -0.79254 D9 1.05822 0.00000 0.00362 0.00216 0.00579 1.06401 D10 0.09558 0.00001 0.00202 0.00150 0.00352 0.09910 D11 2.33588 0.00002 0.00194 0.00181 0.00375 2.33963 D12 -2.09142 0.00000 0.00261 0.00180 0.00441 -2.08701 D13 -3.14145 0.00000 0.00074 -0.00008 0.00066 -3.14079 D14 -1.06047 0.00000 0.00080 -0.00013 0.00067 -1.05980 D15 1.06181 0.00000 0.00060 -0.00004 0.00056 1.06237 D16 0.95876 0.00000 0.00067 -0.00051 0.00017 0.95893 D17 3.03974 0.00000 0.00073 -0.00056 0.00017 3.03992 D18 -1.12117 0.00000 0.00054 -0.00047 0.00007 -1.12110 D19 -1.02203 0.00000 0.00035 -0.00039 -0.00004 -1.02207 D20 1.05896 -0.00001 0.00041 -0.00044 -0.00003 1.05892 D21 -3.10195 0.00000 0.00021 -0.00036 -0.00014 -3.10210 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.027895 0.001800 NO RMS Displacement 0.007718 0.001200 NO Predicted change in Energy=-8.781381D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003655 0.001022 0.000389 2 6 0 -0.003300 0.005612 1.475420 3 6 0 1.244213 -0.000526 2.250729 4 6 0 1.201174 -0.138320 3.768358 5 1 0 2.221805 -0.120629 4.157825 6 1 0 0.648555 0.684192 4.231429 7 1 0 0.739409 -1.083586 4.068735 8 1 0 1.885273 -0.766222 1.772880 9 1 0 1.748756 0.939543 1.940009 10 35 0 -1.613219 0.004461 2.331163 11 1 0 -0.333575 -0.997483 -0.335719 12 1 0 -0.738317 0.706654 -0.404667 13 1 0 0.991724 0.191674 -0.408770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475038 0.000000 3 C 2.573171 1.468819 0.000000 4 C 3.958361 2.594039 1.524479 0.000000 5 H 4.717176 3.487453 2.146422 1.092559 0.000000 6 H 4.335182 2.912211 2.178720 1.093777 1.768692 7 H 4.275507 2.909167 2.175544 1.094066 1.769949 8 H 2.701562 2.061775 1.107063 2.200950 2.493593 9 H 2.777389 2.039061 1.111234 2.191915 2.503287 10 Br 2.832528 1.823222 2.858568 3.163341 4.249677 11 H 1.104006 2.096546 3.189523 4.465094 5.243165 12 H 1.096228 2.136922 3.388460 4.678648 5.501187 13 H 1.092949 2.138892 2.678363 4.195374 4.739665 6 7 8 9 10 6 H 0.000000 7 H 1.777572 0.000000 8 H 3.110890 2.585474 0.000000 9 H 2.554653 3.105367 1.719361 0.000000 10 Br 3.031282 3.120555 3.625614 3.511446 0.000000 11 H 4.965023 4.534085 3.069684 3.642405 3.123082 12 H 4.839143 5.039838 3.714068 3.425971 2.956906 13 H 4.678866 4.662403 2.544718 2.578598 3.785236 11 12 13 11 H 0.000000 12 H 1.752898 0.000000 13 H 1.782091 1.805066 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032160 2.174028 0.025427 2 6 0 -0.337353 0.746631 -0.016238 3 6 0 -1.738964 0.309129 -0.055068 4 6 0 -2.080857 -1.173117 0.045392 5 1 0 -3.165671 -1.293654 -0.002924 6 1 0 -1.640521 -1.744133 -0.777040 7 1 0 -1.733808 -1.597838 0.992044 8 1 0 -2.259712 0.917727 0.709142 9 1 0 -2.124960 0.754491 -0.997140 10 35 0 1.006456 -0.485505 -0.003712 11 1 0 0.409572 2.397370 1.038595 12 1 0 0.862975 2.395291 -0.654649 13 1 0 -0.823761 2.823409 -0.175172 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8651415 2.5259633 1.5726122 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 332.0812708827 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 7.45D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/402271/Gau-20470.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000166 0.000343 -0.000489 Ang= 0.07 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17180711. 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) = -2728.64842379 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000071731 0.000093906 0.000396144 2 6 0.000037879 -0.000039829 -0.000311701 3 6 -0.000003295 -0.000041971 0.000009615 4 6 -0.000016976 0.000004085 0.000003839 5 1 -0.000027541 -0.000012983 -0.000014669 6 1 -0.000001435 -0.000015740 0.000022244 7 1 -0.000004325 -0.000012276 0.000057944 8 1 -0.000020093 0.000080085 -0.000013596 9 1 -0.000051813 -0.000021923 -0.000023917 10 35 0.000184454 0.000025498 -0.000097607 11 1 -0.000076368 -0.000013101 -0.000020934 12 1 -0.000129977 -0.000042294 -0.000085160 13 1 0.000037759 -0.000003456 0.000077799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396144 RMS 0.000097859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371503 RMS 0.000073508 Search for a local minimum. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.17D-06 DEPred=-8.78D-07 R= 2.47D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 5.0454D-01 1.3989D-01 Trust test= 2.47D+00 RLast= 4.66D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 1 0 1 0 Eigenvalues --- 0.00050 0.00415 0.01213 0.02742 0.03471 Eigenvalues --- 0.04988 0.05452 0.05759 0.06665 0.06908 Eigenvalues --- 0.11261 0.13938 0.15910 0.15987 0.16004 Eigenvalues --- 0.16066 0.16102 0.17886 0.21854 0.24197 Eigenvalues --- 0.24961 0.27080 0.29968 0.30306 0.31426 Eigenvalues --- 0.31784 0.32298 0.33392 0.33975 0.34043 Eigenvalues --- 0.34465 0.35948 0.99582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.29071948D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.92522 -4.47452 1.99599 0.47573 0.07758 Iteration 1 RMS(Cart)= 0.01073266 RMS(Int)= 0.00009074 Iteration 2 RMS(Cart)= 0.00009383 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78742 -0.00037 0.00002 -0.00023 -0.00021 2.78721 R2 2.08627 0.00004 0.00074 0.00007 0.00081 2.08707 R3 2.07157 0.00009 -0.00041 -0.00027 -0.00068 2.07089 R4 2.06537 0.00000 0.00031 -0.00004 0.00028 2.06565 R5 2.77567 -0.00008 0.00017 0.00003 0.00019 2.77586 R6 3.44539 -0.00021 -0.00030 -0.00001 -0.00031 3.44508 R7 2.88085 0.00007 0.00022 -0.00004 0.00019 2.88103 R8 2.09205 -0.00006 -0.00014 -0.00008 -0.00022 2.09182 R9 2.09993 -0.00004 -0.00001 0.00008 0.00007 2.09999 R10 2.06464 -0.00003 -0.00003 0.00003 0.00000 2.06463 R11 2.06694 0.00000 0.00001 -0.00002 -0.00001 2.06693 R12 2.06749 0.00003 0.00004 -0.00002 0.00002 2.06750 A1 1.88318 -0.00001 -0.00287 -0.00043 -0.00331 1.87987 A2 1.94728 0.00010 0.00260 0.00057 0.00317 1.95046 A3 1.95368 -0.00011 -0.00064 0.00019 -0.00046 1.95322 A4 1.84358 -0.00010 0.00140 -0.00008 0.00132 1.84490 A5 1.89226 0.00006 -0.00235 -0.00055 -0.00292 1.88935 A6 1.93878 0.00006 0.00166 0.00023 0.00189 1.94067 A7 2.12708 0.00011 -0.00029 0.00005 -0.00024 2.12684 A8 2.05911 -0.00005 0.00002 0.00019 0.00021 2.05932 A9 2.09695 -0.00006 0.00025 -0.00023 0.00002 2.09697 A10 2.09656 0.00002 -0.00019 -0.00007 -0.00026 2.09630 A11 1.84094 -0.00002 0.00058 0.00036 0.00094 1.84188 A12 1.80750 -0.00005 -0.00035 -0.00028 -0.00063 1.80687 A13 1.96441 0.00002 0.00013 0.00014 0.00027 1.96468 A14 1.94727 0.00003 -0.00039 -0.00025 -0.00065 1.94662 A15 1.77369 -0.00002 0.00028 0.00013 0.00041 1.77410 A16 1.90396 -0.00003 -0.00014 0.00004 -0.00010 1.90386 A17 1.94739 0.00002 0.00005 0.00006 0.00011 1.94751 A18 1.94263 0.00007 0.00005 -0.00009 -0.00004 1.94259 A19 1.88481 0.00000 -0.00006 0.00001 -0.00005 1.88477 A20 1.88641 -0.00003 0.00006 -0.00001 0.00005 1.88645 A21 1.89678 -0.00004 0.00004 -0.00001 0.00003 1.89680 D1 1.88330 0.00002 -0.02402 -0.00381 -0.02782 1.85548 D2 -1.24907 0.00001 -0.02262 -0.00396 -0.02657 -1.27564 D3 -2.38225 -0.00005 -0.02260 -0.00385 -0.02646 -2.40871 D4 0.76857 -0.00006 -0.02120 -0.00401 -0.02521 0.74335 D5 -0.19731 0.00002 -0.01889 -0.00296 -0.02185 -0.21917 D6 2.95350 0.00001 -0.01749 -0.00312 -0.02061 2.93289 D7 -3.03307 0.00001 0.00609 0.00191 0.00799 -3.02508 D8 -0.79254 0.00003 0.00668 0.00239 0.00907 -0.78348 D9 1.06401 -0.00001 0.00705 0.00255 0.00960 1.07361 D10 0.09910 0.00002 0.00466 0.00207 0.00672 0.10582 D11 2.33963 0.00004 0.00525 0.00255 0.00780 2.34743 D12 -2.08701 0.00000 0.00563 0.00271 0.00833 -2.07867 D13 -3.14079 0.00001 0.00041 -0.00021 0.00020 -3.14059 D14 -1.05980 0.00000 0.00028 -0.00013 0.00015 -1.05965 D15 1.06237 0.00001 0.00040 -0.00018 0.00023 1.06260 D16 0.95893 0.00000 -0.00040 -0.00082 -0.00122 0.95771 D17 3.03992 -0.00001 -0.00053 -0.00074 -0.00128 3.03864 D18 -1.12110 0.00000 -0.00041 -0.00078 -0.00119 -1.12229 D19 -1.02207 -0.00001 -0.00059 -0.00091 -0.00150 -1.02356 D20 1.05892 -0.00002 -0.00072 -0.00083 -0.00155 1.05737 D21 -3.10210 -0.00001 -0.00060 -0.00087 -0.00147 -3.10356 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.036841 0.001800 NO RMS Displacement 0.010732 0.001200 NO Predicted change in Energy=-2.471055D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004481 0.001352 0.000645 2 6 0 -0.003751 0.012018 1.475533 3 6 0 1.244136 0.000109 2.250367 4 6 0 1.200902 -0.141636 3.767726 5 1 0 2.221663 -0.127825 4.157003 6 1 0 0.650707 0.681150 4.233183 7 1 0 0.736554 -1.086442 4.065593 8 1 0 1.883852 -0.765133 1.770269 9 1 0 1.750027 0.940534 1.942808 10 35 0 -1.613123 0.023957 2.331875 11 1 0 -0.314282 -1.006553 -0.327868 12 1 0 -0.751549 0.689899 -0.410107 13 1 0 0.988187 0.204966 -0.409244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474926 0.000000 3 C 2.572993 1.468921 0.000000 4 C 3.957814 2.594021 1.524578 0.000000 5 H 4.716748 3.487449 2.146436 1.092557 0.000000 6 H 4.336562 2.912162 2.178883 1.093774 1.768657 7 H 4.272731 2.909137 2.175609 1.094076 1.769986 8 H 2.699049 2.062493 1.106945 2.201137 2.493347 9 H 2.780712 2.038682 1.111269 2.191565 2.503296 10 Br 2.832468 1.823059 2.858521 3.163515 4.249672 11 H 1.104432 2.094319 3.176370 4.451713 5.226590 12 H 1.095867 2.138776 3.396570 4.685915 5.510640 13 H 1.093096 2.138587 2.679740 4.196720 4.741605 6 7 8 9 10 6 H 0.000000 7 H 1.777593 0.000000 8 H 3.111001 2.586125 0.000000 9 H 2.553743 3.105153 1.719587 0.000000 10 Br 3.028499 3.124060 3.628622 3.507459 0.000000 11 H 4.958097 4.518090 3.048319 3.634349 3.134194 12 H 4.850417 5.040012 3.717054 3.443386 2.950297 13 H 4.678971 4.664249 2.548251 2.579459 3.783294 11 12 13 11 H 0.000000 12 H 1.753829 0.000000 13 H 1.780682 1.806057 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030544 2.173854 0.027106 2 6 0 -0.337573 0.746308 -0.017735 3 6 0 -1.738934 0.307893 -0.059091 4 6 0 -2.080148 -1.174101 0.048636 5 1 0 -3.164695 -1.295620 -0.003065 6 1 0 -1.636404 -1.749610 -0.768812 7 1 0 -1.736358 -1.593056 0.999051 8 1 0 -2.263760 0.920836 0.698658 9 1 0 -2.120661 0.746548 -1.006078 10 35 0 1.006916 -0.484831 -0.003962 11 1 0 0.378853 2.398980 1.050713 12 1 0 0.878860 2.395364 -0.630327 13 1 0 -0.821241 2.821930 -0.194965 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8657500 2.5255598 1.5727204 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 332.0856599731 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 7.46D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/402271/Gau-20470.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000259 0.000498 -0.000370 Ang= 0.08 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17180697. 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) = -2728.64842662 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000057183 0.000024637 0.000378780 2 6 0.000033539 -0.000014008 -0.000327958 3 6 0.000020910 -0.000089069 -0.000003973 4 6 -0.000014879 0.000014808 0.000006621 5 1 -0.000027103 -0.000013976 -0.000013206 6 1 0.000003920 -0.000020302 0.000019865 7 1 -0.000004215 -0.000009029 0.000050338 8 1 -0.000019237 0.000101417 0.000001596 9 1 -0.000061078 -0.000002163 -0.000011775 10 35 0.000148141 0.000021895 -0.000081160 11 1 -0.000068054 0.000032510 -0.000019829 12 1 -0.000087288 -0.000041356 -0.000067847 13 1 0.000018160 -0.000005364 0.000068548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378780 RMS 0.000093133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363997 RMS 0.000067263 Search for a local minimum. Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.83D-06 DEPred=-2.47D-07 R= 1.15D+01 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 5.0454D-01 1.9400D-01 Trust test= 1.15D+01 RLast= 6.47D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00034 0.00417 0.01319 0.02736 0.03533 Eigenvalues --- 0.04968 0.05446 0.05757 0.06580 0.06763 Eigenvalues --- 0.11222 0.13951 0.15892 0.15999 0.16006 Eigenvalues --- 0.16085 0.16175 0.17620 0.21891 0.24190 Eigenvalues --- 0.24925 0.26993 0.29968 0.30302 0.31396 Eigenvalues --- 0.31829 0.32286 0.33301 0.33969 0.34041 Eigenvalues --- 0.34464 0.36060 0.75772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.22171831D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.53886 -3.17138 2.35876 -0.40544 -0.32080 Iteration 1 RMS(Cart)= 0.00744656 RMS(Int)= 0.00003388 Iteration 2 RMS(Cart)= 0.00003725 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78721 -0.00036 -0.00102 -0.00010 -0.00112 2.78608 R2 2.08707 0.00000 0.00058 -0.00007 0.00050 2.08758 R3 2.07089 0.00006 -0.00016 -0.00015 -0.00031 2.07058 R4 2.06565 -0.00001 0.00017 0.00000 0.00016 2.06582 R5 2.77586 -0.00005 0.00001 0.00014 0.00015 2.77600 R6 3.44508 -0.00017 -0.00049 0.00004 -0.00044 3.44464 R7 2.88103 0.00006 0.00014 0.00009 0.00023 2.88127 R8 2.09182 -0.00008 -0.00027 -0.00019 -0.00046 2.09137 R9 2.09999 -0.00003 0.00003 0.00006 0.00009 2.10008 R10 2.06463 -0.00003 -0.00002 -0.00003 -0.00005 2.06459 R11 2.06693 -0.00001 -0.00001 -0.00004 -0.00005 2.06689 R12 2.06750 0.00002 0.00006 0.00000 0.00006 2.06756 A1 1.87987 0.00002 -0.00168 -0.00028 -0.00196 1.87791 A2 1.95046 0.00008 0.00215 0.00030 0.00245 1.95290 A3 1.95322 -0.00009 -0.00033 -0.00014 -0.00046 1.95276 A4 1.84490 -0.00009 -0.00038 0.00042 0.00004 1.84494 A5 1.88935 0.00004 -0.00137 -0.00040 -0.00177 1.88758 A6 1.94067 0.00004 0.00135 0.00009 0.00144 1.94211 A7 2.12684 0.00009 0.00019 -0.00011 0.00008 2.12693 A8 2.05932 -0.00004 0.00017 -0.00007 0.00011 2.05943 A9 2.09697 -0.00005 -0.00037 0.00018 -0.00019 2.09678 A10 2.09630 0.00003 -0.00007 0.00010 0.00003 2.09633 A11 1.84188 -0.00001 0.00075 0.00043 0.00118 1.84306 A12 1.80687 -0.00006 -0.00084 -0.00040 -0.00125 1.80562 A13 1.96468 0.00001 0.00041 0.00008 0.00048 1.96516 A14 1.94662 0.00002 -0.00035 -0.00034 -0.00069 1.94593 A15 1.77410 -0.00001 0.00007 0.00013 0.00020 1.77430 A16 1.90386 -0.00003 -0.00019 -0.00005 -0.00024 1.90362 A17 1.94751 0.00003 0.00021 0.00009 0.00030 1.94781 A18 1.94259 0.00006 0.00026 -0.00003 0.00023 1.94282 A19 1.88477 0.00000 -0.00003 -0.00004 -0.00007 1.88469 A20 1.88645 -0.00002 -0.00015 0.00000 -0.00014 1.88631 A21 1.89680 -0.00004 -0.00012 0.00003 -0.00010 1.89671 D1 1.85548 0.00003 -0.01364 -0.00287 -0.01651 1.83898 D2 -1.27564 0.00002 -0.01324 -0.00321 -0.01646 -1.29210 D3 -2.40871 -0.00003 -0.01393 -0.00236 -0.01629 -2.42500 D4 0.74335 -0.00004 -0.01353 -0.00271 -0.01624 0.72711 D5 -0.21917 0.00002 -0.01071 -0.00212 -0.01283 -0.23199 D6 2.93289 0.00001 -0.01032 -0.00246 -0.01278 2.92012 D7 -3.02508 0.00001 0.00548 0.00224 0.00773 -3.01736 D8 -0.78348 0.00004 0.00672 0.00285 0.00957 -0.77390 D9 1.07361 0.00000 0.00674 0.00299 0.00974 1.08335 D10 0.10582 0.00002 0.00508 0.00260 0.00768 0.11350 D11 2.34743 0.00005 0.00632 0.00320 0.00952 2.35695 D12 -2.07867 0.00001 0.00634 0.00335 0.00969 -2.06898 D13 -3.14059 0.00001 -0.00052 0.00000 -0.00052 -3.14111 D14 -1.05965 0.00001 -0.00056 -0.00002 -0.00058 -1.06024 D15 1.06260 0.00002 -0.00038 0.00005 -0.00033 1.06227 D16 0.95771 -0.00001 -0.00197 -0.00080 -0.00278 0.95493 D17 3.03864 -0.00001 -0.00201 -0.00083 -0.00284 3.03580 D18 -1.12229 0.00000 -0.00183 -0.00076 -0.00259 -1.12488 D19 -1.02356 -0.00002 -0.00209 -0.00080 -0.00290 -1.02646 D20 1.05737 -0.00002 -0.00213 -0.00083 -0.00296 1.05442 D21 -3.10356 -0.00001 -0.00195 -0.00076 -0.00271 -3.10627 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.029865 0.001800 NO RMS Displacement 0.007445 0.001200 NO Predicted change in Energy=-8.846845D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004961 0.000570 0.001049 2 6 0 -0.003920 0.016683 1.475293 3 6 0 1.244028 0.001400 2.250115 4 6 0 1.200714 -0.144654 3.767185 5 1 0 2.221596 -0.133406 4.156158 6 1 0 0.651865 0.677465 4.235343 7 1 0 0.735224 -1.089697 4.062624 8 1 0 1.884587 -0.761274 1.767618 9 1 0 1.748757 0.943624 1.946004 10 35 0 -1.612764 0.039761 2.331899 11 1 0 -0.303500 -1.012889 -0.321647 12 1 0 -0.759022 0.678322 -0.414410 13 1 0 0.986238 0.210489 -0.409448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474332 0.000000 3 C 2.572600 1.468999 0.000000 4 C 3.957085 2.594213 1.524700 0.000000 5 H 4.715976 3.487475 2.146348 1.092532 0.000000 6 H 4.338070 2.912828 2.179186 1.093748 1.768569 7 H 4.270005 2.909415 2.175906 1.094107 1.769899 8 H 2.696584 2.063282 1.106703 2.201402 2.492572 9 H 2.783474 2.037809 1.111315 2.191210 2.503667 10 Br 2.831860 1.822824 2.858220 3.163813 4.249732 11 H 1.104697 2.092548 3.168215 4.442413 5.215394 12 H 1.095702 2.139841 3.401489 4.690798 5.516618 13 H 1.093183 2.137807 2.680196 4.197188 4.742270 6 7 8 9 10 6 H 0.000000 7 H 1.777538 0.000000 8 H 3.111148 2.587654 0.000000 9 H 2.552467 3.105113 1.719579 0.000000 10 Br 3.026270 3.127960 3.632016 3.502244 0.000000 11 H 4.953401 4.506294 3.035797 3.630695 3.140629 12 H 4.859096 5.040089 3.717843 3.454113 2.945988 13 H 4.680166 4.664003 2.547738 2.582069 3.781394 11 12 13 11 H 0.000000 12 H 1.753938 0.000000 13 H 1.779827 1.806882 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030308 2.173255 0.029005 2 6 0 -0.337347 0.746295 -0.018618 3 6 0 -1.738598 0.307577 -0.063131 4 6 0 -2.080304 -1.173880 0.051901 5 1 0 -3.164668 -1.295395 -0.003013 6 1 0 -1.633858 -1.754347 -0.760521 7 1 0 -1.740198 -1.587567 1.005977 8 1 0 -2.267909 0.925547 0.687025 9 1 0 -2.114625 0.739426 -1.015565 10 35 0 1.007009 -0.484635 -0.004234 11 1 0 0.360192 2.398941 1.058859 12 1 0 0.889857 2.395348 -0.613188 13 1 0 -0.818438 2.820793 -0.206312 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8670796 2.5253411 1.5730161 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 332.1105222022 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 7.46D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/402271/Gau-20470.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000243 0.000376 -0.000055 Ang= 0.05 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17180724. 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) = -2728.64842878 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000042880 -0.000029160 0.000091190 2 6 0.000017065 0.000024383 -0.000076027 3 6 0.000013383 -0.000122885 -0.000026209 4 6 -0.000013916 0.000011445 0.000013313 5 1 -0.000008726 -0.000003995 -0.000004560 6 1 -0.000000422 -0.000008906 0.000006155 7 1 -0.000006438 -0.000003048 0.000004457 8 1 -0.000000048 0.000063774 0.000008670 9 1 -0.000037935 0.000044494 0.000006587 10 35 0.000034433 0.000011277 -0.000012800 11 1 -0.000023572 0.000025711 -0.000009663 12 1 -0.000013465 -0.000011410 -0.000017377 13 1 -0.000003238 -0.000001681 0.000016264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122885 RMS 0.000034240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085045 RMS 0.000020670 Search for a local minimum. Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.17D-06 DEPred=-8.85D-08 R= 2.45D+01 TightC=F SS= 1.41D+00 RLast= 4.43D-02 DXNew= 5.0454D-01 1.3277D-01 Trust test= 2.45D+01 RLast= 4.43D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00038 0.00401 0.01011 0.02685 0.03370 Eigenvalues --- 0.04939 0.05458 0.05758 0.06043 0.06833 Eigenvalues --- 0.11187 0.13883 0.15655 0.15956 0.16008 Eigenvalues --- 0.16015 0.16117 0.17275 0.21858 0.24193 Eigenvalues --- 0.24755 0.27073 0.29965 0.30355 0.31338 Eigenvalues --- 0.31763 0.32177 0.33407 0.33971 0.34044 Eigenvalues --- 0.34447 0.35768 0.45365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.90218912D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.29678 -1.76175 0.04509 1.84566 -1.42578 Iteration 1 RMS(Cart)= 0.00646990 RMS(Int)= 0.00001743 Iteration 2 RMS(Cart)= 0.00002218 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78608 -0.00009 -0.00107 0.00022 -0.00085 2.78523 R2 2.08758 -0.00001 0.00013 0.00018 0.00031 2.08789 R3 2.07058 0.00001 -0.00029 0.00008 -0.00021 2.07037 R4 2.06582 -0.00001 -0.00002 0.00013 0.00011 2.06592 R5 2.77600 -0.00003 0.00012 -0.00011 0.00001 2.77601 R6 3.44464 -0.00004 -0.00031 0.00003 -0.00028 3.44435 R7 2.88127 0.00002 0.00016 0.00003 0.00020 2.88146 R8 2.09137 -0.00005 -0.00044 -0.00012 -0.00056 2.09081 R9 2.10008 0.00002 0.00012 0.00014 0.00027 2.10035 R10 2.06459 -0.00001 -0.00004 0.00000 -0.00003 2.06455 R11 2.06689 -0.00001 -0.00007 0.00001 -0.00005 2.06683 R12 2.06756 0.00000 0.00002 0.00003 0.00005 2.06761 A1 1.87791 0.00001 -0.00091 -0.00038 -0.00129 1.87662 A2 1.95290 0.00002 0.00143 0.00029 0.00172 1.95463 A3 1.95276 -0.00001 -0.00016 -0.00010 -0.00026 1.95250 A4 1.84494 -0.00003 -0.00034 0.00029 -0.00005 1.84489 A5 1.88758 0.00001 -0.00098 -0.00029 -0.00126 1.88632 A6 1.94211 0.00001 0.00077 0.00017 0.00094 1.94305 A7 2.12693 0.00003 0.00014 -0.00004 0.00010 2.12702 A8 2.05943 0.00000 0.00010 0.00008 0.00018 2.05961 A9 2.09678 -0.00003 -0.00024 -0.00003 -0.00027 2.09651 A10 2.09633 0.00000 0.00012 -0.00023 -0.00011 2.09622 A11 1.84306 0.00001 0.00107 0.00048 0.00155 1.84462 A12 1.80562 -0.00003 -0.00121 -0.00047 -0.00168 1.80395 A13 1.96516 0.00000 0.00044 0.00027 0.00071 1.96587 A14 1.94593 0.00001 -0.00065 -0.00024 -0.00089 1.94505 A15 1.77430 0.00000 0.00016 0.00023 0.00039 1.77469 A16 1.90362 -0.00001 -0.00015 -0.00010 -0.00025 1.90337 A17 1.94781 0.00001 0.00028 0.00006 0.00034 1.94814 A18 1.94282 0.00001 0.00014 -0.00010 0.00004 1.94286 A19 1.88469 0.00000 -0.00006 0.00003 -0.00003 1.88466 A20 1.88631 0.00000 -0.00013 0.00008 -0.00006 1.88625 A21 1.89671 -0.00001 -0.00009 0.00004 -0.00005 1.89666 D1 1.83898 0.00002 -0.00808 -0.00237 -0.01045 1.82852 D2 -1.29210 0.00002 -0.00835 -0.00258 -0.01093 -1.30303 D3 -2.42500 0.00000 -0.00826 -0.00209 -0.01035 -2.43535 D4 0.72711 0.00000 -0.00853 -0.00230 -0.01083 0.71629 D5 -0.23199 0.00001 -0.00623 -0.00172 -0.00795 -0.23994 D6 2.92012 0.00001 -0.00650 -0.00192 -0.00842 2.91169 D7 -3.01736 0.00001 0.00607 0.00237 0.00845 -3.00891 D8 -0.77390 0.00003 0.00783 0.00303 0.01086 -0.76304 D9 1.08335 0.00002 0.00792 0.00327 0.01119 1.09454 D10 0.11350 0.00001 0.00635 0.00259 0.00894 0.12244 D11 2.35695 0.00003 0.00811 0.00324 0.01135 2.36830 D12 -2.06898 0.00003 0.00820 0.00348 0.01168 -2.05731 D13 -3.14111 0.00001 -0.00064 0.00010 -0.00054 3.14154 D14 -1.06024 0.00001 -0.00064 0.00010 -0.00054 -1.06077 D15 1.06227 0.00002 -0.00046 0.00012 -0.00034 1.06193 D16 0.95493 -0.00001 -0.00278 -0.00067 -0.00345 0.95148 D17 3.03580 -0.00001 -0.00278 -0.00067 -0.00344 3.03236 D18 -1.12488 -0.00001 -0.00260 -0.00064 -0.00324 -1.12812 D19 -1.02646 -0.00002 -0.00284 -0.00097 -0.00381 -1.03026 D20 1.05442 -0.00002 -0.00284 -0.00096 -0.00380 1.05062 D21 -3.10627 -0.00001 -0.00266 -0.00094 -0.00360 -3.10987 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.028064 0.001800 NO RMS Displacement 0.006469 0.001200 NO Predicted change in Energy=-4.551887D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005250 -0.001168 0.001392 2 6 0 -0.003894 0.020715 1.475109 3 6 0 1.244039 0.003279 2.249919 4 6 0 1.200549 -0.147743 3.766602 5 1 0 2.221478 -0.137997 4.155440 6 1 0 0.651938 0.672805 4.237719 7 1 0 0.734976 -1.093736 4.058948 8 1 0 1.886886 -0.755310 1.764707 9 1 0 1.745781 0.948584 1.949939 10 35 0 -1.612189 0.054612 2.332068 11 1 0 -0.297660 -1.018286 -0.315924 12 1 0 -0.763008 0.669710 -0.418188 13 1 0 0.985195 0.210929 -0.409949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473880 0.000000 3 C 2.572278 1.469004 0.000000 4 C 3.956291 2.594225 1.524804 0.000000 5 H 4.715205 3.487355 2.146243 1.092514 0.000000 6 H 4.339654 2.913306 2.179495 1.093720 1.768510 7 H 4.266778 2.909321 2.176045 1.094133 1.769869 8 H 2.694102 2.064251 1.106409 2.201768 2.491713 9 H 2.786571 2.036607 1.111456 2.190770 2.504232 10 Br 2.831504 1.822674 2.857870 3.163910 4.249563 11 H 1.104863 2.091321 3.162908 4.435031 5.207117 12 H 1.095592 2.140566 3.404580 4.694279 5.520655 13 H 1.093238 2.137271 2.680489 4.197453 4.742671 6 7 8 9 10 6 H 0.000000 7 H 1.777504 0.000000 8 H 3.111334 2.589395 0.000000 9 H 2.550781 3.104950 1.719732 0.000000 10 Br 3.023233 3.132092 3.636124 3.495879 0.000000 11 H 4.949464 4.495724 3.028271 3.630202 3.144990 12 H 4.866164 5.039687 3.717210 3.461188 2.943359 13 H 4.682437 4.662167 2.544758 2.586832 3.780145 11 12 13 11 H 0.000000 12 H 1.753949 0.000000 13 H 1.779193 1.807419 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029620 2.172835 0.031299 2 6 0 -0.337318 0.746259 -0.019287 3 6 0 -1.738274 0.306988 -0.067596 4 6 0 -2.080144 -1.173887 0.055532 5 1 0 -3.164249 -1.295762 -0.003208 6 1 0 -1.630289 -1.759744 -0.751081 7 1 0 -1.744169 -1.581337 1.013776 8 1 0 -2.273066 0.930535 0.673571 9 1 0 -2.107377 0.730844 -1.026472 10 35 0 1.007128 -0.484345 -0.004541 11 1 0 0.346565 2.398324 1.065428 12 1 0 0.896793 2.396045 -0.599979 13 1 0 -0.817006 2.819996 -0.212782 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8680473 2.5252703 1.5733443 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 332.1332760035 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 7.46D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/402271/Gau-20470.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000266 0.000329 -0.000127 Ang= 0.05 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17180724. 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) = -2728.64843037 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000019389 -0.000054098 -0.000124677 2 6 -0.000004103 0.000041964 0.000096401 3 6 -0.000001352 -0.000109164 -0.000033332 4 6 0.000007254 0.000005298 0.000024081 5 1 0.000002253 0.000002993 0.000008574 6 1 -0.000002227 -0.000001041 -0.000005247 7 1 -0.000005346 0.000000496 -0.000025156 8 1 0.000017867 0.000022812 0.000012629 9 1 -0.000007029 0.000061926 0.000016952 10 35 -0.000058454 0.000002107 0.000019800 11 1 0.000010311 0.000007064 0.000002527 12 1 0.000031511 0.000014174 0.000021242 13 1 -0.000010075 0.000005469 -0.000013794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124677 RMS 0.000037725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109831 RMS 0.000023246 Search for a local minimum. Step number 10 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.59D-06 DEPred=-4.55D-07 R= 3.48D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 5.0454D-01 1.0979D-01 Trust test= 3.48D+00 RLast= 3.66D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00033 0.00313 0.00524 0.02684 0.03221 Eigenvalues --- 0.05030 0.05475 0.05764 0.06764 0.06838 Eigenvalues --- 0.11219 0.13829 0.15859 0.15964 0.16007 Eigenvalues --- 0.16062 0.16142 0.17498 0.21896 0.24179 Eigenvalues --- 0.25028 0.27194 0.30047 0.30359 0.31294 Eigenvalues --- 0.31568 0.32230 0.33521 0.33990 0.34059 Eigenvalues --- 0.34462 0.35951 0.57874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.76283232D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.63400 -1.89165 -0.81862 2.12016 -1.04389 Iteration 1 RMS(Cart)= 0.00622966 RMS(Int)= 0.00001400 Iteration 2 RMS(Cart)= 0.00001821 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78523 0.00011 -0.00014 0.00016 0.00002 2.78525 R2 2.08789 -0.00001 -0.00005 0.00020 0.00015 2.08804 R3 2.07037 -0.00002 -0.00032 0.00013 -0.00019 2.07018 R4 2.06592 -0.00001 -0.00002 0.00008 0.00006 2.06598 R5 2.77601 0.00002 0.00003 0.00004 0.00007 2.77608 R6 3.44435 0.00006 0.00017 -0.00002 0.00015 3.44450 R7 2.88146 0.00000 0.00012 0.00011 0.00023 2.88169 R8 2.09081 -0.00001 -0.00057 0.00002 -0.00055 2.09026 R9 2.10035 0.00004 0.00043 0.00012 0.00054 2.10089 R10 2.06455 0.00001 -0.00001 0.00002 0.00001 2.06456 R11 2.06683 0.00000 -0.00007 0.00001 -0.00007 2.06676 R12 2.06761 -0.00001 -0.00001 0.00001 0.00001 2.06762 A1 1.87662 0.00000 -0.00057 -0.00021 -0.00078 1.87584 A2 1.95463 -0.00003 0.00069 -0.00002 0.00067 1.95530 A3 1.95250 0.00003 0.00009 -0.00013 -0.00005 1.95246 A4 1.84489 0.00002 0.00043 0.00007 0.00050 1.84539 A5 1.88632 -0.00001 -0.00088 0.00013 -0.00075 1.88557 A6 1.94305 -0.00001 0.00017 0.00016 0.00033 1.94338 A7 2.12702 -0.00003 -0.00011 -0.00002 -0.00013 2.12689 A8 2.05961 0.00001 0.00021 -0.00015 0.00006 2.05967 A9 2.09651 0.00003 -0.00009 0.00017 0.00007 2.09658 A10 2.09622 0.00001 -0.00018 0.00015 -0.00003 2.09619 A11 1.84462 0.00002 0.00177 0.00013 0.00190 1.84652 A12 1.80395 -0.00001 -0.00175 -0.00016 -0.00191 1.80203 A13 1.96587 -0.00001 0.00069 0.00000 0.00069 1.96656 A14 1.94505 -0.00001 -0.00112 -0.00012 -0.00124 1.94380 A15 1.77469 0.00001 0.00061 -0.00003 0.00058 1.77527 A16 1.90337 0.00001 -0.00014 0.00011 -0.00003 1.90334 A17 1.94814 0.00000 0.00028 -0.00004 0.00024 1.94838 A18 1.94286 -0.00003 -0.00033 -0.00007 -0.00040 1.94246 A19 1.88466 0.00000 0.00000 -0.00001 -0.00001 1.88465 A20 1.88625 0.00001 0.00012 0.00000 0.00012 1.88637 A21 1.89666 0.00002 0.00008 0.00002 0.00009 1.89675 D1 1.82852 0.00001 -0.00483 -0.00045 -0.00528 1.82324 D2 -1.30303 0.00001 -0.00556 -0.00046 -0.00601 -1.30904 D3 -2.43535 0.00001 -0.00428 -0.00050 -0.00478 -2.44013 D4 0.71629 0.00002 -0.00501 -0.00050 -0.00551 0.71078 D5 -0.23994 0.00000 -0.00345 -0.00040 -0.00385 -0.24379 D6 2.91169 0.00000 -0.00417 -0.00040 -0.00458 2.90712 D7 -3.00891 0.00001 0.00832 0.00071 0.00902 -2.99988 D8 -0.76304 0.00001 0.01086 0.00095 0.01182 -0.75123 D9 1.09454 0.00003 0.01148 0.00091 0.01239 1.10692 D10 0.12244 0.00001 0.00906 0.00071 0.00977 0.13220 D11 2.36830 0.00001 0.01161 0.00095 0.01256 2.38086 D12 -2.05731 0.00003 0.01222 0.00091 0.01313 -2.04418 D13 3.14154 0.00001 -0.00027 0.00002 -0.00026 3.14128 D14 -1.06077 0.00001 -0.00018 0.00005 -0.00014 -1.06091 D15 1.06193 0.00001 -0.00012 -0.00001 -0.00014 1.06180 D16 0.95148 -0.00001 -0.00343 -0.00032 -0.00374 0.94774 D17 3.03236 -0.00001 -0.00334 -0.00029 -0.00362 3.02874 D18 -1.12812 -0.00001 -0.00328 -0.00034 -0.00362 -1.13175 D19 -1.03026 -0.00001 -0.00390 -0.00020 -0.00411 -1.03437 D20 1.05062 0.00000 -0.00382 -0.00017 -0.00399 1.04663 D21 -3.10987 -0.00001 -0.00376 -0.00023 -0.00399 -3.11385 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.026175 0.001800 NO RMS Displacement 0.006230 0.001200 NO Predicted change in Energy=-2.013126D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005401 -0.003779 0.001470 2 6 0 -0.003979 0.024207 1.475094 3 6 0 1.244009 0.005607 2.249855 4 6 0 1.200671 -0.150827 3.766114 5 1 0 2.221608 -0.141431 4.154957 6 1 0 0.651204 0.667306 4.240339 7 1 0 0.736092 -1.098468 4.054690 8 1 0 1.890277 -0.747776 1.761743 9 1 0 1.741391 0.955024 1.954573 10 35 0 -1.612150 0.068463 2.331983 11 1 0 -0.296112 -1.023028 -0.310803 12 1 0 -0.763768 0.664128 -0.421470 13 1 0 0.984999 0.206967 -0.410762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473891 0.000000 3 C 2.572226 1.469039 0.000000 4 C 3.955853 2.594338 1.524924 0.000000 5 H 4.714867 3.487454 2.146330 1.092520 0.000000 6 H 4.341601 2.913661 2.179746 1.093684 1.768479 7 H 4.263419 2.909023 2.175866 1.094136 1.769952 8 H 2.691781 2.065510 1.106120 2.202137 2.490965 9 H 2.790196 2.035347 1.111743 2.190198 2.504898 10 Br 2.831634 1.822753 2.858031 3.164930 4.250293 11 H 1.104941 2.090806 3.160226 4.429712 5.201840 12 H 1.095491 2.140966 3.405994 4.696704 5.523140 13 H 1.093270 2.137272 2.680767 4.197717 4.743034 6 7 8 9 10 6 H 0.000000 7 H 1.777535 0.000000 8 H 3.111462 2.590894 0.000000 9 H 2.548729 3.104505 1.720139 0.000000 10 Br 3.020465 3.137465 3.641210 3.489221 0.000000 11 H 4.946467 4.486498 3.025146 3.632634 3.147638 12 H 4.871819 5.039080 3.715353 3.464970 2.942120 13 H 4.685731 4.659010 2.539851 2.593555 3.779816 11 12 13 11 H 0.000000 12 H 1.754264 0.000000 13 H 1.778798 1.807566 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028305 2.172693 0.033932 2 6 0 -0.337595 0.745955 -0.019837 3 6 0 -1.738236 0.306042 -0.072342 4 6 0 -2.080458 -1.174134 0.059404 5 1 0 -3.164245 -1.296625 -0.003849 6 1 0 -1.626534 -1.765705 -0.740685 7 1 0 -1.749097 -1.574409 1.022272 8 1 0 -2.279187 0.935504 0.658855 9 1 0 -2.099579 0.720985 -1.038378 10 35 0 1.007624 -0.483918 -0.004861 11 1 0 0.337138 2.397232 1.070801 12 1 0 0.899729 2.397245 -0.590805 13 1 0 -0.817166 2.819563 -0.215021 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8686847 2.5238798 1.5731465 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 332.1110506443 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 7.46D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/402271/Gau-20470.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000288 0.000287 -0.000214 Ang= 0.05 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17180724. 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) = -2728.64843158 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000007131 -0.000024110 -0.000081799 2 6 0.000010565 0.000011379 0.000071035 3 6 -0.000011182 -0.000022483 -0.000019685 4 6 -0.000006834 -0.000000458 0.000009373 5 1 -0.000003156 0.000002574 0.000000754 6 1 -0.000008877 -0.000000173 -0.000001878 7 1 -0.000003790 -0.000002850 -0.000009959 8 1 0.000006270 0.000002310 0.000003915 9 1 -0.000000036 0.000018499 0.000006430 10 35 -0.000018612 -0.000005039 0.000007940 11 1 0.000011532 0.000004558 0.000005453 12 1 0.000017745 0.000007888 0.000012198 13 1 -0.000000756 0.000007905 -0.000003777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081799 RMS 0.000020032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062463 RMS 0.000011440 Search for a local minimum. Step number 11 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.21D-06 DEPred=-2.01D-07 R= 6.00D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 5.0454D-01 9.7435D-02 Trust test= 6.00D+00 RLast= 3.25D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00036 0.00207 0.00450 0.02713 0.03192 Eigenvalues --- 0.05015 0.05471 0.05765 0.06741 0.07073 Eigenvalues --- 0.11196 0.13831 0.15937 0.15956 0.16012 Eigenvalues --- 0.16017 0.16109 0.17228 0.21971 0.24171 Eigenvalues --- 0.25040 0.27016 0.30031 0.30380 0.31273 Eigenvalues --- 0.31591 0.32229 0.33477 0.33991 0.34047 Eigenvalues --- 0.34459 0.36031 0.48804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.20273215D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06876 0.19890 -0.65682 0.41535 -0.02618 Iteration 1 RMS(Cart)= 0.00103129 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78525 0.00006 0.00020 0.00002 0.00022 2.78547 R2 2.08804 -0.00001 -0.00008 -0.00001 -0.00009 2.08794 R3 2.07018 -0.00001 0.00003 0.00000 0.00004 2.07021 R4 2.06598 0.00000 -0.00002 0.00000 -0.00003 2.06596 R5 2.77608 -0.00002 -0.00004 -0.00004 -0.00008 2.77600 R6 3.44450 0.00002 0.00010 -0.00001 0.00009 3.44459 R7 2.88169 -0.00001 -0.00002 0.00002 0.00000 2.88169 R8 2.09026 0.00000 -0.00001 0.00000 -0.00002 2.09025 R9 2.10089 0.00001 0.00008 0.00001 0.00008 2.10097 R10 2.06456 0.00000 0.00001 -0.00001 0.00000 2.06456 R11 2.06676 0.00000 0.00000 0.00000 0.00000 2.06676 R12 2.06762 0.00000 -0.00001 0.00001 0.00000 2.06762 A1 1.87584 -0.00001 0.00028 -0.00004 0.00024 1.87608 A2 1.95530 -0.00002 -0.00036 -0.00005 -0.00041 1.95488 A3 1.95246 0.00001 0.00010 -0.00004 0.00005 1.95251 A4 1.84539 0.00002 0.00004 0.00003 0.00007 1.84546 A5 1.88557 0.00000 0.00022 0.00008 0.00031 1.88588 A6 1.94338 0.00000 -0.00024 0.00002 -0.00021 1.94317 A7 2.12689 -0.00001 -0.00002 0.00001 -0.00002 2.12688 A8 2.05967 0.00001 0.00002 -0.00002 -0.00001 2.05966 A9 2.09658 0.00000 0.00001 0.00002 0.00003 2.09661 A10 2.09619 -0.00002 -0.00005 -0.00001 -0.00006 2.09613 A11 1.84652 0.00001 0.00011 0.00003 0.00014 1.84666 A12 1.80203 0.00001 -0.00011 -0.00001 -0.00012 1.80191 A13 1.96656 0.00000 0.00005 0.00001 0.00006 1.96662 A14 1.94380 0.00000 -0.00007 0.00000 -0.00007 1.94373 A15 1.77527 0.00000 0.00008 -0.00002 0.00006 1.77533 A16 1.90334 0.00000 0.00002 -0.00002 0.00000 1.90335 A17 1.94838 0.00000 -0.00001 0.00000 -0.00001 1.94837 A18 1.94246 -0.00001 -0.00011 0.00001 -0.00010 1.94236 A19 1.88465 0.00000 0.00002 0.00001 0.00003 1.88468 A20 1.88637 0.00001 0.00005 0.00000 0.00005 1.88642 A21 1.89675 0.00001 0.00003 0.00000 0.00003 1.89678 D1 1.82324 0.00000 0.00253 0.00004 0.00257 1.82581 D2 -1.30904 0.00000 0.00237 0.00003 0.00239 -1.30665 D3 -2.44013 0.00001 0.00255 0.00003 0.00258 -2.43755 D4 0.71078 0.00001 0.00238 0.00002 0.00240 0.71318 D5 -0.24379 0.00000 0.00203 -0.00002 0.00201 -0.24178 D6 2.90712 0.00000 0.00186 -0.00003 0.00183 2.90895 D7 -2.99988 0.00000 0.00008 0.00000 0.00009 -2.99980 D8 -0.75123 0.00000 0.00023 0.00003 0.00026 -0.75097 D9 1.10692 0.00001 0.00031 0.00001 0.00032 1.10724 D10 0.13220 0.00000 0.00025 0.00002 0.00027 0.13247 D11 2.38086 0.00000 0.00040 0.00004 0.00044 2.38130 D12 -2.04418 0.00001 0.00048 0.00003 0.00050 -2.04367 D13 3.14128 0.00000 0.00005 0.00010 0.00014 3.14142 D14 -1.06091 0.00000 0.00008 0.00010 0.00017 -1.06074 D15 1.06180 0.00000 0.00004 0.00010 0.00014 1.06193 D16 0.94774 0.00000 -0.00013 0.00006 -0.00007 0.94767 D17 3.02874 0.00000 -0.00010 0.00006 -0.00004 3.02870 D18 -1.13175 0.00000 -0.00014 0.00007 -0.00007 -1.13182 D19 -1.03437 0.00000 -0.00021 0.00008 -0.00013 -1.03450 D20 1.04663 0.00000 -0.00018 0.00008 -0.00010 1.04653 D21 -3.11385 0.00000 -0.00022 0.00009 -0.00014 -3.11399 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003936 0.001800 NO RMS Displacement 0.001031 0.001200 YES Predicted change in Energy=-1.597767D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005311 -0.004122 0.001405 2 6 0 -0.003912 0.023879 1.475146 3 6 0 1.244052 0.005771 2.249874 4 6 0 1.200700 -0.150787 3.766121 5 1 0 2.221604 -0.140835 4.155037 6 1 0 0.650705 0.666991 4.240347 7 1 0 0.736625 -1.098734 4.054500 8 1 0 1.890815 -0.747137 1.761707 9 1 0 1.740821 0.955609 1.954750 10 35 0 -1.612148 0.067806 2.332024 11 1 0 -0.298195 -1.022620 -0.311116 12 1 0 -0.762329 0.665571 -0.421176 13 1 0 0.985414 0.205003 -0.410834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474008 0.000000 3 C 2.572279 1.468994 0.000000 4 C 3.955889 2.594256 1.524925 0.000000 5 H 4.714923 3.487387 2.146334 1.092520 0.000000 6 H 4.341588 2.913495 2.179738 1.093685 1.768497 7 H 4.263358 2.908904 2.175796 1.094135 1.769983 8 H 2.691845 2.065569 1.106111 2.202174 2.490994 9 H 2.790272 2.035248 1.111787 2.190184 2.504916 10 Br 2.831763 1.822798 2.858054 3.164890 4.250242 11 H 1.104893 2.091051 3.161452 4.430647 5.203215 12 H 1.095509 2.140795 3.405203 4.696102 5.522306 13 H 1.093257 2.137403 2.680663 4.197605 4.742884 6 7 8 9 10 6 H 0.000000 7 H 1.777556 0.000000 8 H 3.111478 2.590883 0.000000 9 H 2.548649 3.104462 1.720206 0.000000 10 Br 3.020137 3.137591 3.641449 3.488973 0.000000 11 H 4.946819 4.487232 3.027251 3.633886 3.146695 12 H 4.870982 5.038979 3.714821 3.463366 2.942724 13 H 4.686038 4.658416 2.538948 2.594232 3.780135 11 12 13 11 H 0.000000 12 H 1.754287 0.000000 13 H 1.778947 1.807438 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028138 2.172794 0.034041 2 6 0 -0.337698 0.745920 -0.019742 3 6 0 -1.738270 0.305955 -0.072400 4 6 0 -2.080360 -1.174242 0.059462 5 1 0 -3.164115 -1.296870 -0.004072 6 1 0 -1.626117 -1.765867 -0.740406 7 1 0 -1.749178 -1.574247 1.022502 8 1 0 -2.279511 0.935517 0.658484 9 1 0 -2.099317 0.720638 -1.038709 10 35 0 1.007649 -0.483882 -0.004868 11 1 0 0.339429 2.396987 1.070199 12 1 0 0.898078 2.397437 -0.592761 13 1 0 -0.817829 2.819709 -0.213044 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8685138 2.5238783 1.5731243 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 332.1075857941 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 7.46D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/402271/Gau-20470.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000024 -0.000027 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17180724. 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) = -2728.64843161 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000006762 0.000003332 -0.000012077 2 6 0.000006456 -0.000000257 0.000007311 3 6 -0.000007978 -0.000002669 0.000000227 4 6 -0.000002202 -0.000000422 0.000003270 5 1 -0.000005039 0.000000680 0.000003540 6 1 -0.000006728 -0.000003191 0.000000729 7 1 -0.000002398 -0.000002471 -0.000001469 8 1 0.000002687 0.000004415 0.000001721 9 1 -0.000001336 0.000002398 0.000002681 10 35 -0.000000721 -0.000005238 -0.000006517 11 1 0.000005318 0.000001162 -0.000001097 12 1 0.000002154 -0.000001798 -0.000002131 13 1 0.000003024 0.000004060 0.000003810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012077 RMS 0.000004209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005900 RMS 0.000001464 Search for a local minimum. Step number 12 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -3.20D-08 DEPred=-1.60D-08 R= 2.00D+00 Trust test= 2.00D+00 RLast= 5.79D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00034 0.00247 0.00444 0.02723 0.03180 Eigenvalues --- 0.05057 0.05455 0.05764 0.06603 0.07085 Eigenvalues --- 0.11158 0.13821 0.15173 0.15952 0.15956 Eigenvalues --- 0.16048 0.16105 0.16961 0.22219 0.24159 Eigenvalues --- 0.24813 0.26844 0.29764 0.30353 0.31214 Eigenvalues --- 0.31675 0.32188 0.32696 0.33963 0.34001 Eigenvalues --- 0.34358 0.34866 0.39581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.47196015D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.05304 -0.00683 -0.13347 0.18627 -0.09901 Iteration 1 RMS(Cart)= 0.00050538 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78547 0.00001 -0.00002 0.00003 0.00001 2.78548 R2 2.08794 0.00000 0.00002 0.00000 0.00003 2.08797 R3 2.07021 0.00000 -0.00002 -0.00001 -0.00003 2.07018 R4 2.06596 0.00000 0.00001 -0.00001 0.00000 2.06596 R5 2.77600 0.00000 0.00001 -0.00002 -0.00001 2.77599 R6 3.44459 0.00000 -0.00001 0.00000 -0.00001 3.44458 R7 2.88169 0.00000 0.00002 0.00000 0.00001 2.88170 R8 2.09025 0.00000 -0.00002 0.00000 -0.00003 2.09022 R9 2.10097 0.00000 0.00001 0.00000 0.00002 2.10099 R10 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R11 2.06676 0.00000 0.00000 0.00000 0.00000 2.06676 R12 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A1 1.87608 0.00000 -0.00010 -0.00005 -0.00016 1.87592 A2 1.95488 0.00000 0.00010 0.00003 0.00013 1.95502 A3 1.95251 0.00000 -0.00002 0.00000 -0.00002 1.95249 A4 1.84546 0.00000 0.00004 0.00001 0.00005 1.84551 A5 1.88588 0.00000 -0.00008 -0.00002 -0.00010 1.88577 A6 1.94317 0.00000 0.00006 0.00002 0.00009 1.94325 A7 2.12688 0.00000 -0.00001 0.00000 0.00000 2.12688 A8 2.05966 0.00000 0.00000 0.00000 0.00000 2.05966 A9 2.09661 0.00000 0.00001 -0.00001 0.00000 2.09661 A10 2.09613 0.00000 0.00001 -0.00001 0.00000 2.09612 A11 1.84666 0.00000 0.00008 0.00002 0.00010 1.84676 A12 1.80191 0.00000 -0.00007 -0.00001 -0.00009 1.80183 A13 1.96662 0.00000 0.00002 0.00001 0.00003 1.96665 A14 1.94373 0.00000 -0.00005 -0.00001 -0.00006 1.94367 A15 1.77533 0.00000 0.00002 0.00000 0.00002 1.77535 A16 1.90335 0.00000 0.00000 0.00000 0.00000 1.90334 A17 1.94837 0.00000 0.00001 0.00000 0.00001 1.94838 A18 1.94236 0.00000 0.00000 -0.00001 -0.00002 1.94235 A19 1.88468 0.00000 0.00000 0.00000 0.00000 1.88468 A20 1.88642 0.00000 0.00000 0.00001 0.00001 1.88643 A21 1.89678 0.00000 0.00000 0.00000 0.00000 1.89679 D1 1.82581 0.00000 -0.00083 -0.00030 -0.00113 1.82468 D2 -1.30665 0.00000 -0.00083 -0.00027 -0.00110 -1.30775 D3 -2.43755 0.00000 -0.00079 -0.00030 -0.00110 -2.43865 D4 0.71318 0.00000 -0.00079 -0.00028 -0.00107 0.71211 D5 -0.24178 0.00000 -0.00065 -0.00024 -0.00089 -0.24267 D6 2.90895 0.00000 -0.00064 -0.00022 -0.00086 2.90809 D7 -2.99980 0.00000 0.00045 0.00009 0.00054 -2.99926 D8 -0.75097 0.00000 0.00056 0.00012 0.00068 -0.75029 D9 1.10724 0.00000 0.00058 0.00012 0.00070 1.10794 D10 0.13247 0.00000 0.00045 0.00006 0.00051 0.13298 D11 2.38130 0.00000 0.00056 0.00009 0.00065 2.38195 D12 -2.04367 0.00000 0.00057 0.00009 0.00067 -2.04301 D13 3.14142 0.00000 -0.00001 0.00004 0.00003 3.14146 D14 -1.06074 0.00000 -0.00001 0.00004 0.00004 -1.06070 D15 1.06193 0.00000 0.00000 0.00004 0.00004 1.06197 D16 0.94767 0.00000 -0.00015 0.00001 -0.00014 0.94753 D17 3.02870 0.00000 -0.00015 0.00001 -0.00014 3.02856 D18 -1.13182 0.00000 -0.00014 0.00000 -0.00014 -1.13196 D19 -1.03450 0.00000 -0.00015 0.00000 -0.00015 -1.03465 D20 1.04653 0.00000 -0.00015 0.00001 -0.00014 1.04638 D21 -3.11399 0.00000 -0.00015 0.00000 -0.00014 -3.11413 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002075 0.001800 NO RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-1.249566D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005345 -0.004182 0.001410 2 6 0 -0.003918 0.024211 1.475148 3 6 0 1.244048 0.005851 2.249860 4 6 0 1.200689 -0.150995 3.766085 5 1 0 2.221594 -0.141169 4.154998 6 1 0 0.650735 0.666712 4.240478 7 1 0 0.736568 -1.098979 4.054265 8 1 0 1.890872 -0.746881 1.761534 9 1 0 1.740746 0.955815 1.954983 10 35 0 -1.612123 0.068904 2.332034 11 1 0 -0.297478 -1.023046 -0.310667 12 1 0 -0.762814 0.664795 -0.421451 13 1 0 0.985267 0.205357 -0.410894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474013 0.000000 3 C 2.572277 1.468991 0.000000 4 C 3.955863 2.594256 1.524932 0.000000 5 H 4.714904 3.487384 2.146337 1.092519 0.000000 6 H 4.341686 2.913490 2.179752 1.093683 1.768496 7 H 4.263174 2.908903 2.175791 1.094135 1.769986 8 H 2.691705 2.065630 1.106097 2.202194 2.490971 9 H 2.790497 2.035186 1.111798 2.190156 2.504927 10 Br 2.831764 1.822793 2.858048 3.164928 4.250261 11 H 1.104906 2.090947 3.160890 4.429998 5.202460 12 H 1.095492 2.140879 3.405526 4.696415 5.522695 13 H 1.093258 2.137394 2.680743 4.197684 4.742990 6 7 8 9 10 6 H 0.000000 7 H 1.777557 0.000000 8 H 3.111487 2.590947 0.000000 9 H 2.548567 3.104439 1.720214 0.000000 10 Br 3.019943 3.137894 3.641696 3.488626 0.000000 11 H 4.946444 4.486384 3.026410 3.633651 3.147144 12 H 4.871520 5.038957 3.714876 3.464094 2.942464 13 H 4.686152 4.658411 2.538961 2.594477 3.780041 11 12 13 11 H 0.000000 12 H 1.754315 0.000000 13 H 1.778892 1.807479 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028067 2.172786 0.034175 2 6 0 -0.337711 0.745900 -0.019813 3 6 0 -1.738259 0.305894 -0.072673 4 6 0 -2.080356 -1.174265 0.059686 5 1 0 -3.164089 -1.296939 -0.004123 6 1 0 -1.625862 -1.766214 -0.739798 7 1 0 -1.749452 -1.573855 1.022994 8 1 0 -2.279819 0.935779 0.657674 9 1 0 -2.098921 0.720084 -1.039349 10 35 0 1.007674 -0.483853 -0.004885 11 1 0 0.338085 2.396984 1.070728 12 1 0 0.898719 2.397466 -0.591592 13 1 0 -0.817676 2.819654 -0.213803 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8685532 2.5238281 1.5731250 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 332.1073430331 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 7.46D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/402271/Gau-20470.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000026 -0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17180724. 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) = -2728.64843165 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000002655 -0.000000703 -0.000003037 2 6 0.000002431 -0.000000871 -0.000000246 3 6 -0.000003027 0.000001404 0.000000387 4 6 -0.000003031 -0.000001017 0.000002197 5 1 -0.000004881 0.000000593 0.000003533 6 1 -0.000006626 -0.000003079 0.000000805 7 1 -0.000002381 -0.000002532 -0.000000980 8 1 0.000002016 0.000002940 0.000002040 9 1 -0.000001545 0.000002368 0.000003572 10 35 -0.000001847 -0.000005242 -0.000005472 11 1 0.000007149 0.000000696 -0.000002729 12 1 0.000003843 0.000001084 -0.000001548 13 1 0.000005244 0.000004360 0.000001478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007149 RMS 0.000003114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001628 RMS 0.000000520 Search for a local minimum. Step number 13 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -4.09D-08 DEPred=-1.25D-09 R= 3.27D+01 Trust test= 3.27D+01 RLast= 2.99D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00038 0.00229 0.00440 0.02714 0.03191 Eigenvalues --- 0.04988 0.05451 0.05763 0.06421 0.06779 Eigenvalues --- 0.11121 0.13766 0.14337 0.15942 0.15956 Eigenvalues --- 0.16063 0.16105 0.16854 0.22342 0.24053 Eigenvalues --- 0.24311 0.26721 0.29390 0.30355 0.31101 Eigenvalues --- 0.31581 0.32173 0.32868 0.33873 0.33987 Eigenvalues --- 0.34147 0.34618 0.38233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.54741826D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.83358 0.16441 0.00444 -0.01243 0.01000 Iteration 1 RMS(Cart)= 0.00014400 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78548 0.00000 0.00001 0.00000 0.00001 2.78549 R2 2.08797 0.00000 -0.00001 0.00000 -0.00001 2.08796 R3 2.07018 0.00000 0.00001 0.00000 0.00001 2.07019 R4 2.06596 0.00000 0.00000 0.00000 0.00000 2.06596 R5 2.77599 0.00000 0.00000 0.00000 0.00000 2.77599 R6 3.44458 0.00000 0.00000 0.00000 0.00000 3.44458 R7 2.88170 0.00000 0.00000 0.00000 0.00000 2.88170 R8 2.09022 0.00000 0.00001 0.00000 0.00001 2.09023 R9 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 R10 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R11 2.06676 0.00000 0.00000 0.00000 0.00000 2.06676 R12 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A1 1.87592 0.00000 0.00004 0.00000 0.00004 1.87596 A2 1.95502 0.00000 -0.00004 -0.00001 -0.00004 1.95497 A3 1.95249 0.00000 0.00001 -0.00001 0.00000 1.95249 A4 1.84551 0.00000 -0.00001 0.00000 0.00000 1.84550 A5 1.88577 0.00000 0.00003 0.00001 0.00004 1.88581 A6 1.94325 0.00000 -0.00002 0.00000 -0.00002 1.94323 A7 2.12688 0.00000 0.00000 0.00000 0.00000 2.12688 A8 2.05966 0.00000 0.00000 -0.00001 -0.00001 2.05965 A9 2.09661 0.00000 0.00000 0.00000 0.00001 2.09662 A10 2.09612 0.00000 0.00000 0.00001 0.00001 2.09613 A11 1.84676 0.00000 -0.00003 0.00000 -0.00003 1.84673 A12 1.80183 0.00000 0.00003 0.00000 0.00003 1.80185 A13 1.96665 0.00000 -0.00001 0.00000 -0.00001 1.96664 A14 1.94367 0.00000 0.00002 0.00000 0.00002 1.94369 A15 1.77535 0.00000 -0.00001 -0.00001 -0.00001 1.77533 A16 1.90334 0.00000 0.00000 0.00000 0.00000 1.90335 A17 1.94838 0.00000 0.00000 0.00000 0.00000 1.94838 A18 1.94235 0.00000 0.00000 0.00000 0.00000 1.94235 A19 1.88468 0.00000 0.00000 0.00000 0.00000 1.88468 A20 1.88643 0.00000 0.00000 0.00000 0.00000 1.88643 A21 1.89679 0.00000 0.00000 0.00000 0.00000 1.89678 D1 1.82468 0.00000 0.00027 0.00003 0.00031 1.82499 D2 -1.30775 0.00000 0.00027 0.00003 0.00030 -1.30745 D3 -2.43865 0.00000 0.00027 0.00003 0.00030 -2.43835 D4 0.71211 0.00000 0.00027 0.00003 0.00029 0.71240 D5 -0.24267 0.00000 0.00021 0.00002 0.00024 -0.24243 D6 2.90809 0.00000 0.00021 0.00002 0.00023 2.90832 D7 -2.99926 0.00000 -0.00015 -0.00001 -0.00016 -2.99942 D8 -0.75029 0.00000 -0.00019 -0.00001 -0.00020 -0.75049 D9 1.10794 0.00000 -0.00020 -0.00001 -0.00021 1.10773 D10 0.13298 0.00000 -0.00015 0.00000 -0.00015 0.13283 D11 2.38195 0.00000 -0.00019 0.00000 -0.00019 2.38176 D12 -2.04301 0.00000 -0.00020 -0.00001 -0.00021 -2.04321 D13 3.14146 0.00000 0.00000 0.00001 0.00001 3.14147 D14 -1.06070 0.00000 0.00000 0.00001 0.00001 -1.06069 D15 1.06197 0.00000 0.00000 0.00001 0.00001 1.06198 D16 0.94753 0.00000 0.00005 0.00001 0.00006 0.94759 D17 3.02856 0.00000 0.00005 0.00001 0.00006 3.02862 D18 -1.13196 0.00000 0.00005 0.00001 0.00006 -1.13190 D19 -1.03465 0.00000 0.00005 0.00002 0.00007 -1.03458 D20 1.04638 0.00000 0.00005 0.00002 0.00007 1.04645 D21 -3.11413 0.00000 0.00005 0.00002 0.00007 -3.11406 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000582 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-1.796339D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.474 -DE/DX = 0.0 ! ! R2 R(1,11) 1.1049 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.469 -DE/DX = 0.0 ! ! R6 R(2,10) 1.8228 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5249 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1061 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1118 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0925 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0937 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,11) 107.4823 -DE/DX = 0.0 ! ! A2 A(2,1,12) 112.0142 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.8695 -DE/DX = 0.0 ! ! A4 A(11,1,12) 105.7399 -DE/DX = 0.0 ! ! A5 A(11,1,13) 108.0467 -DE/DX = 0.0 ! ! A6 A(12,1,13) 111.3402 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.861 -DE/DX = 0.0 ! ! A8 A(1,2,10) 118.01 -DE/DX = 0.0 ! ! A9 A(3,2,10) 120.1269 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.099 -DE/DX = 0.0 ! ! A11 A(2,3,8) 105.8113 -DE/DX = 0.0 ! ! A12 A(2,3,9) 103.2371 -DE/DX = 0.0 ! ! A13 A(4,3,8) 112.6808 -DE/DX = 0.0 ! ! A14 A(4,3,9) 111.3643 -DE/DX = 0.0 ! ! A15 A(8,3,9) 101.7199 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.0535 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.6341 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.2882 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.9841 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.0844 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.6778 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 104.5466 -DE/DX = 0.0 ! ! D2 D(11,1,2,10) -74.9283 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -139.7243 -DE/DX = 0.0 ! ! D4 D(12,1,2,10) 40.8008 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -13.9039 -DE/DX = 0.0 ! ! D6 D(13,1,2,10) 166.6212 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -171.8448 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -42.9884 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) 63.4803 -DE/DX = 0.0 ! ! D10 D(10,2,3,4) 7.6192 -DE/DX = 0.0 ! ! D11 D(10,2,3,8) 136.4756 -DE/DX = 0.0 ! ! D12 D(10,2,3,9) -117.0557 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 179.9921 -DE/DX = 0.0 ! ! D14 D(2,3,4,6) -60.7736 -DE/DX = 0.0 ! ! D15 D(2,3,4,7) 60.8465 -DE/DX = 0.0 ! ! D16 D(8,3,4,5) 54.2894 -DE/DX = 0.0 ! ! D17 D(8,3,4,6) 173.5237 -DE/DX = 0.0 ! ! D18 D(8,3,4,7) -64.8563 -DE/DX = 0.0 ! ! D19 D(9,3,4,5) -59.281 -DE/DX = 0.0 ! ! D20 D(9,3,4,6) 59.9534 -DE/DX = 0.0 ! ! D21 D(9,3,4,7) -178.4266 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005345 -0.004182 0.001410 2 6 0 -0.003918 0.024211 1.475148 3 6 0 1.244048 0.005851 2.249860 4 6 0 1.200689 -0.150995 3.766085 5 1 0 2.221594 -0.141169 4.154998 6 1 0 0.650735 0.666712 4.240478 7 1 0 0.736568 -1.098979 4.054265 8 1 0 1.890872 -0.746881 1.761534 9 1 0 1.740746 0.955815 1.954983 10 35 0 -1.612123 0.068904 2.332034 11 1 0 -0.297478 -1.023046 -0.310667 12 1 0 -0.762814 0.664795 -0.421451 13 1 0 0.985267 0.205357 -0.410894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474013 0.000000 3 C 2.572277 1.468991 0.000000 4 C 3.955863 2.594256 1.524932 0.000000 5 H 4.714904 3.487384 2.146337 1.092519 0.000000 6 H 4.341686 2.913490 2.179752 1.093683 1.768496 7 H 4.263174 2.908903 2.175791 1.094135 1.769986 8 H 2.691705 2.065630 1.106097 2.202194 2.490971 9 H 2.790497 2.035186 1.111798 2.190156 2.504927 10 Br 2.831764 1.822793 2.858048 3.164928 4.250261 11 H 1.104906 2.090947 3.160890 4.429998 5.202460 12 H 1.095492 2.140879 3.405526 4.696415 5.522695 13 H 1.093258 2.137394 2.680743 4.197684 4.742990 6 7 8 9 10 6 H 0.000000 7 H 1.777557 0.000000 8 H 3.111487 2.590947 0.000000 9 H 2.548567 3.104439 1.720214 0.000000 10 Br 3.019943 3.137894 3.641696 3.488626 0.000000 11 H 4.946444 4.486384 3.026410 3.633651 3.147144 12 H 4.871520 5.038957 3.714876 3.464094 2.942464 13 H 4.686152 4.658411 2.538961 2.594477 3.780041 11 12 13 11 H 0.000000 12 H 1.754315 0.000000 13 H 1.778892 1.807479 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028067 2.172786 0.034175 2 6 0 -0.337711 0.745900 -0.019813 3 6 0 -1.738259 0.305894 -0.072673 4 6 0 -2.080356 -1.174265 0.059686 5 1 0 -3.164089 -1.296939 -0.004123 6 1 0 -1.625862 -1.766214 -0.739798 7 1 0 -1.749452 -1.573855 1.022994 8 1 0 -2.279819 0.935779 0.657674 9 1 0 -2.098921 0.720084 -1.039349 10 35 0 1.007674 -0.483853 -0.004885 11 1 0 0.338085 2.396984 1.070728 12 1 0 0.898719 2.397466 -0.591592 13 1 0 -0.817676 2.819654 -0.213803 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8685532 2.5238281 1.5731250 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.15622 -62.11787 -56.63860 -56.63561 -56.63409 Alpha occ. eigenvalues -- -10.54271 -10.41435 -10.40596 -10.35306 -8.82956 Alpha occ. eigenvalues -- -6.78273 -6.77379 -6.76779 -2.89930 -2.89743 Alpha occ. eigenvalues -- -2.89271 -2.88552 -2.88498 -1.09191 -0.98579 Alpha occ. eigenvalues -- -0.95022 -0.84638 -0.76036 -0.67441 -0.67254 Alpha occ. eigenvalues -- -0.66327 -0.62059 -0.59634 -0.56445 -0.54603 Alpha occ. eigenvalues -- -0.54339 -0.53443 -0.50512 Alpha virt. eigenvalues -- -0.32770 -0.19054 -0.09138 -0.05196 -0.04987 Alpha virt. eigenvalues -- -0.04198 -0.01708 -0.01439 0.00965 0.02070 Alpha virt. eigenvalues -- 0.03243 0.05267 0.08286 0.09460 0.21155 Alpha virt. eigenvalues -- 0.22813 0.23506 0.24658 0.25823 0.29002 Alpha virt. eigenvalues -- 0.29949 0.30918 0.37516 0.38430 0.41993 Alpha virt. eigenvalues -- 0.43916 0.46803 0.49665 0.51462 0.56960 Alpha virt. eigenvalues -- 0.58833 0.61706 0.65042 0.67435 0.68584 Alpha virt. eigenvalues -- 0.71019 0.72860 0.73851 0.76134 0.76595 Alpha virt. eigenvalues -- 0.77009 0.79100 0.82275 1.00395 1.14920 Alpha virt. eigenvalues -- 1.17293 1.34598 1.36249 1.38925 1.44777 Alpha virt. eigenvalues -- 1.61176 1.63880 1.68172 1.72451 1.74788 Alpha virt. eigenvalues -- 1.78707 1.91699 1.95722 1.98009 2.04381 Alpha virt. eigenvalues -- 2.08570 2.13905 2.17113 2.18815 2.37442 Alpha virt. eigenvalues -- 2.47990 2.51957 3.83069 4.00736 4.09180 Alpha virt. eigenvalues -- 4.25795 8.38640 73.01881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.239074 0.344135 -0.057504 0.003741 -0.000086 -0.000001 2 C 0.344135 4.904008 0.345693 -0.044365 0.004779 -0.007320 3 C -0.057504 0.345693 5.188832 0.350719 -0.023510 -0.031007 4 C 0.003741 -0.044365 0.350719 5.073194 0.374775 0.381747 5 H -0.000086 0.004779 -0.023510 0.374775 0.474963 -0.022061 6 H -0.000001 -0.007320 -0.031007 0.381747 -0.022061 0.499242 7 H -0.000026 -0.006414 -0.033878 0.384148 -0.022012 -0.025796 8 H -0.001265 -0.037405 0.360870 -0.027649 -0.002500 0.003362 9 H -0.002984 -0.027357 0.346845 -0.026246 -0.002657 -0.002788 10 Br -0.072336 0.391579 -0.072232 -0.001319 0.000452 0.003560 11 H 0.347562 -0.017968 -0.000108 -0.000120 0.000002 -0.000004 12 H 0.362129 -0.023447 0.002568 -0.000081 0.000001 0.000009 13 H 0.369234 -0.033710 0.000122 0.000166 -0.000008 -0.000001 7 8 9 10 11 12 1 C -0.000026 -0.001265 -0.002984 -0.072336 0.347562 0.362129 2 C -0.006414 -0.037405 -0.027357 0.391579 -0.017968 -0.023447 3 C -0.033878 0.360870 0.346845 -0.072232 -0.000108 0.002568 4 C 0.384148 -0.027649 -0.026246 -0.001319 -0.000120 -0.000081 5 H -0.022012 -0.002500 -0.002657 0.000452 0.000002 0.000001 6 H -0.025796 0.003362 -0.002788 0.003560 -0.000004 0.000009 7 H 0.498673 -0.002274 0.003406 0.002406 0.000027 -0.000003 8 H -0.002274 0.464823 -0.020653 0.002708 -0.000660 0.000236 9 H 0.003406 -0.020653 0.462124 0.001137 0.000385 -0.000525 10 Br 0.002406 0.002708 0.001137 34.504069 -0.002404 -0.001662 11 H 0.000027 -0.000660 0.000385 -0.002404 0.431662 -0.015112 12 H -0.000003 0.000236 -0.000525 -0.001662 -0.015112 0.430659 13 H 0.000000 0.001211 0.001057 0.003796 -0.017156 -0.018298 13 1 C 0.369234 2 C -0.033710 3 C 0.000122 4 C 0.000166 5 H -0.000008 6 H -0.000001 7 H 0.000000 8 H 0.001211 9 H 0.001057 10 Br 0.003796 11 H -0.017156 12 H -0.018298 13 H 0.449366 Mulliken charges: 1 1 C -0.531675 2 C 0.207790 3 C -0.377411 4 C -0.468711 5 H 0.217864 6 H 0.201059 7 H 0.201743 8 H 0.259196 9 H 0.268256 10 Br 0.240248 11 H 0.273895 12 H 0.263526 13 H 0.244220 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.249966 2 C 0.207790 3 C 0.150041 4 C 0.151955 10 Br 0.240248 Electronic spatial extent (au): = 748.2633 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1966 Y= 3.0508 Z= 0.0176 Tot= 3.7593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2655 YY= -29.9772 ZZ= -39.5656 XY= -1.3513 XZ= 0.3664 YZ= 0.3521 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0039 YY= 3.2922 ZZ= -6.2961 XY= -1.3513 XZ= 0.3664 YZ= 0.3521 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6929 YYY= 5.6032 ZZZ= 0.5913 XYY= 8.8058 XXY= -7.0472 XXZ= -1.2832 XZZ= 9.0186 YZZ= -2.3688 YYZ= 1.0050 XYZ= 0.3544 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -406.7977 YYYY= -317.9776 ZZZZ= -57.0649 XXXY= -16.8899 XXXZ= 0.7723 YYYX= -16.3754 YYYZ= 2.7190 ZZZX= 1.4714 ZZZY= 1.9340 XXYY= -121.0619 XXZZ= -83.8077 YYZZ= -64.7231 XXYZ= -1.6816 YYXZ= 0.1365 ZZXY= -5.3797 N-N= 3.321073430331D+02 E-N=-7.145172770023D+03 KE= 2.711344269224D+03 B after Tr= 0.009880 -0.021316 0.000246 Rot= 0.999877 -0.004254 0.000785 -0.015059 Ang= -1.80 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,4,A6,5,D5,0 H,3,B8,4,A7,5,D6,0 Br,2,B9,1,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.4740125 B2=1.46899063 B3=1.52493241 B4=1.09251911 B5=1.09368302 B6=1.09413499 B7=1.10609663 B8=1.11179771 B9=1.8227933 B10=1.10490631 B11=1.09549155 B12=1.09325768 A1=121.86102127 A2=120.09900166 A3=109.05349504 A4=111.63409855 A5=111.28817195 A6=112.6808194 A7=111.3643042 A8=118.00999361 A9=107.48232828 A10=112.01419196 A11=111.8695087 D1=-171.84476192 D2=179.99213902 D3=-60.77355621 D4=60.84646179 D5=54.28942318 D6=-59.28095066 D7=-179.47490445 D8=104.54658532 D9=-139.72429822 D10=-13.90391985 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C4H8Br1(1+)\BESSELMAN\27-Aug -2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H8Br(+1) 2-br omo-butane 2-cation C1\\1,1\C,-0.0086721002,-0.0377860712,0.0005971866 \C,-0.0072449576,-0.0093934514,1.4743355213\C,1.2407205951,-0.02775300 87,2.2490473313\C,1.1973613268,-0.1845986321,3.7652723383\H,2.21826686 47,-0.1747730409,4.1541853793\H,0.6474074795,0.6331083529,4.2396652187 \H,0.7332402519,-1.1325834387,4.0534524958\H,1.8875445673,-0.780485359 2,1.7607210954\H,1.7374189793,0.9222113373,1.9541700667\Br,-1.61545032 16,0.0352997435,2.3312214085\H,-0.3008054348,-1.0566503322,-0.31147922 67\H,-0.7661411451,0.6311913917,-0.4222639495\H,0.9819393639,0.1717534 309,-0.4117066731\\Version=EM64L-G09RevD.01\State=1-A\HF=-2728.6484317 \RMSD=6.113e-09\RMSF=3.114e-06\Dipole=1.1343309,-0.0430248,-0.9481601\ Quadrupole=2.7336935,-4.6941551,1.9604616,-0.1289417,-0.9182504,0.2487 425\PG=C01 [X(C4H8Br1)]\\@ MUD THROWN IS GROUND LOST -- FROM A TEA BAG Job cpu time: 0 days 0 hours 3 minutes 57.3 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Aug 27 19:27:48 2019. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/402271/Gau-20470.chk" ------------------------------------- C4H8Br(+1) 2-bromo-butane 2-cation C1 ------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0053447312,-0.0041820178,0.0014098618 C,0,-0.0039175885,0.0242106019,1.4751481966 C,0,1.2440479641,0.0058510447,2.2498600065 C,0,1.2006886959,-0.1509945788,3.7660850136 H,0,2.2215942338,-0.1411689876,4.1549980546 H,0,0.6507348486,0.6667124062,4.2404778939 H,0,0.7365676209,-1.0989793853,4.054265171 H,0,1.8908719364,-0.7468813058,1.7615337707 H,0,1.7407463483,0.9558153907,1.9549827419 Br,0,-1.6121229526,0.0689037969,2.3320340838 H,0,-0.2974780658,-1.0230462789,-0.3106665515 H,0,-0.7628137761,0.664795445,-0.4214512742 H,0,0.9852667329,0.2053574842,-0.4108939979 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.474 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.1049 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0955 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0933 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.469 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.8228 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5249 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.1061 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1118 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0925 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0937 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0941 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 107.4823 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 112.0142 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 111.8695 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 105.7399 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 108.0467 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 111.3402 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.861 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 118.01 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 120.1269 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.099 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 105.8113 calculate D2E/DX2 analytically ! ! A12 A(2,3,9) 103.2371 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 112.6808 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 111.3643 calculate D2E/DX2 analytically ! ! A15 A(8,3,9) 101.7199 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.0535 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 111.6341 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 111.2882 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 107.9841 calculate D2E/DX2 analytically ! ! A20 A(5,4,7) 108.0844 calculate D2E/DX2 analytically ! ! A21 A(6,4,7) 108.6778 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) 104.5466 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,10) -74.9283 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -139.7243 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,10) 40.8008 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) -13.9039 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,10) 166.6212 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -171.8448 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) -42.9884 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,9) 63.4803 calculate D2E/DX2 analytically ! ! D10 D(10,2,3,4) 7.6192 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,8) 136.4756 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,9) -117.0557 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 179.9921 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,6) -60.7736 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,7) 60.8465 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,5) 54.2894 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,6) 173.5237 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,7) -64.8563 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,5) -59.281 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,6) 59.9534 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,7) -178.4266 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 -0.005345 -0.004182 0.001410 2 6 0 -0.003918 0.024211 1.475148 3 6 0 1.244048 0.005851 2.249860 4 6 0 1.200689 -0.150995 3.766085 5 1 0 2.221594 -0.141169 4.154998 6 1 0 0.650735 0.666712 4.240478 7 1 0 0.736568 -1.098979 4.054265 8 1 0 1.890872 -0.746881 1.761534 9 1 0 1.740746 0.955815 1.954983 10 35 0 -1.612123 0.068904 2.332034 11 1 0 -0.297478 -1.023046 -0.310667 12 1 0 -0.762814 0.664795 -0.421451 13 1 0 0.985267 0.205357 -0.410894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474013 0.000000 3 C 2.572277 1.468991 0.000000 4 C 3.955863 2.594256 1.524932 0.000000 5 H 4.714904 3.487384 2.146337 1.092519 0.000000 6 H 4.341686 2.913490 2.179752 1.093683 1.768496 7 H 4.263174 2.908903 2.175791 1.094135 1.769986 8 H 2.691705 2.065630 1.106097 2.202194 2.490971 9 H 2.790497 2.035186 1.111798 2.190156 2.504927 10 Br 2.831764 1.822793 2.858048 3.164928 4.250261 11 H 1.104906 2.090947 3.160890 4.429998 5.202460 12 H 1.095492 2.140879 3.405526 4.696415 5.522695 13 H 1.093258 2.137394 2.680743 4.197684 4.742990 6 7 8 9 10 6 H 0.000000 7 H 1.777557 0.000000 8 H 3.111487 2.590947 0.000000 9 H 2.548567 3.104439 1.720214 0.000000 10 Br 3.019943 3.137894 3.641696 3.488626 0.000000 11 H 4.946444 4.486384 3.026410 3.633651 3.147144 12 H 4.871520 5.038957 3.714876 3.464094 2.942464 13 H 4.686152 4.658411 2.538961 2.594477 3.780041 11 12 13 11 H 0.000000 12 H 1.754315 0.000000 13 H 1.778892 1.807479 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028067 2.172786 0.034175 2 6 0 -0.337711 0.745900 -0.019813 3 6 0 -1.738259 0.305894 -0.072673 4 6 0 -2.080356 -1.174265 0.059686 5 1 0 -3.164089 -1.296939 -0.004123 6 1 0 -1.625862 -1.766214 -0.739798 7 1 0 -1.749452 -1.573855 1.022994 8 1 0 -2.279819 0.935779 0.657674 9 1 0 -2.098921 0.720084 -1.039349 10 35 0 1.007674 -0.483853 -0.004885 11 1 0 0.338085 2.396984 1.070728 12 1 0 0.898719 2.397466 -0.591592 13 1 0 -0.817676 2.819654 -0.213803 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8685532 2.5238281 1.5731250 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 332.1073430331 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 7.46D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/402271/Gau-20470.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17180724. 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) = -2728.64843165 A.U. after 1 cycles NFock= 1 Conv=0.21D-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 0.19718780D+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 canonical form, NReq=17159863. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.74D-15 2.38D-09 XBig12= 7.65D+01 6.05D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.74D-15 2.38D-09 XBig12= 7.40D+00 5.97D-01. 39 vectors produced by pass 2 Test12= 5.74D-15 2.38D-09 XBig12= 1.14D-01 4.90D-02. 39 vectors produced by pass 3 Test12= 5.74D-15 2.38D-09 XBig12= 2.60D-04 2.43D-03. 39 vectors produced by pass 4 Test12= 5.74D-15 2.38D-09 XBig12= 2.63D-07 8.02D-05. 16 vectors produced by pass 5 Test12= 5.74D-15 2.38D-09 XBig12= 1.66D-10 1.96D-06. 3 vectors produced by pass 6 Test12= 5.74D-15 2.38D-09 XBig12= 8.56D-14 3.30D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 214 with 42 vectors. Isotropic polarizability for W= 0.000000 58.71 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.15622 -62.11787 -56.63860 -56.63561 -56.63409 Alpha occ. eigenvalues -- -10.54271 -10.41435 -10.40596 -10.35306 -8.82956 Alpha occ. eigenvalues -- -6.78273 -6.77379 -6.76779 -2.89930 -2.89743 Alpha occ. eigenvalues -- -2.89271 -2.88552 -2.88498 -1.09191 -0.98579 Alpha occ. eigenvalues -- -0.95022 -0.84638 -0.76036 -0.67441 -0.67254 Alpha occ. eigenvalues -- -0.66327 -0.62059 -0.59634 -0.56445 -0.54603 Alpha occ. eigenvalues -- -0.54339 -0.53443 -0.50512 Alpha virt. eigenvalues -- -0.32770 -0.19054 -0.09138 -0.05196 -0.04987 Alpha virt. eigenvalues -- -0.04198 -0.01708 -0.01439 0.00965 0.02070 Alpha virt. eigenvalues -- 0.03243 0.05267 0.08286 0.09460 0.21155 Alpha virt. eigenvalues -- 0.22813 0.23506 0.24658 0.25823 0.29002 Alpha virt. eigenvalues -- 0.29949 0.30918 0.37516 0.38430 0.41993 Alpha virt. eigenvalues -- 0.43916 0.46803 0.49665 0.51462 0.56960 Alpha virt. eigenvalues -- 0.58833 0.61706 0.65042 0.67435 0.68584 Alpha virt. eigenvalues -- 0.71019 0.72860 0.73851 0.76134 0.76595 Alpha virt. eigenvalues -- 0.77009 0.79100 0.82275 1.00395 1.14920 Alpha virt. eigenvalues -- 1.17293 1.34598 1.36249 1.38925 1.44777 Alpha virt. eigenvalues -- 1.61176 1.63880 1.68172 1.72451 1.74788 Alpha virt. eigenvalues -- 1.78707 1.91699 1.95722 1.98009 2.04381 Alpha virt. eigenvalues -- 2.08570 2.13905 2.17113 2.18815 2.37442 Alpha virt. eigenvalues -- 2.47990 2.51957 3.83069 4.00736 4.09180 Alpha virt. eigenvalues -- 4.25795 8.38640 73.01881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.239075 0.344135 -0.057504 0.003741 -0.000086 -0.000001 2 C 0.344135 4.904008 0.345693 -0.044365 0.004779 -0.007320 3 C -0.057504 0.345693 5.188832 0.350719 -0.023510 -0.031007 4 C 0.003741 -0.044365 0.350719 5.073194 0.374775 0.381747 5 H -0.000086 0.004779 -0.023510 0.374775 0.474963 -0.022061 6 H -0.000001 -0.007320 -0.031007 0.381747 -0.022061 0.499242 7 H -0.000026 -0.006414 -0.033878 0.384148 -0.022012 -0.025796 8 H -0.001265 -0.037405 0.360870 -0.027649 -0.002500 0.003362 9 H -0.002984 -0.027357 0.346845 -0.026246 -0.002657 -0.002788 10 Br -0.072336 0.391579 -0.072232 -0.001319 0.000452 0.003560 11 H 0.347562 -0.017968 -0.000108 -0.000120 0.000002 -0.000004 12 H 0.362129 -0.023447 0.002568 -0.000081 0.000001 0.000009 13 H 0.369234 -0.033710 0.000122 0.000166 -0.000008 -0.000001 7 8 9 10 11 12 1 C -0.000026 -0.001265 -0.002984 -0.072336 0.347562 0.362129 2 C -0.006414 -0.037405 -0.027357 0.391579 -0.017968 -0.023447 3 C -0.033878 0.360870 0.346845 -0.072232 -0.000108 0.002568 4 C 0.384148 -0.027649 -0.026246 -0.001319 -0.000120 -0.000081 5 H -0.022012 -0.002500 -0.002657 0.000452 0.000002 0.000001 6 H -0.025796 0.003362 -0.002788 0.003560 -0.000004 0.000009 7 H 0.498673 -0.002274 0.003406 0.002406 0.000027 -0.000003 8 H -0.002274 0.464823 -0.020653 0.002708 -0.000660 0.000236 9 H 0.003406 -0.020653 0.462124 0.001137 0.000385 -0.000525 10 Br 0.002406 0.002708 0.001137 34.504069 -0.002404 -0.001662 11 H 0.000027 -0.000660 0.000385 -0.002404 0.431662 -0.015112 12 H -0.000003 0.000236 -0.000525 -0.001662 -0.015112 0.430659 13 H 0.000000 0.001211 0.001057 0.003796 -0.017156 -0.018298 13 1 C 0.369234 2 C -0.033710 3 C 0.000122 4 C 0.000166 5 H -0.000008 6 H -0.000001 7 H 0.000000 8 H 0.001211 9 H 0.001057 10 Br 0.003796 11 H -0.017156 12 H -0.018298 13 H 0.449366 Mulliken charges: 1 1 C -0.531675 2 C 0.207790 3 C -0.377410 4 C -0.468711 5 H 0.217864 6 H 0.201059 7 H 0.201743 8 H 0.259196 9 H 0.268256 10 Br 0.240248 11 H 0.273895 12 H 0.263526 13 H 0.244220 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.249966 2 C 0.207790 3 C 0.150041 4 C 0.151955 10 Br 0.240248 APT charges: 1 1 C -0.282615 2 C 0.866015 3 C -0.214748 4 C 0.041814 5 H 0.052488 6 H 0.032421 7 H 0.026388 8 H 0.085681 9 H 0.095728 10 Br -0.023845 11 H 0.127444 12 H 0.111203 13 H 0.082025 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.038058 2 C 0.866015 3 C -0.033339 4 C 0.153111 10 Br -0.023845 Electronic spatial extent (au): = 748.2633 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1966 Y= 3.0508 Z= 0.0176 Tot= 3.7593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2655 YY= -29.9772 ZZ= -39.5656 XY= -1.3513 XZ= 0.3664 YZ= 0.3521 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0039 YY= 3.2922 ZZ= -6.2961 XY= -1.3513 XZ= 0.3664 YZ= 0.3521 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6929 YYY= 5.6032 ZZZ= 0.5913 XYY= 8.8058 XXY= -7.0472 XXZ= -1.2832 XZZ= 9.0186 YZZ= -2.3688 YYZ= 1.0050 XYZ= 0.3544 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -406.7977 YYYY= -317.9776 ZZZZ= -57.0649 XXXY= -16.8899 XXXZ= 0.7723 YYYX= -16.3754 YYYZ= 2.7190 ZZZX= 1.4714 ZZZY= 1.9340 XXYY= -121.0619 XXZZ= -83.8077 YYZZ= -64.7231 XXYZ= -1.6816 YYXZ= 0.1365 ZZXY= -5.3797 N-N= 3.321073430331D+02 E-N=-7.145172769559D+03 KE= 2.711344269069D+03 Exact polarizability: 70.080 -4.248 65.276 0.852 0.643 40.784 Approx polarizability: 110.011 -21.133 98.410 1.978 1.335 63.571 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.5683 -0.0119 -0.0067 0.0063 10.0419 15.4694 Low frequencies --- 52.2240 141.9967 201.1011 Diagonal vibrational polarizability: 10.2856508 5.4342114 6.0123932 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 -- 52.0693 141.9938 201.0971 Red. masses -- 1.3831 1.1266 3.5952 Frc consts -- 0.0022 0.0134 0.0857 IR Inten -- 0.2612 3.3563 1.2934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.09 0.01 0.01 -0.05 0.09 0.08 0.04 2 6 0.00 0.00 -0.01 0.01 0.01 -0.01 0.03 0.10 -0.02 3 6 0.00 0.00 -0.10 0.00 0.01 0.07 0.06 0.01 -0.06 4 6 -0.01 0.02 0.11 0.03 -0.01 -0.04 0.35 -0.06 0.03 5 1 -0.01 0.01 0.00 0.02 -0.01 0.12 0.37 -0.28 0.17 6 1 0.08 -0.13 0.28 -0.10 0.09 -0.19 0.37 0.01 0.00 7 1 -0.13 0.19 0.23 0.19 -0.13 -0.14 0.55 0.05 0.00 8 1 -0.12 0.14 -0.32 0.09 -0.07 0.22 -0.06 -0.03 -0.13 9 1 0.17 -0.21 -0.26 -0.13 0.11 0.17 0.06 -0.12 -0.11 10 35 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.10 -0.02 0.00 11 1 -0.42 -0.02 0.22 -0.51 0.11 0.09 0.19 0.01 0.02 12 1 0.22 0.02 0.42 0.29 -0.05 0.34 0.05 0.07 -0.02 13 1 0.06 -0.01 -0.19 0.11 -0.02 -0.47 0.10 0.13 0.13 4 5 6 A A A Frequencies -- 235.9816 332.3958 403.2045 Red. masses -- 1.1446 2.9504 1.8980 Frc consts -- 0.0376 0.1921 0.1818 IR Inten -- 0.3683 2.4995 4.2224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.04 0.27 -0.15 0.01 0.03 0.04 -0.05 2 6 0.00 -0.01 -0.04 -0.07 -0.06 -0.02 0.02 0.02 0.25 3 6 0.00 0.00 -0.08 -0.08 -0.08 -0.01 0.06 -0.04 0.04 4 6 -0.03 0.01 0.03 -0.05 -0.11 0.01 -0.03 -0.04 -0.04 5 1 -0.07 0.09 0.60 -0.05 -0.12 0.02 -0.05 0.08 0.05 6 1 -0.49 0.03 -0.25 -0.06 -0.11 0.00 -0.17 0.00 -0.15 7 1 0.46 -0.06 -0.17 -0.04 -0.09 0.01 0.02 -0.18 -0.11 8 1 -0.01 0.05 -0.13 -0.08 -0.09 0.00 -0.29 0.08 -0.33 9 1 0.01 -0.06 -0.11 -0.11 -0.09 -0.01 0.49 -0.23 -0.21 10 35 0.01 0.00 0.01 -0.02 0.07 0.00 -0.01 0.01 -0.01 11 1 0.05 -0.08 0.03 0.31 -0.29 0.03 0.03 0.39 -0.13 12 1 -0.05 0.04 0.00 0.38 -0.43 0.06 0.02 -0.16 -0.14 13 1 -0.04 0.00 0.13 0.50 0.14 -0.01 0.02 -0.04 -0.26 7 8 9 A A A Frequencies -- 479.6499 573.1791 682.9183 Red. masses -- 3.1038 4.3292 1.4827 Frc consts -- 0.4207 0.8380 0.4074 IR Inten -- 2.2113 20.3221 4.4717 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.15 0.03 0.08 0.31 0.02 0.00 0.00 0.04 2 6 0.15 0.07 -0.12 -0.14 0.22 -0.02 0.01 -0.02 0.12 3 6 0.23 -0.16 0.00 -0.23 -0.01 -0.02 0.00 -0.02 -0.16 4 6 -0.11 -0.13 0.02 -0.08 -0.15 0.01 0.00 0.00 0.00 5 1 -0.16 0.30 -0.04 -0.07 -0.28 0.03 -0.01 0.00 0.15 6 1 -0.31 -0.34 0.06 -0.01 -0.10 0.01 -0.06 -0.27 0.17 7 1 -0.34 -0.22 0.06 -0.01 -0.08 0.01 0.04 0.31 0.12 8 1 0.33 -0.21 0.12 -0.32 -0.10 -0.01 0.23 -0.30 0.28 9 1 0.00 -0.07 0.13 -0.33 -0.10 -0.02 -0.29 0.38 0.15 10 35 -0.04 0.01 0.00 0.06 -0.06 0.00 0.00 0.00 -0.01 11 1 0.00 0.02 0.07 0.14 0.24 0.02 0.06 0.37 -0.07 12 1 0.03 0.33 0.06 0.14 0.11 0.02 -0.04 -0.20 -0.10 13 1 -0.02 0.09 0.11 0.23 0.50 0.00 0.00 -0.09 -0.19 10 11 12 A A A Frequencies -- 890.9570 933.5868 1019.0646 Red. masses -- 1.8568 1.3150 1.4073 Frc consts -- 0.8684 0.6753 0.8611 IR Inten -- 66.0220 16.7572 2.2923 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 0.04 -0.02 0.00 0.11 0.08 -0.02 -0.02 2 6 0.16 -0.08 -0.03 -0.04 -0.01 -0.08 0.02 0.00 0.03 3 6 -0.10 0.08 -0.01 0.02 -0.03 0.00 -0.10 -0.06 -0.01 4 6 -0.07 -0.09 0.02 0.03 0.04 0.04 0.09 0.08 0.00 5 1 -0.03 -0.47 -0.02 0.02 0.16 -0.16 0.04 0.48 -0.05 6 1 0.15 0.15 -0.03 0.00 0.24 -0.12 -0.18 -0.05 -0.05 7 1 0.11 -0.10 -0.05 -0.08 -0.26 -0.06 -0.19 -0.06 0.03 8 1 0.07 0.22 -0.01 0.19 0.19 -0.06 -0.29 -0.32 0.06 9 1 -0.08 -0.04 -0.06 -0.26 -0.33 -0.02 -0.29 -0.32 -0.03 10 35 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.07 0.37 0.00 0.15 0.48 -0.06 -0.12 0.05 0.03 12 1 -0.11 0.38 -0.11 -0.10 -0.39 -0.16 -0.02 0.36 -0.02 13 1 -0.23 -0.44 -0.05 0.07 -0.02 -0.27 -0.16 -0.29 0.08 13 14 15 A A A Frequencies -- 1059.5848 1079.7067 1195.4436 Red. masses -- 2.0786 2.0832 2.3779 Frc consts -- 1.3749 1.4308 2.0022 IR Inten -- 18.5268 8.4943 36.6815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 -0.07 -0.01 -0.10 0.06 -0.03 -0.14 0.01 2 6 0.04 0.11 0.12 -0.01 0.10 -0.10 0.09 0.27 -0.01 3 6 0.01 0.14 -0.13 0.00 0.18 0.08 0.05 -0.06 0.02 4 6 0.02 -0.11 0.10 0.06 -0.14 -0.06 -0.11 0.06 -0.04 5 1 0.01 0.13 -0.22 -0.01 0.29 0.14 -0.06 -0.38 0.08 6 1 -0.10 0.14 -0.16 -0.25 -0.58 0.09 0.22 0.14 0.10 7 1 -0.20 -0.59 -0.03 -0.19 0.06 0.12 0.25 0.26 -0.07 8 1 0.25 0.17 0.04 -0.30 0.05 -0.04 -0.19 -0.28 0.02 9 1 -0.40 -0.06 -0.02 0.17 0.15 -0.02 -0.27 -0.42 0.01 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.30 -0.01 0.02 0.21 -0.02 0.04 -0.04 -0.02 12 1 0.08 -0.05 0.13 -0.11 -0.17 -0.11 0.00 -0.23 0.02 13 1 -0.03 0.02 0.14 -0.07 -0.26 -0.15 -0.12 -0.28 -0.03 16 17 18 A A A Frequencies -- 1200.0896 1253.7576 1368.5657 Red. masses -- 2.1924 1.2541 1.2125 Frc consts -- 1.8604 1.1614 1.3381 IR Inten -- 160.5097 14.4387 25.6913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 0.00 0.03 0.01 -0.03 0.01 -0.01 0.00 2 6 0.24 -0.09 0.00 -0.06 -0.02 0.06 -0.01 0.07 0.00 3 6 -0.11 0.05 0.03 0.03 0.01 0.04 -0.11 -0.03 -0.01 4 6 0.03 0.01 -0.05 0.00 -0.02 -0.10 0.02 0.00 0.00 5 1 0.01 0.04 0.09 -0.02 0.02 0.16 0.01 0.08 0.00 6 1 -0.10 -0.21 0.04 0.02 -0.27 0.10 -0.04 0.02 -0.05 7 1 -0.08 0.13 0.04 0.02 0.31 0.03 -0.05 0.06 0.04 8 1 -0.10 -0.10 0.13 0.38 0.49 -0.09 0.58 0.02 0.44 9 1 -0.14 -0.41 -0.13 -0.38 -0.44 0.02 0.55 -0.17 -0.30 10 35 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.34 -0.12 -0.10 -0.09 -0.03 0.02 -0.02 -0.03 0.02 12 1 0.14 -0.35 0.22 0.02 0.13 0.01 0.00 -0.06 -0.02 13 1 0.20 0.43 -0.09 -0.03 -0.01 0.10 -0.06 -0.10 0.00 19 20 21 A A A Frequencies -- 1384.8231 1410.2339 1448.2775 Red. masses -- 1.1557 1.5925 1.0895 Frc consts -- 1.3058 1.8660 1.3465 IR Inten -- 70.2023 9.0308 11.0170 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.10 0.03 0.02 0.01 -0.01 -0.02 0.02 0.03 2 6 0.02 -0.02 0.01 -0.09 -0.08 -0.01 -0.04 -0.01 0.01 3 6 0.00 0.02 0.00 0.11 0.15 -0.02 0.02 0.02 0.00 4 6 0.00 0.00 0.00 -0.05 0.00 0.01 -0.02 -0.05 0.01 5 1 0.00 -0.03 0.01 -0.03 -0.12 -0.02 -0.04 0.22 -0.03 6 1 -0.01 -0.02 0.01 0.08 -0.03 0.10 0.13 0.16 -0.06 7 1 -0.01 -0.02 -0.01 0.12 -0.09 -0.08 0.12 0.16 0.04 8 1 -0.04 -0.05 0.02 -0.08 -0.55 0.42 0.00 -0.06 0.04 9 1 -0.06 -0.06 -0.01 0.07 -0.50 -0.26 0.00 -0.06 -0.03 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.28 -0.56 0.25 -0.11 0.15 0.00 0.50 -0.29 -0.06 12 1 -0.22 -0.37 -0.47 -0.01 0.06 -0.02 0.02 0.33 0.17 13 1 -0.09 -0.18 -0.25 0.04 0.11 0.15 -0.01 -0.22 -0.56 22 23 24 A A A Frequencies -- 1456.8471 1497.3142 1518.3708 Red. masses -- 1.1814 1.1388 1.0535 Frc consts -- 1.4773 1.5043 1.4309 IR Inten -- 5.4242 11.2259 16.3199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.09 -0.03 0.00 0.00 0.00 2 6 -0.03 0.01 0.01 -0.03 -0.03 -0.02 0.02 0.00 0.00 3 6 0.01 -0.01 0.00 0.01 0.01 0.00 -0.04 -0.01 0.00 4 6 0.03 0.12 -0.01 0.00 0.01 0.00 -0.04 0.02 0.00 5 1 0.09 -0.51 0.06 0.00 -0.02 -0.01 -0.06 0.40 -0.11 6 1 -0.23 -0.41 0.21 -0.01 -0.04 0.03 0.34 -0.29 0.43 7 1 -0.21 -0.44 -0.15 0.01 -0.04 -0.02 0.47 -0.32 -0.31 8 1 0.07 0.03 0.01 -0.03 0.00 -0.02 0.04 0.08 -0.01 9 1 0.03 -0.01 -0.01 0.01 0.03 0.01 0.03 0.06 0.00 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.22 -0.11 -0.03 0.21 -0.01 -0.06 -0.02 0.00 0.01 12 1 -0.01 0.20 0.07 0.40 -0.42 0.33 -0.01 -0.02 -0.02 13 1 0.02 -0.09 -0.26 -0.47 -0.45 0.25 0.01 0.02 0.01 25 26 27 A A A Frequencies -- 1527.3838 2938.6544 2993.7634 Red. masses -- 1.0371 1.0729 1.0795 Frc consts -- 1.4256 5.4590 5.7003 IR Inten -- 20.5907 62.9230 30.4619 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 0.00 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.02 -0.03 0.03 -0.06 -0.04 0.04 0.06 4 6 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.06 0.11 0.69 -0.01 0.00 0.00 -0.01 0.00 0.00 6 1 0.48 0.20 0.10 0.00 0.00 0.00 -0.02 0.02 0.03 7 1 -0.41 -0.25 0.01 -0.01 0.01 -0.03 0.01 0.00 0.01 8 1 -0.01 -0.04 0.01 0.03 -0.04 -0.08 0.49 -0.54 -0.64 9 1 0.01 0.03 -0.01 0.34 -0.35 0.86 -0.05 0.05 -0.06 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.02 0.01 0.05 0.05 0.04 0.18 12 1 0.00 -0.01 0.00 0.01 0.00 -0.01 0.04 0.01 -0.04 13 1 0.00 0.00 0.01 -0.02 0.01 -0.01 -0.04 0.02 -0.01 28 29 30 A A A Frequencies -- 3008.6139 3079.2086 3102.1466 Red. masses -- 1.0558 1.0363 1.0754 Frc consts -- 5.6305 5.7892 6.0971 IR Inten -- 50.0140 0.8754 10.2549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 -0.01 -0.03 0.07 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.05 0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.47 0.04 0.03 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 -0.25 0.32 0.45 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.19 0.22 -0.57 0.00 0.00 -0.01 8 1 -0.10 0.12 0.14 -0.01 0.01 0.01 0.00 0.00 0.00 9 1 -0.01 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.26 0.19 0.86 0.00 0.00 0.00 -0.10 -0.07 -0.28 12 1 0.18 0.04 -0.15 0.00 0.00 0.00 0.64 0.16 -0.45 13 1 -0.19 0.14 -0.07 0.01 0.00 0.00 -0.39 0.29 -0.11 31 32 33 A A A Frequencies -- 3152.6910 3164.9289 3166.5029 Red. masses -- 1.1044 1.1028 1.1065 Frc consts -- 6.4676 6.5086 6.5367 IR Inten -- 2.7619 1.0992 4.7596 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 0.09 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.09 -0.09 0.02 0.00 0.00 0.00 0.00 5 1 -0.06 0.00 0.01 0.87 0.10 0.05 0.00 0.00 0.00 6 1 0.30 -0.38 -0.51 0.14 -0.19 -0.27 0.00 0.00 0.00 7 1 -0.22 0.26 -0.62 0.08 -0.10 0.26 0.00 0.00 -0.01 8 1 0.02 -0.02 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.00 9 1 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.08 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.42 -0.11 0.32 13 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.65 0.49 -0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 35 and mass 78.91834 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 -- 466.515804 715.080877 1147.233183 X 0.989922 0.141612 0.000719 Y -0.141612 0.989922 0.000922 Z -0.000581 -0.001015 0.999999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18566 0.12112 0.07550 Rotational constants (GHZ): 3.86855 2.52383 1.57313 Zero-point vibrational energy 286822.7 (Joules/Mol) 68.55226 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.92 204.30 289.33 339.52 478.24 (Kelvin) 580.12 690.11 824.68 982.57 1281.89 1343.22 1466.20 1524.50 1553.46 1719.97 1726.66 1803.88 1969.06 1992.45 2029.01 2083.75 2096.08 2154.30 2184.59 2197.56 4228.06 4307.35 4328.72 4430.29 4463.29 4536.01 4553.62 4555.89 Zero-point correction= 0.109245 (Hartree/Particle) Thermal correction to Energy= 0.116144 Thermal correction to Enthalpy= 0.117088 Thermal correction to Gibbs Free Energy= 0.077183 Sum of electronic and zero-point Energies= -2728.539187 Sum of electronic and thermal Energies= -2728.532288 Sum of electronic and thermal Enthalpies= -2728.531344 Sum of electronic and thermal Free Energies= -2728.571249 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.881 23.042 83.987 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.612 Rotational 0.889 2.981 27.439 Vibrational 71.104 17.080 15.936 Vibration 1 0.596 1.977 4.737 Vibration 2 0.615 1.911 2.777 Vibration 3 0.638 1.838 2.123 Vibration 4 0.655 1.786 1.833 Vibration 5 0.714 1.611 1.248 Vibration 6 0.769 1.463 0.951 Vibration 7 0.836 1.295 0.711 Vibration 8 0.929 1.089 0.498 Q Log10(Q) Ln(Q) Total Bot 0.315140D-35 -35.501496 -81.745216 Total V=0 0.559244D+15 14.747602 33.957607 Vib (Bot) 0.230864D-48 -48.636643 -111.990009 Vib (Bot) 1 0.396934D+01 0.598718 1.378599 Vib (Bot) 2 0.143123D+01 0.155709 0.358534 Vib (Bot) 3 0.991121D+00 -0.003873 -0.008919 Vib (Bot) 4 0.832427D+00 -0.079654 -0.183410 Vib (Bot) 5 0.561290D+00 -0.250813 -0.577518 Vib (Bot) 6 0.441010D+00 -0.355551 -0.818687 Vib (Bot) 7 0.348789D+00 -0.457437 -1.053287 Vib (Bot) 8 0.267668D+00 -0.572403 -1.318007 Vib (V=0) 0.409689D+02 1.612455 3.712814 Vib (V=0) 1 0.450070D+01 0.653281 1.504234 Vib (V=0) 2 0.201605D+01 0.304502 0.701142 Vib (V=0) 3 0.161010D+01 0.206853 0.476296 Vib (V=0) 4 0.147105D+01 0.167627 0.385975 Vib (V=0) 5 0.125170D+01 0.097499 0.224499 Vib (V=0) 6 0.116670D+01 0.066960 0.154180 Vib (V=0) 7 0.110963D+01 0.045180 0.104031 Vib (V=0) 8 0.106714D+01 0.028221 0.064981 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.616402D+08 7.789864 17.936824 Rotational 0.221454D+06 5.345283 12.307969 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002648 -0.000000681 -0.000003053 2 6 0.000002463 -0.000000863 -0.000000202 3 6 -0.000003023 0.000001394 0.000000399 4 6 -0.000003028 -0.000001016 0.000002168 5 1 -0.000004887 0.000000593 0.000003534 6 1 -0.000006627 -0.000003079 0.000000809 7 1 -0.000002380 -0.000002527 -0.000000978 8 1 0.000002009 0.000002946 0.000002037 9 1 -0.000001553 0.000002363 0.000003569 10 35 -0.000001858 -0.000005238 -0.000005477 11 1 0.000007145 0.000000673 -0.000002740 12 1 0.000003844 0.000001080 -0.000001545 13 1 0.000005245 0.000004356 0.000001478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007145 RMS 0.000003114 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001645 RMS 0.000000521 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 --- 0.00039 0.00203 0.00297 0.02504 0.02919 Eigenvalues --- 0.03671 0.04578 0.04737 0.04949 0.05506 Eigenvalues --- 0.08244 0.10334 0.12382 0.12878 0.13033 Eigenvalues --- 0.14834 0.15147 0.16618 0.17185 0.20209 Eigenvalues --- 0.23459 0.27898 0.30473 0.30830 0.32087 Eigenvalues --- 0.32448 0.34379 0.34456 0.34627 0.34769 Eigenvalues --- 0.35384 0.35507 0.37469 Angle between quadratic step and forces= 83.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013741 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78548 0.00000 0.00000 0.00001 0.00001 2.78549 R2 2.08797 0.00000 0.00000 -0.00001 -0.00001 2.08796 R3 2.07018 0.00000 0.00000 0.00001 0.00001 2.07019 R4 2.06596 0.00000 0.00000 0.00000 0.00000 2.06596 R5 2.77599 0.00000 0.00000 -0.00001 -0.00001 2.77598 R6 3.44458 0.00000 0.00000 0.00000 0.00000 3.44458 R7 2.88170 0.00000 0.00000 0.00000 0.00000 2.88170 R8 2.09022 0.00000 0.00000 0.00001 0.00001 2.09023 R9 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 R10 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R11 2.06676 0.00000 0.00000 0.00000 0.00000 2.06676 R12 2.06762 0.00000 0.00000 0.00000 0.00000 2.06762 A1 1.87592 0.00000 0.00000 0.00003 0.00003 1.87595 A2 1.95502 0.00000 0.00000 -0.00004 -0.00004 1.95497 A3 1.95249 0.00000 0.00000 0.00000 0.00000 1.95249 A4 1.84551 0.00000 0.00000 0.00000 0.00000 1.84550 A5 1.88577 0.00000 0.00000 0.00004 0.00004 1.88581 A6 1.94325 0.00000 0.00000 -0.00002 -0.00002 1.94323 A7 2.12688 0.00000 0.00000 0.00000 0.00000 2.12688 A8 2.05966 0.00000 0.00000 -0.00001 -0.00001 2.05965 A9 2.09661 0.00000 0.00000 0.00001 0.00001 2.09662 A10 2.09612 0.00000 0.00000 0.00001 0.00001 2.09613 A11 1.84676 0.00000 0.00000 -0.00003 -0.00003 1.84673 A12 1.80183 0.00000 0.00000 0.00002 0.00002 1.80185 A13 1.96665 0.00000 0.00000 -0.00001 -0.00001 1.96664 A14 1.94367 0.00000 0.00000 0.00002 0.00002 1.94369 A15 1.77535 0.00000 0.00000 -0.00002 -0.00002 1.77533 A16 1.90334 0.00000 0.00000 0.00000 0.00000 1.90334 A17 1.94838 0.00000 0.00000 0.00000 0.00000 1.94838 A18 1.94235 0.00000 0.00000 0.00000 0.00000 1.94235 A19 1.88468 0.00000 0.00000 0.00000 0.00000 1.88468 A20 1.88643 0.00000 0.00000 0.00000 0.00000 1.88643 A21 1.89679 0.00000 0.00000 0.00000 0.00000 1.89678 D1 1.82468 0.00000 0.00000 0.00030 0.00030 1.82498 D2 -1.30775 0.00000 0.00000 0.00029 0.00029 -1.30746 D3 -2.43865 0.00000 0.00000 0.00029 0.00029 -2.43836 D4 0.71211 0.00000 0.00000 0.00028 0.00028 0.71239 D5 -0.24267 0.00000 0.00000 0.00023 0.00023 -0.24244 D6 2.90809 0.00000 0.00000 0.00022 0.00022 2.90831 D7 -2.99926 0.00000 0.00000 -0.00015 -0.00015 -2.99941 D8 -0.75029 0.00000 0.00000 -0.00018 -0.00018 -0.75047 D9 1.10794 0.00000 0.00000 -0.00020 -0.00020 1.10774 D10 0.13298 0.00000 0.00000 -0.00014 -0.00014 0.13284 D11 2.38195 0.00000 0.00000 -0.00018 -0.00018 2.38177 D12 -2.04301 0.00000 0.00000 -0.00019 -0.00019 -2.04320 D13 3.14146 0.00000 0.00000 0.00002 0.00002 3.14148 D14 -1.06070 0.00000 0.00000 0.00002 0.00002 -1.06068 D15 1.06197 0.00000 0.00000 0.00002 0.00002 1.06199 D16 0.94753 0.00000 0.00000 0.00006 0.00006 0.94759 D17 3.02856 0.00000 0.00000 0.00006 0.00006 3.02862 D18 -1.13196 0.00000 0.00000 0.00006 0.00006 -1.13190 D19 -1.03465 0.00000 0.00000 0.00008 0.00008 -1.03457 D20 1.04638 0.00000 0.00000 0.00008 0.00008 1.04646 D21 -3.11413 0.00000 0.00000 0.00008 0.00008 -3.11406 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000542 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-1.841940D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.474 -DE/DX = 0.0 ! ! R2 R(1,11) 1.1049 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.469 -DE/DX = 0.0 ! ! R6 R(2,10) 1.8228 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5249 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1061 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1118 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0925 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0937 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,11) 107.4823 -DE/DX = 0.0 ! ! A2 A(2,1,12) 112.0142 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.8695 -DE/DX = 0.0 ! ! A4 A(11,1,12) 105.7399 -DE/DX = 0.0 ! ! A5 A(11,1,13) 108.0467 -DE/DX = 0.0 ! ! A6 A(12,1,13) 111.3402 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.861 -DE/DX = 0.0 ! ! A8 A(1,2,10) 118.01 -DE/DX = 0.0 ! ! A9 A(3,2,10) 120.1269 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.099 -DE/DX = 0.0 ! ! A11 A(2,3,8) 105.8113 -DE/DX = 0.0 ! ! A12 A(2,3,9) 103.2371 -DE/DX = 0.0 ! ! A13 A(4,3,8) 112.6808 -DE/DX = 0.0 ! ! A14 A(4,3,9) 111.3643 -DE/DX = 0.0 ! ! A15 A(8,3,9) 101.7199 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.0535 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.6341 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.2882 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.9841 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.0844 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.6778 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 104.5466 -DE/DX = 0.0 ! ! D2 D(11,1,2,10) -74.9283 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -139.7243 -DE/DX = 0.0 ! ! D4 D(12,1,2,10) 40.8008 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -13.9039 -DE/DX = 0.0 ! ! D6 D(13,1,2,10) 166.6212 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -171.8448 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -42.9884 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) 63.4803 -DE/DX = 0.0 ! ! D10 D(10,2,3,4) 7.6192 -DE/DX = 0.0 ! ! D11 D(10,2,3,8) 136.4756 -DE/DX = 0.0 ! ! D12 D(10,2,3,9) -117.0557 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 179.9921 -DE/DX = 0.0 ! ! D14 D(2,3,4,6) -60.7736 -DE/DX = 0.0 ! ! D15 D(2,3,4,7) 60.8465 -DE/DX = 0.0 ! ! D16 D(8,3,4,5) 54.2894 -DE/DX = 0.0 ! ! D17 D(8,3,4,6) 173.5237 -DE/DX = 0.0 ! ! D18 D(8,3,4,7) -64.8563 -DE/DX = 0.0 ! ! D19 D(9,3,4,5) -59.281 -DE/DX = 0.0 ! ! D20 D(9,3,4,6) 59.9534 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Aug 27 19:30:04 2019.