Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/509662/Gau-8733.inp" -scrdir="/scratch/webmo-13362/509662/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8734. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; ------------------------- C3H9B borane + propene TS ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 C 2 B3 3 A2 1 D1 0 H 4 B4 2 A3 3 D2 0 H 4 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 B 2 B9 3 A8 4 D7 0 H 10 B10 2 A9 3 D8 0 H 10 B11 11 A10 2 D9 0 H 10 B12 11 A11 12 D10 0 Variables: B1 1.5032 B2 1.08875 B3 1.40757 B4 1.08568 B5 1.08616 B6 1.09888 B7 1.09387 B8 1.09352 B9 1.91569 B10 1.22971 B11 1.09 B12 1.09 A1 116.30818 A2 117.82246 A3 119.09642 A4 118.84679 A5 107.5516 A6 112.19952 A7 111.35785 A8 106.88327 A9 64.59204 A10 103.81018 A11 107.35931 D1 -163.51235 D2 9.84055 D3 161.22424 D4 -74.13293 D5 44.6808 D6 167.6262 D7 -65.55223 D8 -63.67127 D9 117.32486 D10 124.44817 Add virtual bond connecting atoms B10 and C4 Dist= 3.29D+00. Add virtual bond connecting atoms H11 and C2 Dist= 3.36D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5032 estimate D2E/DX2 ! ! R2 R(1,7) 1.0989 estimate D2E/DX2 ! ! R3 R(1,8) 1.0939 estimate D2E/DX2 ! ! R4 R(1,9) 1.0935 estimate D2E/DX2 ! ! R5 R(2,3) 1.0888 estimate D2E/DX2 ! ! R6 R(2,4) 1.4076 estimate D2E/DX2 ! ! R7 R(2,11) 1.7778 estimate D2E/DX2 ! ! R8 R(4,5) 1.0857 estimate D2E/DX2 ! ! R9 R(4,6) 1.0862 estimate D2E/DX2 ! ! R10 R(4,10) 1.7411 estimate D2E/DX2 ! ! R11 R(10,11) 1.2297 estimate D2E/DX2 ! ! R12 R(10,12) 1.09 estimate D2E/DX2 ! ! R13 R(10,13) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,7) 107.5516 estimate D2E/DX2 ! ! A2 A(2,1,8) 112.1995 estimate D2E/DX2 ! ! A3 A(2,1,9) 111.3579 estimate D2E/DX2 ! ! A4 A(7,1,8) 108.151 estimate D2E/DX2 ! ! A5 A(7,1,9) 108.0797 estimate D2E/DX2 ! ! A6 A(8,1,9) 109.3503 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.3082 estimate D2E/DX2 ! ! A8 A(1,2,4) 123.5965 estimate D2E/DX2 ! ! A9 A(1,2,11) 97.1167 estimate D2E/DX2 ! ! A10 A(3,2,4) 117.8225 estimate D2E/DX2 ! ! A11 A(3,2,11) 87.7987 estimate D2E/DX2 ! ! A12 A(4,2,11) 99.5468 estimate D2E/DX2 ! ! A13 A(2,4,5) 119.0964 estimate D2E/DX2 ! ! A14 A(2,4,6) 118.8468 estimate D2E/DX2 ! ! A15 A(2,4,10) 74.1013 estimate D2E/DX2 ! ! A16 A(5,4,6) 115.9296 estimate D2E/DX2 ! ! A17 A(5,4,10) 110.1552 estimate D2E/DX2 ! ! A18 A(6,4,10) 109.6745 estimate D2E/DX2 ! ! A19 A(4,10,11) 109.4863 estimate D2E/DX2 ! ! A20 A(4,10,12) 112.1171 estimate D2E/DX2 ! ! A21 A(4,10,13) 106.8708 estimate D2E/DX2 ! ! A22 A(11,10,12) 103.8102 estimate D2E/DX2 ! ! A23 A(11,10,13) 107.3593 estimate D2E/DX2 ! ! A24 A(12,10,13) 116.9407 estimate D2E/DX2 ! ! A25 A(2,11,10) 76.7403 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -74.1329 estimate D2E/DX2 ! ! D2 D(7,1,2,4) 88.3292 estimate D2E/DX2 ! ! D3 D(7,1,2,11) -165.1956 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 44.6808 estimate D2E/DX2 ! ! D5 D(8,1,2,4) -152.8571 estimate D2E/DX2 ! ! D6 D(8,1,2,11) -46.3819 estimate D2E/DX2 ! ! D7 D(9,1,2,3) 167.6262 estimate D2E/DX2 ! ! D8 D(9,1,2,4) -29.9117 estimate D2E/DX2 ! ! D9 D(9,1,2,11) 76.5635 estimate D2E/DX2 ! ! D10 D(1,2,4,5) -152.3752 estimate D2E/DX2 ! ! D11 D(1,2,4,6) -0.9915 estimate D2E/DX2 ! ! D12 D(1,2,4,10) 103.0585 estimate D2E/DX2 ! ! D13 D(3,2,4,5) 9.8406 estimate D2E/DX2 ! ! D14 D(3,2,4,6) 161.2242 estimate D2E/DX2 ! ! D15 D(3,2,4,10) -94.7257 estimate D2E/DX2 ! ! D16 D(11,2,4,5) 102.4034 estimate D2E/DX2 ! ! D17 D(11,2,4,6) -106.2129 estimate D2E/DX2 ! ! D18 D(11,2,4,10) -2.1629 estimate D2E/DX2 ! ! D19 D(1,2,11,10) -122.8801 estimate D2E/DX2 ! ! D20 D(3,2,11,10) 120.8774 estimate D2E/DX2 ! ! D21 D(4,2,11,10) 3.0265 estimate D2E/DX2 ! ! D22 D(2,4,10,11) 3.2719 estimate D2E/DX2 ! ! D23 D(2,4,10,12) -111.3815 estimate D2E/DX2 ! ! D24 D(2,4,10,13) 119.2506 estimate D2E/DX2 ! ! D25 D(5,4,10,11) -112.4535 estimate D2E/DX2 ! ! D26 D(5,4,10,12) 132.8931 estimate D2E/DX2 ! ! D27 D(5,4,10,13) 3.5251 estimate D2E/DX2 ! ! D28 D(6,4,10,11) 118.7979 estimate D2E/DX2 ! ! D29 D(6,4,10,12) 4.1444 estimate D2E/DX2 ! ! D30 D(6,4,10,13) -125.2235 estimate D2E/DX2 ! ! D31 D(4,10,11,2) -2.5592 estimate D2E/DX2 ! ! D32 D(12,10,11,2) 117.3249 estimate D2E/DX2 ! ! D33 D(13,10,11,2) -118.227 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 81 maximum allowed number of steps= 100. Search for a saddle point of order 1. 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 1.503201 3 1 0 0.975985 0.000000 1.985736 4 6 0 -1.117944 0.353299 2.282065 5 1 0 -0.961229 0.765096 3.274318 6 1 0 -2.031087 0.659142 1.779696 7 1 0 0.286454 1.007801 -0.331383 8 1 0 0.720127 -0.712147 -0.413301 9 1 0 -0.994763 -0.218236 -0.398251 10 5 0 -1.031048 -1.384826 2.333293 11 1 0 -0.032718 -1.763788 1.723453 12 1 0 -1.856666 -1.852976 1.797297 13 1 0 -0.899200 -1.664293 3.378575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503201 0.000000 3 H 2.212622 1.088755 0.000000 4 C 2.565626 1.407568 2.144101 0.000000 5 H 3.497212 2.155502 2.449207 1.085681 0.000000 6 H 2.779767 2.153191 3.085353 1.086161 1.841118 7 H 1.098878 2.112679 2.619190 3.038225 3.823178 8 H 1.093871 2.167652 2.515550 3.432007 4.313668 9 H 1.093519 2.157011 3.100785 2.743340 3.802082 10 B 2.902595 1.915687 2.463071 1.741050 2.347886 11 H 2.466234 1.777788 2.048712 2.443731 3.108467 12 H 3.179781 2.639549 3.390124 2.376628 3.136510 13 H 3.872105 2.663730 2.868134 2.306699 2.432416 6 7 8 9 10 6 H 0.000000 7 H 3.154237 0.000000 8 H 3.776089 1.775670 0.000000 9 H 2.566557 1.774585 1.784662 0.000000 10 B 2.341870 3.815884 3.326091 2.970451 0.000000 11 H 3.141215 3.464957 2.497687 2.795691 1.229707 12 H 2.518227 4.160322 3.581633 2.869788 1.090000 13 H 3.039067 4.723308 4.231681 4.045321 1.090000 11 12 13 11 H 0.000000 12 H 1.827620 0.000000 13 H 1.870861 1.858166 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] 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 1.568987 0.158003 0.171571 2 6 0 0.264219 -0.198469 -0.484266 3 1 0 0.252583 -0.187790 -1.572906 4 6 0 -0.783117 -0.866697 0.177402 5 1 0 -1.468109 -1.478465 -0.401587 6 1 0 -0.645687 -1.159138 1.214386 7 1 0 2.247528 -0.697185 0.046002 8 1 0 2.036406 1.034109 -0.287243 9 1 0 1.440862 0.335086 1.243023 10 5 0 -1.259386 0.806075 0.098293 11 1 0 -0.415577 1.443600 -0.529185 12 1 0 -1.264677 1.278167 1.080739 13 1 0 -2.186931 0.844217 -0.472939 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3810794 5.8138810 4.9314474 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4743428011 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= 78 RedAO= T EigKep= 4.79D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.524362368 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0089 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.25450 -10.20336 -10.19119 -6.67460 -0.82876 Alpha occ. eigenvalues -- -0.71502 -0.58816 -0.51425 -0.48693 -0.44301 Alpha occ. eigenvalues -- -0.42605 -0.39653 -0.37499 -0.31724 -0.30488 Alpha occ. eigenvalues -- -0.28384 Alpha virt. eigenvalues -- -0.00285 0.09018 0.11482 0.12650 0.15102 Alpha virt. eigenvalues -- 0.16021 0.16265 0.18108 0.20194 0.24996 Alpha virt. eigenvalues -- 0.26312 0.27200 0.30403 0.41856 0.43059 Alpha virt. eigenvalues -- 0.46735 0.50216 0.51529 0.57490 0.59126 Alpha virt. eigenvalues -- 0.65432 0.69103 0.72250 0.77793 0.82433 Alpha virt. eigenvalues -- 0.83510 0.85418 0.87650 0.88781 0.91695 Alpha virt. eigenvalues -- 0.94329 0.95490 0.97602 1.04551 1.06868 Alpha virt. eigenvalues -- 1.11403 1.20217 1.36712 1.42086 1.46333 Alpha virt. eigenvalues -- 1.57551 1.62664 1.75762 1.77980 1.82625 Alpha virt. eigenvalues -- 1.87965 1.95120 2.03426 2.06356 2.14162 Alpha virt. eigenvalues -- 2.19880 2.25428 2.28397 2.30209 2.44282 Alpha virt. eigenvalues -- 2.45355 2.68785 2.74028 3.60031 4.15755 Alpha virt. eigenvalues -- 4.30744 4.42790 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075950 0.380202 -0.041410 -0.039308 0.003794 -0.006840 2 C 0.380202 4.890523 0.374903 0.461141 -0.027378 -0.036946 3 H -0.041410 0.374903 0.542507 -0.035959 -0.006553 0.004171 4 C -0.039308 0.461141 -0.035959 5.057574 0.382770 0.386811 5 H 0.003794 -0.027378 -0.006553 0.382770 0.528409 -0.033304 6 H -0.006840 -0.036946 0.004171 0.386811 -0.033304 0.532740 7 H 0.362754 -0.031007 -0.001097 -0.002995 -0.000095 0.000229 8 H 0.372192 -0.030082 -0.002614 0.004138 -0.000121 0.000162 9 H 0.379124 -0.033083 0.004280 -0.003515 0.000010 0.003986 10 B -0.015952 0.113964 -0.012430 0.201787 -0.014544 -0.015967 11 H -0.018010 0.070846 -0.017363 -0.060213 0.002080 0.002180 12 H -0.000126 -0.021277 0.001152 -0.003834 0.000920 -0.004179 13 H 0.001110 -0.018974 0.000013 -0.006903 -0.005379 0.000948 7 8 9 10 11 12 1 C 0.362754 0.372192 0.379124 -0.015952 -0.018010 -0.000126 2 C -0.031007 -0.030082 -0.033083 0.113964 0.070846 -0.021277 3 H -0.001097 -0.002614 0.004280 -0.012430 -0.017363 0.001152 4 C -0.002995 0.004138 -0.003515 0.201787 -0.060213 -0.003834 5 H -0.000095 -0.000121 0.000010 -0.014544 0.002080 0.000920 6 H 0.000229 0.000162 0.003986 -0.015967 0.002180 -0.004179 7 H 0.554943 -0.028768 -0.026284 0.002453 0.001548 -0.000025 8 H -0.028768 0.541280 -0.026443 -0.002471 0.001879 0.000082 9 H -0.026284 -0.026443 0.522611 -0.000855 -0.002520 0.002090 10 B 0.002453 -0.002471 -0.000855 3.780487 0.308715 0.430111 11 H 0.001548 0.001879 -0.002520 0.308715 0.723035 -0.018122 12 H -0.000025 0.000082 0.002090 0.430111 -0.018122 0.615143 13 H -0.000070 0.000077 0.000036 0.420762 -0.013123 -0.012049 13 1 C 0.001110 2 C -0.018974 3 H 0.000013 4 C -0.006903 5 H -0.005379 6 H 0.000948 7 H -0.000070 8 H 0.000077 9 H 0.000036 10 B 0.420762 11 H -0.013123 12 H -0.012049 13 H 0.624336 Mulliken charges: 1 1 C -0.453479 2 C -0.092829 3 H 0.190400 4 C -0.341493 5 H 0.169391 6 H 0.166007 7 H 0.168413 8 H 0.170689 9 H 0.180564 10 B -0.196060 11 H 0.019068 12 H 0.010113 13 H 0.009217 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.066187 2 C 0.097570 4 C -0.006095 10 B -0.157662 Electronic spatial extent (au): = 328.8682 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4258 Y= -1.6855 Z= -0.6145 Tot= 3.0171 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.4240 YY= -29.3456 ZZ= -26.6846 XY= 2.9166 XZ= 0.1615 YZ= -0.3368 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9392 YY= -0.8609 ZZ= 1.8001 XY= 2.9166 XZ= 0.1615 YZ= -0.3368 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.4539 YYY= -7.0641 ZZZ= -1.3354 XYY= 4.1581 XXY= -5.9058 XXZ= -0.7098 XZZ= 3.6735 YZZ= -3.3587 YYZ= -0.5807 XYZ= -0.2607 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -283.4402 YYYY= -128.1407 ZZZZ= -66.8018 XXXY= 12.3701 XXXZ= -0.0518 YYYX= 11.1982 YYYZ= -0.9770 ZZZX= 1.0358 ZZZY= -0.9334 XXYY= -65.2668 XXZZ= -59.4927 YYZZ= -33.0664 XXYZ= 0.6056 YYXZ= 0.0230 ZZXY= 4.5176 N-N= 1.204743428011D+02 E-N=-5.734310250692D+02 KE= 1.432562809939D+02 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 0.000666821 0.002435948 -0.000117596 2 6 -0.005920811 -0.009628654 0.008254574 3 1 -0.000395350 0.002503727 -0.001007320 4 6 -0.000937318 0.001711525 -0.002552543 5 1 -0.000721718 -0.000174129 -0.000825371 6 1 0.000694985 0.001709729 -0.000277720 7 1 -0.000144817 -0.000650389 -0.001035279 8 1 -0.000641775 -0.000120055 -0.000115163 9 1 0.000124299 -0.000385865 0.000119853 10 5 0.036672828 0.038260562 -0.026388928 11 1 0.005773278 -0.002241882 -0.000294138 12 1 -0.051628549 -0.019981642 -0.039174270 13 1 0.016458126 -0.013438874 0.063413901 ------------------------------------------------------------------- Cartesian Forces: Max 0.063413901 RMS 0.018146617 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066949845 RMS 0.011394175 Search for a saddle point. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00495 0.00724 0.02802 0.03020 0.03924 Eigenvalues --- 0.04869 0.05594 0.05622 0.05821 0.06132 Eigenvalues --- 0.06944 0.07598 0.08744 0.10584 0.11130 Eigenvalues --- 0.11311 0.13937 0.15482 0.16000 0.16000 Eigenvalues --- 0.16000 0.17944 0.21640 0.32044 0.33807 Eigenvalues --- 0.34369 0.34409 0.34813 0.34813 0.34957 Eigenvalues --- 0.35260 0.35317 0.41053 Eigenvectors required to have negative eigenvalues: D26 D29 D27 D30 D23 1 0.28860 0.28722 0.28465 0.28327 0.26287 D24 D25 D28 D22 D21 1 0.25892 0.25686 0.25548 0.23113 0.21381 RFO step: Lambda0=4.954092925D-03 Lambda=-2.61846589D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05155402 RMS(Int)= 0.00300725 Iteration 2 RMS(Cart)= 0.00337761 RMS(Int)= 0.00024427 Iteration 3 RMS(Cart)= 0.00001503 RMS(Int)= 0.00024373 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84064 0.00115 0.00000 0.00332 0.00332 2.84396 R2 2.07658 -0.00032 0.00000 -0.00089 -0.00089 2.07569 R3 2.06712 -0.00030 0.00000 -0.00081 -0.00081 2.06630 R4 2.06645 -0.00008 0.00000 -0.00021 -0.00021 2.06624 R5 2.05745 -0.00080 0.00000 -0.00213 -0.00213 2.05532 R6 2.65992 -0.00296 0.00000 -0.00860 -0.00865 2.65127 R7 3.35953 -0.00110 0.00000 -0.02245 -0.02238 3.33716 R8 2.05164 -0.00093 0.00000 -0.00244 -0.00244 2.04920 R9 2.05255 0.00003 0.00000 0.00007 0.00007 2.05262 R10 3.29011 -0.00162 0.00000 -0.00322 -0.00327 3.28684 R11 2.32381 0.00161 0.00000 0.01091 0.01093 2.33474 R12 2.05980 0.06695 0.00000 0.17886 0.17886 2.23866 R13 2.05980 0.06625 0.00000 0.17699 0.17699 2.23679 A1 1.87713 0.00191 0.00000 0.01195 0.01194 1.88907 A2 1.95825 0.00005 0.00000 -0.00043 -0.00045 1.95780 A3 1.94356 -0.00058 0.00000 -0.00416 -0.00417 1.93939 A4 1.88759 -0.00064 0.00000 -0.00141 -0.00143 1.88616 A5 1.88635 -0.00046 0.00000 -0.00116 -0.00115 1.88519 A6 1.90852 -0.00028 0.00000 -0.00446 -0.00448 1.90404 A7 2.02996 0.00065 0.00000 -0.00067 -0.00080 2.02916 A8 2.15717 -0.00151 0.00000 -0.00648 -0.00649 2.15068 A9 1.69501 -0.00237 0.00000 0.00077 0.00124 1.69624 A10 2.05639 0.00040 0.00000 0.00054 0.00043 2.05682 A11 1.53238 -0.00039 0.00000 -0.00390 -0.00390 1.52847 A12 1.73742 0.00432 0.00000 0.02433 0.02385 1.76127 A13 2.07862 0.00006 0.00000 -0.00300 -0.00279 2.07583 A14 2.07427 0.00108 0.00000 0.00510 0.00530 2.07957 A15 1.29331 -0.00317 0.00000 -0.02057 -0.02140 1.27191 A16 2.02335 -0.00100 0.00000 -0.00206 -0.00233 2.02103 A17 1.92257 0.00146 0.00000 0.01656 0.01687 1.93944 A18 1.91418 0.00141 0.00000 0.00196 0.00215 1.91633 A19 1.91090 0.00354 0.00000 0.01071 0.00982 1.92072 A20 1.95681 -0.00846 0.00000 -0.05982 -0.05968 1.89713 A21 1.86525 -0.00158 0.00000 -0.00315 -0.00285 1.86240 A22 1.81183 0.00186 0.00000 0.00738 0.00738 1.81921 A23 1.87377 -0.00294 0.00000 -0.02238 -0.02205 1.85172 A24 2.04100 0.00793 0.00000 0.06714 0.06719 2.10819 A25 1.33937 -0.00466 0.00000 -0.01974 -0.02068 1.31869 D1 -1.29386 0.00001 0.00000 0.00721 0.00723 -1.28663 D2 1.54164 -0.00162 0.00000 -0.01742 -0.01728 1.52435 D3 -2.88321 0.00154 0.00000 0.01130 0.01111 -2.87209 D4 0.77983 0.00048 0.00000 0.01287 0.01290 0.79273 D5 -2.66786 -0.00115 0.00000 -0.01177 -0.01161 -2.67947 D6 -0.80952 0.00201 0.00000 0.01696 0.01678 -0.79274 D7 2.92563 -0.00028 0.00000 0.00366 0.00369 2.92932 D8 -0.52206 -0.00191 0.00000 -0.02098 -0.02082 -0.54288 D9 1.33629 0.00125 0.00000 0.00774 0.00757 1.34386 D10 -2.65945 -0.00004 0.00000 -0.01996 -0.02009 -2.67954 D11 -0.01731 -0.00001 0.00000 -0.02047 -0.02034 -0.03765 D12 1.79871 -0.00012 0.00000 -0.02922 -0.02942 1.76929 D13 0.17175 -0.00166 0.00000 -0.04517 -0.04519 0.12656 D14 2.81389 -0.00163 0.00000 -0.04567 -0.04544 2.76845 D15 -1.65328 -0.00174 0.00000 -0.05443 -0.05452 -1.70780 D16 1.78728 0.00029 0.00000 -0.03649 -0.03677 1.75050 D17 -1.85377 0.00031 0.00000 -0.03700 -0.03703 -1.89079 D18 -0.03775 0.00020 0.00000 -0.04576 -0.04610 -0.08385 D19 -2.14466 0.00077 0.00000 0.06356 0.06345 -2.08121 D20 2.10971 0.00020 0.00000 0.06469 0.06471 2.17441 D21 0.05282 -0.00033 0.00000 0.06369 0.06380 0.11662 D22 0.05711 -0.00033 0.00000 0.06859 0.06835 0.12546 D23 -1.94397 0.00011 0.00000 0.08749 0.08732 -1.85666 D24 2.08132 -0.00284 0.00000 0.04602 0.04582 2.12714 D25 -1.96268 0.00066 0.00000 0.07968 0.07979 -1.88289 D26 2.31942 0.00110 0.00000 0.09858 0.09876 2.41818 D27 0.06153 -0.00185 0.00000 0.05710 0.05727 0.11879 D28 2.07341 -0.00021 0.00000 0.06842 0.06823 2.14164 D29 0.07233 0.00024 0.00000 0.08731 0.08720 0.15953 D30 -2.18556 -0.00272 0.00000 0.04584 0.04570 -2.13986 D31 -0.04467 0.00029 0.00000 -0.05373 -0.05360 -0.09826 D32 2.04771 -0.00685 0.00000 -0.11428 -0.11441 1.93329 D33 -2.06345 0.00191 0.00000 -0.04340 -0.04327 -2.10672 Item Value Threshold Converged? Maximum Force 0.066950 0.000450 NO RMS Force 0.011394 0.000300 NO Maximum Displacement 0.328464 0.001800 NO RMS Displacement 0.052795 0.001200 NO Predicted change in Energy=-1.396123D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016544 -0.018659 0.011685 2 6 0 0.003320 0.000664 1.516386 3 1 0 0.984605 0.032555 1.984355 4 6 0 -1.106235 0.362093 2.295255 5 1 0 -0.941069 0.770547 3.286107 6 1 0 -2.019981 0.677861 1.800095 7 1 0 0.244705 0.985614 -0.348438 8 1 0 0.707562 -0.726137 -0.401543 9 1 0 -1.012678 -0.264797 -0.366032 10 5 0 -1.014097 -1.374723 2.309915 11 1 0 0.027029 -1.748305 1.759520 12 1 0 -1.877605 -1.806645 1.623482 13 1 0 -0.921103 -1.700995 3.443912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504957 0.000000 3 H 2.212770 1.087626 0.000000 4 C 2.558729 1.402990 2.139361 0.000000 5 H 3.492769 2.148605 2.438731 1.084390 0.000000 6 H 2.774403 2.152402 3.078621 1.086197 1.838716 7 H 1.098409 2.122725 2.626346 3.033633 3.829129 8 H 1.093441 2.168559 2.518904 3.427364 4.307761 9 H 1.093406 2.155509 3.098689 2.735725 3.796733 10 B 2.848840 1.885873 2.466015 1.739320 2.358064 11 H 2.459370 1.765947 2.034444 2.454603 3.100370 12 H 3.042751 2.610693 3.421276 2.397856 3.206765 13 H 3.927934 2.732318 2.960949 2.368547 2.476655 6 7 8 9 10 6 H 0.000000 7 H 3.136830 0.000000 8 H 3.775965 1.774021 0.000000 9 H 2.568145 1.773372 1.781382 0.000000 10 B 2.341969 3.771288 3.276703 2.897004 0.000000 11 H 3.174614 3.459072 2.485587 2.792804 1.235492 12 H 2.494841 4.023602 3.457067 2.661496 1.184649 13 H 3.093319 4.791544 4.288406 4.072680 1.183660 11 12 13 11 H 0.000000 12 H 1.910377 0.000000 13 H 1.933486 2.059133 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] 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 1.553777 0.146643 0.162851 2 6 0 0.246655 -0.217684 -0.487989 3 1 0 0.245308 -0.259265 -1.574819 4 6 0 -0.799466 -0.857547 0.193619 5 1 0 -1.498577 -1.465382 -0.370014 6 1 0 -0.659278 -1.139473 1.233181 7 1 0 2.228919 -0.716251 0.084743 8 1 0 2.034556 0.998719 -0.325442 9 1 0 1.416029 0.373266 1.223608 10 5 0 -1.211147 0.829235 0.091055 11 1 0 -0.396502 1.421290 -0.624671 12 1 0 -1.070519 1.320153 1.159989 13 1 0 -2.249998 0.892294 -0.472737 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1369809 5.9201841 5.0089614 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3659848107 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= 78 RedAO= T EigKep= 4.68D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509662/Gau-8734.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999893 0.010671 -0.004496 0.008962 Ang= 1.68 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.538128761 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0103 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 0.000572778 0.002441813 -0.000525914 2 6 0.000129102 -0.005168856 0.003321965 3 1 0.000313121 0.001719746 -0.000575754 4 6 -0.002351418 0.002405949 -0.000878652 5 1 -0.000678001 -0.000076862 0.000215529 6 1 0.000681062 0.000605189 -0.000033427 7 1 -0.000024343 -0.000309246 -0.000304558 8 1 -0.000245010 -0.000414806 -0.000049702 9 1 0.000011221 -0.000369905 0.000172768 10 5 0.001229968 0.001631581 -0.004130632 11 1 0.001453941 -0.001460674 0.000916850 12 1 -0.006068426 -0.000446074 -0.004934074 13 1 0.004976005 -0.000557855 0.006805599 ------------------------------------------------------------------- Cartesian Forces: Max 0.006805599 RMS 0.002379559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007444521 RMS 0.001469034 Search for a saddle point. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00724 0.00742 0.02803 0.02963 0.03925 Eigenvalues --- 0.04825 0.05578 0.05622 0.05810 0.06132 Eigenvalues --- 0.06943 0.07595 0.08730 0.10569 0.11047 Eigenvalues --- 0.11210 0.13922 0.15437 0.15990 0.15999 Eigenvalues --- 0.16000 0.17801 0.21609 0.32027 0.33797 Eigenvalues --- 0.33921 0.34370 0.34409 0.34813 0.34957 Eigenvalues --- 0.35261 0.35317 0.41003 Eigenvectors required to have negative eigenvalues: D4 D1 D7 D5 D2 1 -0.33345 -0.33344 -0.33343 -0.33332 -0.33331 D8 D6 D3 D9 D27 1 -0.33330 -0.33314 -0.33313 -0.33312 0.00449 RFO step: Lambda0=7.237983972D-03 Lambda=-1.12776422D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03033529 RMS(Int)= 0.00077133 Iteration 2 RMS(Cart)= 0.00085120 RMS(Int)= 0.00005481 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00005481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84396 0.00069 0.00000 0.00214 0.00214 2.84609 R2 2.07569 -0.00019 0.00000 -0.00056 -0.00056 2.07514 R3 2.06630 0.00012 0.00000 0.00035 0.00035 2.06665 R4 2.06624 0.00001 0.00000 0.00004 0.00004 2.06628 R5 2.05532 0.00008 0.00000 0.00022 0.00022 2.05554 R6 2.65127 0.00101 0.00000 0.00123 0.00121 2.65248 R7 3.33716 0.00036 0.00000 -0.00392 -0.00394 3.33322 R8 2.04920 0.00006 0.00000 0.00016 0.00016 2.04936 R9 2.05262 -0.00038 0.00000 -0.00107 -0.00107 2.05155 R10 3.28684 0.00045 0.00000 0.00601 0.00602 3.29286 R11 2.33474 0.00026 0.00000 0.00361 0.00363 2.33837 R12 2.23866 0.00744 0.00000 0.02245 0.02245 2.26111 R13 2.23679 0.00706 0.00000 0.02136 0.02136 2.25815 A1 1.88907 0.00075 0.00000 0.00676 0.00676 1.89582 A2 1.95780 -0.00009 0.00000 -0.00142 -0.00143 1.95637 A3 1.93939 -0.00044 0.00000 -0.00395 -0.00396 1.93544 A4 1.88616 -0.00011 0.00000 0.00149 0.00148 1.88764 A5 1.88519 0.00001 0.00000 0.00165 0.00165 1.88685 A6 1.90404 -0.00010 0.00000 -0.00414 -0.00416 1.89988 A7 2.02916 -0.00007 0.00000 -0.00473 -0.00487 2.02429 A8 2.15068 -0.00054 0.00000 -0.00569 -0.00579 2.14489 A9 1.69624 -0.00027 0.00000 0.00167 0.00176 1.69800 A10 2.05682 0.00031 0.00000 0.00150 0.00129 2.05810 A11 1.52847 0.00014 0.00000 0.01554 0.01555 1.54402 A12 1.76127 0.00104 0.00000 0.01087 0.01082 1.77209 A13 2.07583 -0.00024 0.00000 0.00119 0.00118 2.07701 A14 2.07957 0.00084 0.00000 0.00048 0.00052 2.08009 A15 1.27191 -0.00129 0.00000 -0.00771 -0.00780 1.26411 A16 2.02103 -0.00048 0.00000 -0.00134 -0.00136 2.01967 A17 1.93944 0.00036 0.00000 -0.00425 -0.00423 1.93521 A18 1.91633 0.00074 0.00000 0.01078 0.01082 1.92715 A19 1.92072 0.00153 0.00000 0.00643 0.00629 1.92701 A20 1.89713 -0.00229 0.00000 -0.01105 -0.01108 1.88605 A21 1.86240 -0.00081 0.00000 -0.01229 -0.01238 1.85002 A22 1.81921 0.00099 0.00000 0.01754 0.01762 1.83683 A23 1.85172 -0.00194 0.00000 -0.03308 -0.03313 1.81859 A24 2.10819 0.00269 0.00000 0.03211 0.03220 2.14038 A25 1.31869 -0.00124 0.00000 -0.00553 -0.00564 1.31305 D1 -1.28663 0.00032 0.00000 -0.04692 -0.04695 -1.33358 D2 1.52435 -0.00061 0.00000 -0.07735 -0.07730 1.44705 D3 -2.87209 0.00031 0.00000 -0.06457 -0.06460 -2.93669 D4 0.79273 0.00062 0.00000 -0.04154 -0.04158 0.75115 D5 -2.67947 -0.00031 0.00000 -0.07197 -0.07192 -2.75140 D6 -0.79274 0.00060 0.00000 -0.05919 -0.05922 -0.85196 D7 2.92932 0.00011 0.00000 -0.05080 -0.05083 2.87849 D8 -0.54288 -0.00082 0.00000 -0.08123 -0.08117 -0.62406 D9 1.34386 0.00009 0.00000 -0.06845 -0.06847 1.27539 D10 -2.67954 0.00019 0.00000 0.01485 0.01483 -2.66471 D11 -0.03765 0.00031 0.00000 0.01518 0.01519 -0.02246 D12 1.76929 0.00036 0.00000 0.02374 0.02376 1.79305 D13 0.12656 -0.00082 0.00000 -0.01716 -0.01718 0.10937 D14 2.76845 -0.00071 0.00000 -0.01683 -0.01683 2.75162 D15 -1.70780 -0.00065 0.00000 -0.00827 -0.00826 -1.71606 D16 1.75050 -0.00003 0.00000 0.00695 0.00696 1.75746 D17 -1.89079 0.00008 0.00000 0.00727 0.00731 -1.88348 D18 -0.08385 0.00014 0.00000 0.01583 0.01588 -0.06797 D19 -2.08121 0.00015 0.00000 -0.01988 -0.01987 -2.10109 D20 2.17441 0.00020 0.00000 -0.01699 -0.01694 2.15747 D21 0.11662 -0.00020 0.00000 -0.02215 -0.02219 0.09443 D22 0.12546 -0.00016 0.00000 -0.02407 -0.02407 0.10139 D23 -1.85666 -0.00090 0.00000 -0.04228 -0.04224 -1.89890 D24 2.12714 -0.00212 0.00000 -0.06638 -0.06633 2.06081 D25 -1.88289 0.00052 0.00000 -0.02386 -0.02389 -1.90677 D26 2.41818 -0.00021 0.00000 -0.04207 -0.04205 2.37613 D27 0.11879 -0.00143 0.00000 -0.06617 -0.06614 0.05265 D28 2.14164 0.00029 0.00000 -0.02733 -0.02738 2.11427 D29 0.15953 -0.00044 0.00000 -0.04554 -0.04555 0.11399 D30 -2.13986 -0.00166 0.00000 -0.06963 -0.06963 -2.20950 D31 -0.09826 0.00011 0.00000 0.01875 0.01877 -0.07949 D32 1.93329 -0.00131 0.00000 0.01825 0.01838 1.95168 D33 -2.10672 0.00135 0.00000 0.04780 0.04768 -2.05904 Item Value Threshold Converged? Maximum Force 0.007445 0.000450 NO RMS Force 0.001469 0.000300 NO Maximum Displacement 0.101495 0.001800 NO RMS Displacement 0.030415 0.001200 NO Predicted change in Energy=-4.355783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006959 -0.015436 0.013383 2 6 0 0.002375 -0.017530 1.519441 3 1 0 0.982655 0.011625 1.989964 4 6 0 -1.107713 0.363840 2.289141 5 1 0 -0.945081 0.769045 3.281838 6 1 0 -2.011122 0.695880 1.786947 7 1 0 0.204453 1.003516 -0.337185 8 1 0 0.751866 -0.683538 -0.403560 9 1 0 -0.987183 -0.310523 -0.370888 10 5 0 -1.027426 -1.376713 2.308001 11 1 0 0.000575 -1.767448 1.740786 12 1 0 -1.931137 -1.796985 1.645913 13 1 0 -0.867393 -1.686660 3.450918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506088 0.000000 3 H 2.210642 1.087745 0.000000 4 C 2.556283 1.403630 2.140841 0.000000 5 H 3.489739 2.149980 2.441063 1.084476 0.000000 6 H 2.769146 2.152832 3.077681 1.085633 1.837525 7 H 1.098114 2.128480 2.646708 3.004755 3.804436 8 H 1.093626 2.168695 2.503092 3.435939 4.309500 9 H 1.093426 2.153698 3.091547 2.746825 3.809154 10 B 2.856519 1.878749 2.463545 1.742506 2.357841 11 H 2.460391 1.763863 2.047357 2.464018 3.114949 12 H 3.088937 2.630765 3.446683 2.400194 3.198916 13 H 3.917905 2.696868 2.905381 2.368972 2.462744 6 7 8 9 10 6 H 0.000000 7 H 3.084696 0.000000 8 H 3.786188 1.774885 0.000000 9 H 2.591824 1.774213 1.778904 0.000000 10 B 2.352615 3.765637 3.316465 2.883545 0.000000 11 H 3.180730 3.469549 2.517443 2.749084 1.237414 12 H 2.498132 4.041810 3.555083 2.677332 1.196529 13 H 3.123045 4.768188 4.299449 4.063780 1.194963 11 12 13 11 H 0.000000 12 H 1.934266 0.000000 13 H 1.919492 2.098038 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] 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 1.556428 0.143754 0.160894 2 6 0 0.242047 -0.199174 -0.489570 3 1 0 0.242372 -0.230997 -1.576849 4 6 0 -0.793021 -0.863214 0.187084 5 1 0 -1.491835 -1.465910 -0.382569 6 1 0 -0.642446 -1.165348 1.218899 7 1 0 2.208429 -0.738933 0.120703 8 1 0 2.065266 0.966719 -0.348841 9 1 0 1.413325 0.413036 1.210937 10 5 0 -1.217117 0.824835 0.103676 11 1 0 -0.395464 1.442677 -0.585056 12 1 0 -1.117266 1.287191 1.202739 13 1 0 -2.229524 0.879201 -0.528789 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1282267 5.9069262 5.0069863 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2824624481 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= 78 RedAO= T EigKep= 4.74D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509662/Gau-8734.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999988 -0.004724 0.000691 -0.001180 Ang= -0.56 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.538806876 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0105 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 0.000163714 0.000981595 -0.000518883 2 6 0.000296412 -0.002268806 0.001199310 3 1 -0.000054879 0.000641936 0.000113069 4 6 -0.000692718 0.001122911 0.000091987 5 1 -0.000660476 -0.000006462 -0.000015019 6 1 0.000196071 0.000041187 -0.000301724 7 1 0.000069530 -0.000308415 -0.000051137 8 1 -0.000203898 -0.000437352 -0.000050051 9 1 -0.000197782 0.000113801 -0.000162232 10 5 -0.000062107 0.000304917 -0.000159670 11 1 0.000292700 -0.000320135 -0.000317293 12 1 -0.000947994 0.000473760 -0.001252862 13 1 0.001801425 -0.000338937 0.001424507 ------------------------------------------------------------------- Cartesian Forces: Max 0.002268806 RMS 0.000708693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001691887 RMS 0.000434125 Search for a saddle point. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- 0.00434 0.00807 0.02783 0.02935 0.03927 Eigenvalues --- 0.04836 0.05390 0.05596 0.05808 0.06132 Eigenvalues --- 0.06942 0.07588 0.08731 0.10455 0.10919 Eigenvalues --- 0.11181 0.13912 0.15338 0.15987 0.15995 Eigenvalues --- 0.15997 0.17594 0.21607 0.31923 0.33442 Eigenvalues --- 0.33822 0.34371 0.34409 0.34804 0.34957 Eigenvalues --- 0.35260 0.35315 0.40991 Eigenvectors required to have negative eigenvalues: D8 D2 D5 D9 D3 1 -0.31578 -0.31524 -0.30877 -0.30555 -0.30501 D6 D7 D1 D4 D30 1 -0.29854 -0.29176 -0.29122 -0.28475 -0.14377 RFO step: Lambda0=4.340318815D-03 Lambda=-1.93372237D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01923450 RMS(Int)= 0.00035228 Iteration 2 RMS(Cart)= 0.00036746 RMS(Int)= 0.00000599 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84609 0.00078 0.00000 0.00188 0.00188 2.84798 R2 2.07514 -0.00026 0.00000 -0.00058 -0.00058 2.07455 R3 2.06665 0.00014 0.00000 0.00032 0.00032 2.06697 R4 2.06628 0.00020 0.00000 0.00046 0.00046 2.06673 R5 2.05554 0.00002 0.00000 0.00003 0.00003 2.05557 R6 2.65248 0.00063 0.00000 0.00081 0.00081 2.65328 R7 3.33322 -0.00028 0.00000 -0.00547 -0.00547 3.32775 R8 2.04936 -0.00012 0.00000 -0.00026 -0.00026 2.04910 R9 2.05155 -0.00001 0.00000 -0.00001 -0.00001 2.05154 R10 3.29286 0.00016 0.00000 0.00133 0.00133 3.29419 R11 2.33837 -0.00001 0.00000 0.00063 0.00063 2.33900 R12 2.26111 0.00124 0.00000 0.00320 0.00320 2.26431 R13 2.25815 0.00169 0.00000 0.00420 0.00420 2.26236 A1 1.89582 0.00023 0.00000 0.00170 0.00170 1.89753 A2 1.95637 -0.00007 0.00000 -0.00046 -0.00047 1.95591 A3 1.93544 0.00007 0.00000 -0.00010 -0.00010 1.93533 A4 1.88764 0.00002 0.00000 0.00086 0.00086 1.88850 A5 1.88685 -0.00013 0.00000 -0.00041 -0.00041 1.88643 A6 1.89988 -0.00012 0.00000 -0.00154 -0.00154 1.89833 A7 2.02429 0.00028 0.00000 0.00042 0.00041 2.02470 A8 2.14489 -0.00038 0.00000 -0.00237 -0.00237 2.14252 A9 1.69800 -0.00025 0.00000 -0.00088 -0.00087 1.69713 A10 2.05810 0.00000 0.00000 -0.00064 -0.00065 2.05745 A11 1.54402 -0.00000 0.00000 0.00389 0.00389 1.54791 A12 1.77209 0.00056 0.00000 0.00452 0.00451 1.77660 A13 2.07701 0.00021 0.00000 0.00358 0.00358 2.08060 A14 2.08009 0.00016 0.00000 -0.00206 -0.00205 2.07804 A15 1.26411 -0.00074 0.00000 -0.00358 -0.00359 1.26052 A16 2.01967 -0.00025 0.00000 -0.00045 -0.00045 2.01922 A17 1.93521 0.00025 0.00000 -0.00120 -0.00119 1.93402 A18 1.92715 0.00027 0.00000 0.00255 0.00255 1.92969 A19 1.92701 0.00073 0.00000 0.00181 0.00179 1.92880 A20 1.88605 -0.00101 0.00000 -0.00588 -0.00588 1.88017 A21 1.85002 0.00017 0.00000 0.00170 0.00171 1.85173 A22 1.83683 -0.00001 0.00000 0.00041 0.00041 1.83724 A23 1.81859 -0.00075 0.00000 -0.00860 -0.00860 1.80999 A24 2.14038 0.00097 0.00000 0.01031 0.01031 2.15069 A25 1.31305 -0.00052 0.00000 -0.00147 -0.00149 1.31156 D1 -1.33358 0.00020 0.00000 0.05165 0.05166 -1.28193 D2 1.44705 -0.00010 0.00000 0.04352 0.04353 1.49058 D3 -2.93669 0.00028 0.00000 0.04767 0.04766 -2.88903 D4 0.75115 0.00033 0.00000 0.05355 0.05355 0.80471 D5 -2.75140 0.00003 0.00000 0.04542 0.04542 -2.70597 D6 -0.85196 0.00042 0.00000 0.04956 0.04956 -0.80240 D7 2.87849 0.00017 0.00000 0.05117 0.05117 2.92966 D8 -0.62406 -0.00012 0.00000 0.04303 0.04304 -0.58102 D9 1.27539 0.00026 0.00000 0.04718 0.04717 1.32256 D10 -2.66471 -0.00002 0.00000 0.00367 0.00366 -2.66105 D11 -0.02246 0.00017 0.00000 0.00591 0.00590 -0.01656 D12 1.79305 0.00009 0.00000 0.00747 0.00747 1.80052 D13 0.10937 -0.00027 0.00000 -0.00441 -0.00442 0.10496 D14 2.75162 -0.00008 0.00000 -0.00218 -0.00217 2.74945 D15 -1.71606 -0.00016 0.00000 -0.00061 -0.00060 -1.71666 D16 1.75746 0.00003 0.00000 0.00240 0.00240 1.75986 D17 -1.88348 0.00023 0.00000 0.00464 0.00465 -1.87883 D18 -0.06797 0.00014 0.00000 0.00621 0.00621 -0.06176 D19 -2.10109 0.00012 0.00000 -0.00725 -0.00725 -2.10834 D20 2.15747 -0.00016 0.00000 -0.00814 -0.00814 2.14934 D21 0.09443 -0.00020 0.00000 -0.00869 -0.00870 0.08574 D22 0.10139 -0.00021 0.00000 -0.00949 -0.00949 0.09190 D23 -1.89890 -0.00001 0.00000 -0.00765 -0.00764 -1.90654 D24 2.06081 -0.00066 0.00000 -0.01777 -0.01777 2.04304 D25 -1.90677 -0.00019 0.00000 -0.01261 -0.01260 -1.91938 D26 2.37613 0.00001 0.00000 -0.01076 -0.01076 2.36537 D27 0.05265 -0.00064 0.00000 -0.02089 -0.02089 0.03176 D28 2.11427 -0.00027 0.00000 -0.01310 -0.01310 2.10117 D29 0.11399 -0.00008 0.00000 -0.01125 -0.01125 0.10273 D30 -2.20950 -0.00073 0.00000 -0.02138 -0.02138 -2.23088 D31 -0.07949 0.00014 0.00000 0.00734 0.00734 -0.07215 D32 1.95168 -0.00069 0.00000 0.00154 0.00155 1.95322 D33 -2.05904 0.00002 0.00000 0.00901 0.00902 -2.05003 Item Value Threshold Converged? Maximum Force 0.001692 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.083504 0.001800 NO RMS Displacement 0.019233 0.001200 NO Predicted change in Energy=-5.808450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007439 -0.012769 0.014027 2 6 0 -0.001660 -0.017741 1.521092 3 1 0 0.976991 0.019922 1.994422 4 6 0 -1.116198 0.361188 2.286333 5 1 0 -0.962447 0.769029 3.279214 6 1 0 -2.018650 0.686855 1.778290 7 1 0 0.247167 0.996120 -0.335966 8 1 0 0.722533 -0.713101 -0.401983 9 1 0 -0.998440 -0.266335 -0.372923 10 5 0 -1.021096 -1.379264 2.310123 11 1 0 0.005873 -1.765384 1.737181 12 1 0 -1.928043 -1.803217 1.651755 13 1 0 -0.840678 -1.686230 3.453135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507084 0.000000 3 H 2.211818 1.087758 0.000000 4 C 2.555889 1.404058 2.140822 0.000000 5 H 3.490658 2.152466 2.444028 1.084336 0.000000 6 H 2.765334 2.151943 3.076586 1.085627 1.837141 7 H 1.097805 2.130374 2.629889 3.022971 3.818935 8 H 1.093795 2.169377 2.518895 3.429588 4.311273 9 H 1.093668 2.154684 3.096546 2.734830 3.796232 10 B 2.857772 1.874984 2.459622 1.743211 2.357485 11 H 2.457864 1.760967 2.048551 2.466358 3.120698 12 H 3.094604 2.629819 3.446807 2.397172 3.193344 13 H 3.914361 2.687117 2.888376 2.372606 2.464421 6 7 8 9 10 6 H 0.000000 7 H 3.114427 0.000000 8 H 3.771943 1.775321 0.000000 9 H 2.564589 1.773892 1.778255 0.000000 10 B 2.355166 3.775278 3.292345 2.904799 0.000000 11 H 3.180229 3.461512 2.489363 2.776388 1.237746 12 H 2.494931 4.064340 3.525868 2.706564 1.198222 13 H 3.134366 4.768196 4.272300 4.084080 1.197187 11 12 13 11 H 0.000000 12 H 1.936171 0.000000 13 H 1.915049 2.107372 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] 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 1.557002 0.141662 0.160261 2 6 0 0.239499 -0.192777 -0.490615 3 1 0 0.237736 -0.218766 -1.578061 4 6 0 -0.792083 -0.865216 0.183953 5 1 0 -1.493491 -1.465079 -0.385237 6 1 0 -0.635902 -1.173554 1.213088 7 1 0 2.225382 -0.724339 0.068138 8 1 0 2.042763 1.000021 -0.312650 9 1 0 1.423028 0.355431 1.224433 10 5 0 -1.217747 0.823547 0.108621 11 1 0 -0.392292 1.449076 -0.569136 12 1 0 -1.123116 1.273341 1.215177 13 1 0 -2.221885 0.884117 -0.540451 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1261997 5.9063660 5.0084064 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2755127452 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= 78 RedAO= T EigKep= 4.73D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509662/Gau-8734.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005657 -0.000582 -0.000547 Ang= -0.65 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.538938325 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0105 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 0.000122329 0.000423409 -0.000143912 2 6 0.000258867 -0.001480371 0.000563263 3 1 0.000017956 0.000363096 -0.000008333 4 6 -0.000338573 0.000788825 0.000114283 5 1 -0.000424177 0.000052993 -0.000013135 6 1 0.000100363 -0.000115111 -0.000205738 7 1 0.000060144 -0.000121577 0.000040116 8 1 -0.000075188 -0.000129340 -0.000098842 9 1 -0.000086780 -0.000003693 -0.000038686 10 5 -0.000235263 0.000070768 0.000205291 11 1 -0.000018207 0.000036831 -0.000458710 12 1 -0.000246382 0.000262581 -0.000435606 13 1 0.000864913 -0.000148412 0.000480007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001480371 RMS 0.000379513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627181 RMS 0.000197912 Search for a saddle point. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00217 0.00668 0.02657 0.02898 0.03921 Eigenvalues --- 0.04840 0.05181 0.05593 0.05808 0.06132 Eigenvalues --- 0.06938 0.07552 0.08728 0.10389 0.10858 Eigenvalues --- 0.11163 0.13903 0.15268 0.15987 0.15991 Eigenvalues --- 0.15995 0.17507 0.21603 0.31899 0.33306 Eigenvalues --- 0.33816 0.34370 0.34406 0.34791 0.34957 Eigenvalues --- 0.35260 0.35315 0.40903 Eigenvectors required to have negative eigenvalues: D1 D7 D4 D3 D9 1 -0.34289 -0.34269 -0.34021 -0.33224 -0.33204 D6 D2 D8 D5 D15 1 -0.32956 -0.32708 -0.32688 -0.32439 0.01194 RFO step: Lambda0=2.178347068D-03 Lambda=-9.17369940D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01543976 RMS(Int)= 0.00018183 Iteration 2 RMS(Cart)= 0.00020236 RMS(Int)= 0.00002714 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84798 0.00024 0.00000 0.00182 0.00182 2.84980 R2 2.07455 -0.00011 0.00000 -0.00067 -0.00067 2.07388 R3 2.06697 0.00007 0.00000 0.00038 0.00038 2.06735 R4 2.06673 0.00009 0.00000 0.00056 0.00056 2.06730 R5 2.05557 0.00002 0.00000 0.00006 0.00006 2.05562 R6 2.65328 0.00047 0.00000 0.00136 0.00135 2.65463 R7 3.32775 -0.00032 0.00000 -0.00948 -0.00948 3.31826 R8 2.04910 -0.00005 0.00000 -0.00035 -0.00035 2.04875 R9 2.05154 -0.00002 0.00000 0.00002 0.00002 2.05156 R10 3.29419 0.00009 0.00000 0.00094 0.00094 3.29513 R11 2.33900 0.00006 0.00000 0.00082 0.00084 2.33984 R12 2.26431 0.00033 0.00000 0.00233 0.00233 2.26664 R13 2.26236 0.00063 0.00000 0.00391 0.00391 2.26626 A1 1.89753 -0.00001 0.00000 0.00078 0.00078 1.89831 A2 1.95591 0.00011 0.00000 0.00044 0.00044 1.95635 A3 1.93533 -0.00002 0.00000 -0.00003 -0.00003 1.93530 A4 1.88850 -0.00002 0.00000 0.00053 0.00053 1.88902 A5 1.88643 0.00002 0.00000 -0.00023 -0.00023 1.88621 A6 1.89833 -0.00008 0.00000 -0.00149 -0.00149 1.89685 A7 2.02470 0.00006 0.00000 0.00042 0.00041 2.02510 A8 2.14252 -0.00019 0.00000 -0.00273 -0.00273 2.13979 A9 1.69713 -0.00013 0.00000 -0.00309 -0.00306 1.69407 A10 2.05745 0.00006 0.00000 -0.00056 -0.00058 2.05687 A11 1.54791 0.00006 0.00000 0.00553 0.00556 1.55347 A12 1.77660 0.00027 0.00000 0.00581 0.00576 1.78236 A13 2.08060 0.00014 0.00000 0.00580 0.00582 2.08642 A14 2.07804 0.00006 0.00000 -0.00364 -0.00364 2.07440 A15 1.26052 -0.00037 0.00000 -0.00403 -0.00411 1.25640 A16 2.01922 -0.00012 0.00000 -0.00044 -0.00046 2.01876 A17 1.93402 0.00015 0.00000 -0.00224 -0.00221 1.93182 A18 1.92969 0.00008 0.00000 0.00287 0.00291 1.93260 A19 1.92880 0.00029 0.00000 0.00157 0.00148 1.93029 A20 1.88017 -0.00044 0.00000 -0.00714 -0.00713 1.87305 A21 1.85173 0.00015 0.00000 0.00422 0.00424 1.85597 A22 1.83724 -0.00007 0.00000 -0.00199 -0.00196 1.83528 A23 1.80999 -0.00033 0.00000 -0.00800 -0.00799 1.80200 A24 2.15069 0.00043 0.00000 0.01100 0.01100 2.16169 A25 1.31156 -0.00017 0.00000 -0.00057 -0.00068 1.31088 D1 -1.28193 0.00011 0.00000 -0.02960 -0.02959 -1.31152 D2 1.49058 -0.00007 0.00000 -0.03836 -0.03834 1.45224 D3 -2.88903 0.00010 0.00000 -0.03435 -0.03438 -2.92341 D4 0.80471 0.00014 0.00000 -0.02816 -0.02815 0.77656 D5 -2.70597 -0.00004 0.00000 -0.03691 -0.03690 -2.74287 D6 -0.80240 0.00013 0.00000 -0.03291 -0.03293 -0.83533 D7 2.92966 0.00010 0.00000 -0.02979 -0.02978 2.89988 D8 -0.58102 -0.00008 0.00000 -0.03854 -0.03852 -0.61954 D9 1.32256 0.00009 0.00000 -0.03453 -0.03456 1.28800 D10 -2.66105 0.00003 0.00000 0.00853 0.00851 -2.65254 D11 -0.01656 0.00017 0.00000 0.01217 0.01218 -0.00438 D12 1.80052 0.00006 0.00000 0.01422 0.01424 1.81476 D13 0.10496 -0.00015 0.00000 -0.00019 -0.00020 0.10475 D14 2.74945 -0.00002 0.00000 0.00345 0.00347 2.75291 D15 -1.71666 -0.00012 0.00000 0.00549 0.00553 -1.71113 D16 1.75986 0.00008 0.00000 0.00927 0.00926 1.76912 D17 -1.87883 0.00021 0.00000 0.01291 0.01293 -1.86590 D18 -0.06176 0.00011 0.00000 0.01496 0.01499 -0.04676 D19 -2.10834 0.00000 0.00000 -0.01869 -0.01869 -2.12703 D20 2.14934 -0.00006 0.00000 -0.01972 -0.01971 2.12963 D21 0.08574 -0.00016 0.00000 -0.02089 -0.02091 0.06483 D22 0.09190 -0.00017 0.00000 -0.02264 -0.02260 0.06930 D23 -1.90654 0.00000 0.00000 -0.01712 -0.01709 -1.92363 D24 2.04304 -0.00034 0.00000 -0.02903 -0.02902 2.01403 D25 -1.91938 -0.00019 0.00000 -0.02824 -0.02821 -1.94759 D26 2.36537 -0.00002 0.00000 -0.02271 -0.02270 2.34267 D27 0.03176 -0.00036 0.00000 -0.03462 -0.03462 -0.00286 D28 2.10117 -0.00022 0.00000 -0.02816 -0.02816 2.07301 D29 0.10273 -0.00004 0.00000 -0.02264 -0.02265 0.08008 D30 -2.23088 -0.00038 0.00000 -0.03455 -0.03457 -2.26545 D31 -0.07215 0.00012 0.00000 0.01760 0.01761 -0.05454 D32 1.95322 -0.00029 0.00000 0.00889 0.00890 1.96212 D33 -2.05003 -0.00001 0.00000 0.01617 0.01620 -2.03383 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.049940 0.001800 NO RMS Displacement 0.015438 0.001200 NO Predicted change in Energy=-1.824432D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003070 -0.012070 0.014502 2 6 0 -0.002154 -0.026511 1.522483 3 1 0 0.974970 0.003616 1.999562 4 6 0 -1.116462 0.363477 2.283800 5 1 0 -0.968751 0.771960 3.277131 6 1 0 -2.013712 0.692477 1.768716 7 1 0 0.227309 1.004475 -0.328955 8 1 0 0.744534 -0.692400 -0.403905 9 1 0 -0.986380 -0.288048 -0.377543 10 5 0 -1.025401 -1.377589 2.313990 11 1 0 -0.011763 -1.771095 1.721705 12 1 0 -1.946958 -1.794547 1.669345 13 1 0 -0.814251 -1.684674 3.453869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508050 0.000000 3 H 2.212978 1.087788 0.000000 4 C 2.555463 1.404770 2.141116 0.000000 5 H 3.491703 2.156538 2.449609 1.084151 0.000000 6 H 2.759770 2.150335 3.075718 1.085638 1.836731 7 H 1.097452 2.131527 2.642481 3.007172 3.806373 8 H 1.093995 2.170696 2.512806 3.435395 4.316216 9 H 1.093966 2.155736 3.095576 2.743018 3.805334 10 B 2.863118 1.870543 2.451138 1.743708 2.356144 11 H 2.451282 1.755949 2.049499 2.468342 3.130864 12 H 3.113588 2.632449 3.446752 2.392561 3.182582 13 H 3.909586 2.671939 2.857733 2.378091 2.467824 6 7 8 9 10 6 H 0.000000 7 H 3.085407 0.000000 8 H 3.774399 1.775534 0.000000 9 H 2.573570 1.773702 1.777712 0.000000 10 B 2.357807 3.772091 3.314982 2.903957 0.000000 11 H 3.174775 3.459212 2.500757 2.748844 1.238189 12 H 2.489904 4.068804 3.571726 2.716983 1.199453 13 H 3.151078 4.756692 4.277480 4.081655 1.199254 11 12 13 11 H 0.000000 12 H 1.936045 0.000000 13 H 1.910981 2.116512 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] 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 1.558878 0.139417 0.159326 2 6 0 0.236945 -0.181627 -0.491548 3 1 0 0.230742 -0.193236 -1.579257 4 6 0 -0.789248 -0.868724 0.177933 5 1 0 -1.492729 -1.465704 -0.391377 6 1 0 -0.625276 -1.185760 1.203219 7 1 0 2.213496 -0.737886 0.080489 8 1 0 2.059835 0.984637 -0.321788 9 1 0 1.425481 0.369027 1.220574 10 5 0 -1.222007 0.819277 0.115563 11 1 0 -0.386069 1.459482 -0.535940 12 1 0 -1.144982 1.249124 1.232696 13 1 0 -2.209909 0.889533 -0.560694 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1446707 5.8980254 5.0059105 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2647200553 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= 78 RedAO= T EigKep= 4.76D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509662/Gau-8734.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999991 -0.004126 0.000116 -0.000333 Ang= -0.47 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.538969567 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0105 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 0.000030120 0.000009164 0.000017751 2 6 0.000499020 -0.000739590 0.000223514 3 1 0.000020780 0.000400719 -0.000050955 4 6 -0.000221028 -0.000152004 -0.000130797 5 1 -0.000018160 0.000111364 -0.000058128 6 1 -0.000031433 -0.000162773 -0.000059439 7 1 0.000161148 -0.000000601 -0.000025048 8 1 -0.000142597 -0.000141697 0.000035401 9 1 -0.000049507 0.000176367 0.000081154 10 5 -0.000278157 0.000113578 0.001030323 11 1 -0.000138245 0.000457319 -0.000789040 12 1 0.000347698 -0.000005602 0.000091645 13 1 -0.000179637 -0.000066244 -0.000366382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030323 RMS 0.000302060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441053 RMS 0.000136620 Search for a saddle point. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00205 0.00400 0.02636 0.02968 0.03920 Eigenvalues --- 0.04873 0.05165 0.05593 0.05814 0.06131 Eigenvalues --- 0.06937 0.07543 0.08740 0.10452 0.10907 Eigenvalues --- 0.11161 0.13915 0.15278 0.15986 0.15991 Eigenvalues --- 0.15997 0.17569 0.21621 0.31933 0.33460 Eigenvalues --- 0.33817 0.34369 0.34406 0.34791 0.34957 Eigenvalues --- 0.35260 0.35315 0.40893 Eigenvectors required to have negative eigenvalues: D3 D9 D1 D7 D6 1 -0.33267 -0.33196 -0.33156 -0.33085 -0.32752 D2 D4 D8 D5 D28 1 -0.32671 -0.32642 -0.32600 -0.32156 -0.05384 RFO step: Lambda0=2.085629750D-03 Lambda=-4.72230039D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01382726 RMS(Int)= 0.00016478 Iteration 2 RMS(Cart)= 0.00017554 RMS(Int)= 0.00005186 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84980 -0.00011 0.00000 0.00012 0.00012 2.84992 R2 2.07388 0.00004 0.00000 -0.00002 -0.00002 2.07386 R3 2.06735 -0.00002 0.00000 -0.00001 -0.00001 2.06734 R4 2.06730 -0.00003 0.00000 0.00009 0.00009 2.06738 R5 2.05562 0.00001 0.00000 0.00000 0.00000 2.05563 R6 2.65463 0.00021 0.00000 0.00121 0.00119 2.65582 R7 3.31826 -0.00044 0.00000 -0.01469 -0.01470 3.30356 R8 2.04875 -0.00001 0.00000 -0.00027 -0.00027 2.04848 R9 2.05156 0.00001 0.00000 0.00017 0.00017 2.05173 R10 3.29513 -0.00008 0.00000 -0.00232 -0.00231 3.29282 R11 2.33984 0.00028 0.00000 0.00244 0.00246 2.34230 R12 2.26664 -0.00031 0.00000 -0.00123 -0.00123 2.26541 R13 2.26626 -0.00036 0.00000 -0.00079 -0.00079 2.26547 A1 1.89831 0.00005 0.00000 0.00108 0.00108 1.89939 A2 1.95635 -0.00003 0.00000 -0.00033 -0.00033 1.95602 A3 1.93530 -0.00011 0.00000 -0.00125 -0.00125 1.93405 A4 1.88902 0.00002 0.00000 0.00103 0.00103 1.89005 A5 1.88621 0.00002 0.00000 -0.00025 -0.00025 1.88596 A6 1.89685 0.00005 0.00000 -0.00022 -0.00022 1.89662 A7 2.02510 -0.00000 0.00000 0.00049 0.00048 2.02558 A8 2.13979 -0.00011 0.00000 -0.00267 -0.00266 2.13713 A9 1.69407 -0.00008 0.00000 -0.00622 -0.00619 1.68787 A10 2.05687 0.00010 0.00000 0.00037 0.00037 2.05724 A11 1.55347 0.00016 0.00000 0.00843 0.00848 1.56195 A12 1.78236 -0.00000 0.00000 0.00338 0.00328 1.78564 A13 2.08642 -0.00003 0.00000 0.00280 0.00288 2.08930 A14 2.07440 -0.00001 0.00000 -0.00277 -0.00278 2.07162 A15 1.25640 0.00006 0.00000 -0.00081 -0.00098 1.25543 A16 2.01876 0.00003 0.00000 0.00046 0.00043 2.01919 A17 1.93182 0.00003 0.00000 -0.00145 -0.00143 1.93038 A18 1.93260 -0.00009 0.00000 0.00109 0.00119 1.93379 A19 1.93029 -0.00023 0.00000 -0.00315 -0.00331 1.92697 A20 1.87305 0.00009 0.00000 -0.00333 -0.00335 1.86970 A21 1.85597 0.00025 0.00000 0.00855 0.00859 1.86456 A22 1.83528 -0.00017 0.00000 -0.00824 -0.00818 1.82710 A23 1.80200 0.00014 0.00000 0.00216 0.00216 1.80416 A24 2.16169 -0.00013 0.00000 0.00307 0.00306 2.16474 A25 1.31088 0.00019 0.00000 0.00344 0.00325 1.31413 D1 -1.31152 0.00016 0.00000 -0.02274 -0.02273 -1.33425 D2 1.45224 0.00013 0.00000 -0.02796 -0.02792 1.42432 D3 -2.92341 0.00002 0.00000 -0.02920 -0.02925 -2.95266 D4 0.77656 0.00019 0.00000 -0.02095 -0.02094 0.75562 D5 -2.74287 0.00016 0.00000 -0.02617 -0.02613 -2.76900 D6 -0.83533 0.00006 0.00000 -0.02741 -0.02746 -0.86279 D7 2.89988 0.00017 0.00000 -0.02236 -0.02235 2.87754 D8 -0.61954 0.00013 0.00000 -0.02758 -0.02754 -0.64708 D9 1.28800 0.00003 0.00000 -0.02882 -0.02887 1.25913 D10 -2.65254 0.00004 0.00000 0.01125 0.01121 -2.64132 D11 -0.00438 0.00004 0.00000 0.01248 0.01249 0.00811 D12 1.81476 -0.00004 0.00000 0.01389 0.01394 1.82870 D13 0.10475 -0.00001 0.00000 0.00595 0.00594 0.11069 D14 2.75291 -0.00001 0.00000 0.00718 0.00721 2.76013 D15 -1.71113 -0.00009 0.00000 0.00859 0.00866 -1.70247 D16 1.76912 0.00019 0.00000 0.01770 0.01771 1.78683 D17 -1.86590 0.00019 0.00000 0.01893 0.01899 -1.84692 D18 -0.04676 0.00012 0.00000 0.02034 0.02043 -0.02633 D19 -2.12703 -0.00002 0.00000 -0.02440 -0.02441 -2.15144 D20 2.12963 -0.00003 0.00000 -0.02572 -0.02570 2.10393 D21 0.06483 -0.00017 0.00000 -0.02841 -0.02844 0.03639 D22 0.06930 -0.00020 0.00000 -0.03068 -0.03058 0.03872 D23 -1.92363 0.00007 0.00000 -0.01749 -0.01742 -1.94105 D24 2.01403 -0.00002 0.00000 -0.02519 -0.02515 1.98887 D25 -1.94759 -0.00018 0.00000 -0.03377 -0.03370 -1.98129 D26 2.34267 0.00009 0.00000 -0.02057 -0.02054 2.32213 D27 -0.00286 0.00000 0.00000 -0.02828 -0.02827 -0.03113 D28 2.07301 -0.00017 0.00000 -0.03410 -0.03408 2.03893 D29 0.08008 0.00009 0.00000 -0.02090 -0.02092 0.05916 D30 -2.26545 0.00001 0.00000 -0.02861 -0.02865 -2.29410 D31 -0.05454 0.00014 0.00000 0.02393 0.02395 -0.03059 D32 1.96212 0.00005 0.00000 0.01403 0.01406 1.97619 D33 -2.03383 -0.00011 0.00000 0.01433 0.01438 -2.01944 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.044242 0.001800 NO RMS Displacement 0.013805 0.001200 NO Predicted change in Energy= 1.259838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001981 -0.010347 0.015184 2 6 0 -0.002110 -0.033366 1.523116 3 1 0 0.973346 -0.010472 2.003999 4 6 0 -1.117380 0.364115 2.280301 5 1 0 -0.973770 0.776405 3.272504 6 1 0 -2.011183 0.692784 1.758865 7 1 0 0.215009 1.011778 -0.322831 8 1 0 0.762153 -0.676077 -0.404051 9 1 0 -0.975412 -0.301650 -0.380678 10 5 0 -1.029049 -1.375666 2.320550 11 1 0 -0.031610 -1.772238 1.700721 12 1 0 -1.962002 -1.791117 1.692757 13 1 0 -0.792061 -1.685078 3.454264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508113 0.000000 3 H 2.213354 1.087790 0.000000 4 C 2.554202 1.405399 2.141913 0.000000 5 H 3.490158 2.158752 2.453475 1.084008 0.000000 6 H 2.754569 2.149243 3.076048 1.085727 1.836932 7 H 1.097439 2.132366 2.652208 2.995166 3.794077 8 H 1.093991 2.170518 2.507257 3.438080 4.317429 9 H 1.094011 2.154930 3.093401 2.746672 3.808930 10 B 2.870859 1.868763 2.444083 1.742487 2.353865 11 H 2.438529 1.748167 2.050788 2.465525 3.139068 12 H 3.137295 2.638113 3.447294 2.388225 3.172439 13 H 3.906724 2.661110 2.832707 2.383949 2.474864 6 7 8 9 10 6 H 0.000000 7 H 3.064498 0.000000 8 H 3.774041 1.776181 0.000000 9 H 2.576697 1.773567 1.777603 0.000000 10 B 2.357660 3.772934 3.334859 2.907408 0.000000 11 H 3.162028 3.450554 2.502337 2.717648 1.239493 12 H 2.485267 4.081444 3.613992 2.736970 1.198801 13 H 3.164626 4.749069 4.280217 4.080964 1.198835 11 12 13 11 H 0.000000 12 H 1.930501 0.000000 13 H 1.913321 2.117289 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] 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 1.560738 0.138922 0.159098 2 6 0 0.236397 -0.171724 -0.492075 3 1 0 0.226644 -0.169779 -1.579820 4 6 0 -0.785125 -0.871366 0.172862 5 1 0 -1.486312 -1.469275 -0.398028 6 1 0 -0.615992 -1.193187 1.195910 7 1 0 2.206222 -0.745813 0.088611 8 1 0 2.071215 0.975935 -0.326330 9 1 0 1.426637 0.377333 1.218361 10 5 0 -1.229675 0.812613 0.119470 11 1 0 -0.376696 1.465394 -0.499115 12 1 0 -1.174659 1.228023 1.242650 13 1 0 -2.200745 0.893313 -0.578896 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1878205 5.8849349 5.0016250 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2742733980 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= 78 RedAO= T EigKep= 4.78D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509662/Gau-8734.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999993 -0.003628 0.000560 -0.001063 Ang= -0.44 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.538968496 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0105 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 0.000000259 -0.000179952 -0.000103943 2 6 0.000534565 -0.000645797 0.000075972 3 1 0.000005786 0.000524029 -0.000017647 4 6 -0.000442097 -0.000785445 -0.000008189 5 1 0.000149708 0.000125270 -0.000018654 6 1 0.000017481 0.000048883 0.000067149 7 1 0.000226872 -0.000067081 0.000003059 8 1 -0.000159218 -0.000164146 -0.000042612 9 1 -0.000083367 0.000256804 -0.000003126 10 5 0.000055414 0.000428472 0.000987332 11 1 -0.000057497 0.000739395 -0.000580062 12 1 0.000147277 -0.000171781 -0.000123338 13 1 -0.000395182 -0.000108650 -0.000235940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987332 RMS 0.000336110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000629073 RMS 0.000153777 Search for a saddle point. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00185 0.00311 0.02672 0.02968 0.03923 Eigenvalues --- 0.04846 0.05222 0.05594 0.05817 0.06131 Eigenvalues --- 0.06938 0.07519 0.08737 0.10457 0.10948 Eigenvalues --- 0.11156 0.13914 0.15315 0.15987 0.15990 Eigenvalues --- 0.15996 0.17579 0.21612 0.31918 0.33436 Eigenvalues --- 0.33818 0.34369 0.34406 0.34795 0.34957 Eigenvalues --- 0.35260 0.35315 0.40880 Eigenvectors required to have negative eigenvalues: D3 D9 D6 D2 D8 1 0.31977 0.31622 0.31327 0.30601 0.30247 D5 D1 D7 D4 D28 1 0.29951 0.29470 0.29116 0.28820 0.13550 RFO step: Lambda0=1.908009336D-03 Lambda=-4.38712527D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01317044 RMS(Int)= 0.00020183 Iteration 2 RMS(Cart)= 0.00020131 RMS(Int)= 0.00008322 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84992 0.00014 0.00000 0.00126 0.00126 2.85118 R2 2.07386 -0.00002 0.00000 -0.00025 -0.00025 2.07361 R3 2.06734 0.00001 0.00000 0.00009 0.00009 2.06743 R4 2.06738 0.00001 0.00000 0.00022 0.00022 2.06760 R5 2.05563 0.00001 0.00000 0.00003 0.00003 2.05566 R6 2.65582 0.00032 0.00000 0.00234 0.00229 2.65811 R7 3.30356 -0.00063 0.00000 -0.02551 -0.02553 3.27803 R8 2.04848 0.00005 0.00000 0.00003 0.00003 2.04851 R9 2.05173 -0.00003 0.00000 -0.00001 -0.00001 2.05172 R10 3.29282 -0.00027 0.00000 -0.00681 -0.00678 3.28604 R11 2.34230 0.00026 0.00000 0.00333 0.00338 2.34568 R12 2.26541 0.00001 0.00000 -0.00061 -0.00061 2.26480 R13 2.26547 -0.00027 0.00000 -0.00155 -0.00155 2.26392 A1 1.89939 -0.00001 0.00000 0.00020 0.00020 1.89959 A2 1.95602 0.00006 0.00000 0.00093 0.00093 1.95695 A3 1.93405 -0.00000 0.00000 -0.00052 -0.00052 1.93353 A4 1.89005 -0.00003 0.00000 0.00034 0.00034 1.89039 A5 1.88596 -0.00001 0.00000 -0.00077 -0.00077 1.88519 A6 1.89662 -0.00001 0.00000 -0.00023 -0.00023 1.89639 A7 2.02558 -0.00002 0.00000 0.00062 0.00061 2.02619 A8 2.13713 0.00002 0.00000 -0.00179 -0.00178 2.13534 A9 1.68787 -0.00007 0.00000 -0.00893 -0.00892 1.67896 A10 2.05724 0.00000 0.00000 -0.00093 -0.00093 2.05630 A11 1.56195 0.00018 0.00000 0.01247 0.01256 1.57451 A12 1.78564 -0.00010 0.00000 0.00293 0.00278 1.78842 A13 2.08930 -0.00004 0.00000 0.00182 0.00195 2.09124 A14 2.07162 -0.00003 0.00000 -0.00360 -0.00365 2.06797 A15 1.25543 0.00011 0.00000 -0.00049 -0.00072 1.25471 A16 2.01919 0.00002 0.00000 0.00035 0.00029 2.01948 A17 1.93038 0.00003 0.00000 -0.00040 -0.00040 1.92998 A18 1.93379 -0.00004 0.00000 0.00322 0.00338 1.93717 A19 1.92697 -0.00029 0.00000 -0.00684 -0.00706 1.91991 A20 1.86970 0.00017 0.00000 -0.00263 -0.00271 1.86698 A21 1.86456 0.00021 0.00000 0.01226 0.01232 1.87688 A22 1.82710 -0.00016 0.00000 -0.01253 -0.01246 1.81464 A23 1.80416 0.00020 0.00000 0.00663 0.00662 1.81078 A24 2.16474 -0.00020 0.00000 0.00124 0.00121 2.16595 A25 1.31413 0.00028 0.00000 0.00629 0.00602 1.32014 D1 -1.33425 0.00020 0.00000 -0.01116 -0.01113 -1.34538 D2 1.42432 0.00021 0.00000 -0.01743 -0.01738 1.40694 D3 -2.95266 0.00004 0.00000 -0.02081 -0.02089 -2.97355 D4 0.75562 0.00020 0.00000 -0.01001 -0.00999 0.74563 D5 -2.76900 0.00021 0.00000 -0.01629 -0.01623 -2.78523 D6 -0.86279 0.00004 0.00000 -0.01967 -0.01975 -0.88254 D7 2.87754 0.00023 0.00000 -0.01003 -0.01001 2.86753 D8 -0.64708 0.00023 0.00000 -0.01631 -0.01625 -0.66333 D9 1.25913 0.00006 0.00000 -0.01969 -0.01977 1.23936 D10 -2.64132 0.00001 0.00000 0.01333 0.01328 -2.62805 D11 0.00811 -0.00011 0.00000 0.01020 0.01021 0.01832 D12 1.82870 -0.00010 0.00000 0.01440 0.01449 1.84319 D13 0.11069 0.00001 0.00000 0.00726 0.00725 0.11794 D14 2.76013 -0.00010 0.00000 0.00413 0.00418 2.76431 D15 -1.70247 -0.00009 0.00000 0.00834 0.00846 -1.69401 D16 1.78683 0.00016 0.00000 0.02315 0.02317 1.81001 D17 -1.84692 0.00005 0.00000 0.02002 0.02011 -1.82681 D18 -0.02633 0.00006 0.00000 0.02422 0.02439 -0.00194 D19 -2.15144 -0.00005 0.00000 -0.02950 -0.02953 -2.18097 D20 2.10393 -0.00005 0.00000 -0.03128 -0.03123 2.07270 D21 0.03639 -0.00009 0.00000 -0.03367 -0.03372 0.00267 D22 0.03872 -0.00010 0.00000 -0.03611 -0.03590 0.00282 D23 -1.94105 0.00014 0.00000 -0.01654 -0.01642 -1.95747 D24 1.98887 0.00011 0.00000 -0.02521 -0.02513 1.96375 D25 -1.98129 -0.00008 0.00000 -0.03802 -0.03789 -2.01918 D26 2.32213 0.00016 0.00000 -0.01845 -0.01841 2.30371 D27 -0.03113 0.00013 0.00000 -0.02712 -0.02712 -0.05825 D28 2.03893 -0.00009 0.00000 -0.04075 -0.04069 1.99824 D29 0.05916 0.00014 0.00000 -0.02118 -0.02121 0.03795 D30 -2.29410 0.00011 0.00000 -0.02985 -0.02991 -2.32401 D31 -0.03059 0.00007 0.00000 0.02831 0.02835 -0.00224 D32 1.97619 0.00005 0.00000 0.01543 0.01554 1.99172 D33 -2.01944 -0.00016 0.00000 0.01374 0.01383 -2.00561 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.047751 0.001800 NO RMS Displacement 0.013139 0.001200 NO Predicted change in Energy= 1.745306D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007225 -0.009450 0.015648 2 6 0 -0.003030 -0.040178 1.524080 3 1 0 0.970218 -0.021202 2.009624 4 6 0 -1.120410 0.362875 2.277452 5 1 0 -0.980457 0.781284 3.267632 6 1 0 -2.010237 0.691037 1.748952 7 1 0 0.211745 1.016198 -0.316471 8 1 0 0.774560 -0.666306 -0.404657 9 1 0 -0.966259 -0.307166 -0.385355 10 5 0 -1.031224 -1.372966 2.329163 11 1 0 -0.052282 -1.767480 1.675860 12 1 0 -1.974047 -1.790038 1.718026 13 1 0 -0.767891 -1.687537 3.454747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508780 0.000000 3 H 2.214370 1.087808 0.000000 4 C 2.554593 1.406613 2.142422 0.000000 5 H 3.489438 2.161050 2.455952 1.084025 0.000000 6 H 2.750487 2.148050 3.075442 1.085723 1.837112 7 H 1.097308 2.132999 2.657480 2.988294 3.784484 8 H 1.094038 2.171799 2.506631 3.441487 4.319874 9 H 1.094125 2.155234 3.093161 2.750138 3.811724 10 B 2.879220 1.865922 2.436214 1.738900 2.350339 11 H 2.418784 1.734657 2.050949 2.457890 3.145067 12 H 3.161333 2.642826 3.447101 2.382580 3.162309 13 H 3.904381 2.650713 2.808215 2.390499 2.485010 6 7 8 9 10 6 H 0.000000 7 H 3.051049 0.000000 8 H 3.772997 1.776333 0.000000 9 H 2.577123 1.773056 1.777584 0.000000 10 B 2.356951 3.775242 3.351716 2.916978 0.000000 11 H 3.143761 3.433359 2.494955 2.686350 1.241279 12 H 2.481531 4.097782 3.650123 2.763830 1.198479 13 H 3.179745 4.742568 4.279845 4.085482 1.198015 11 12 13 11 H 0.000000 12 H 1.922359 0.000000 13 H 1.919095 2.116960 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] 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 1.563324 0.137743 0.158625 2 6 0 0.235457 -0.161788 -0.492118 3 1 0 0.221818 -0.148311 -1.579756 4 6 0 -0.783040 -0.872419 0.168357 5 1 0 -1.480935 -1.471951 -0.404892 6 1 0 -0.608004 -1.200079 1.188551 7 1 0 2.201712 -0.751869 0.086958 8 1 0 2.080418 0.971756 -0.325064 9 1 0 1.431486 0.375086 1.218529 10 5 0 -1.237154 0.805503 0.122236 11 1 0 -0.361353 1.466613 -0.458007 12 1 0 -1.203622 1.208114 1.250568 13 1 0 -2.190192 0.901912 -0.597253 --------------------------------------------------------------------- Rotational constants (GHZ): 13.2514035 5.8681419 4.9962309 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2929495883 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= 78 RedAO= T EigKep= 4.80D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509662/Gau-8734.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999992 -0.003976 0.000522 -0.000683 Ang= -0.47 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.538961491 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0105 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 -0.000074665 -0.000096040 -0.000060818 2 6 0.000656146 -0.000948630 -0.000320312 3 1 0.000065672 0.000571668 -0.000099904 4 6 -0.000685049 -0.001206626 0.000128973 5 1 0.000310973 0.000135854 -0.000071397 6 1 -0.000031949 0.000264763 0.000205339 7 1 0.000279455 -0.000028206 -0.000011184 8 1 -0.000164064 -0.000191427 0.000014144 9 1 -0.000076608 0.000273272 0.000028294 10 5 -0.000174217 0.000700169 0.000603837 11 1 0.000211273 0.000989886 -0.000106575 12 1 0.000018818 -0.000294188 -0.000280958 13 1 -0.000335784 -0.000170493 -0.000029439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001206626 RMS 0.000405784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000802868 RMS 0.000187615 Search for a saddle point. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00172 0.00271 0.02697 0.03017 0.03929 Eigenvalues --- 0.04829 0.05244 0.05594 0.05816 0.06131 Eigenvalues --- 0.06941 0.07510 0.08733 0.10470 0.10962 Eigenvalues --- 0.11156 0.13920 0.15322 0.15987 0.15991 Eigenvalues --- 0.15998 0.17580 0.21599 0.31942 0.33495 Eigenvalues --- 0.33817 0.34369 0.34406 0.34795 0.34957 Eigenvalues --- 0.35260 0.35315 0.40861 Eigenvectors required to have negative eigenvalues: D3 D9 D6 D2 D8 1 0.29405 0.28976 0.28736 0.27450 0.27020 D5 D1 D7 D4 D28 1 0.26781 0.23928 0.23499 0.23259 0.19467 RFO step: Lambda0=1.785886051D-03 Lambda=-4.13644167D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01164375 RMS(Int)= 0.00018209 Iteration 2 RMS(Cart)= 0.00017371 RMS(Int)= 0.00008784 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85118 0.00003 0.00000 0.00084 0.00084 2.85202 R2 2.07361 0.00003 0.00000 -0.00001 -0.00001 2.07360 R3 2.06743 -0.00001 0.00000 0.00004 0.00004 2.06747 R4 2.06760 -0.00002 0.00000 0.00009 0.00009 2.06769 R5 2.05566 0.00002 0.00000 0.00014 0.00014 2.05580 R6 2.65811 0.00055 0.00000 0.00379 0.00374 2.66185 R7 3.27803 -0.00080 0.00000 -0.03491 -0.03493 3.24310 R8 2.04851 0.00003 0.00000 0.00004 0.00004 2.04855 R9 2.05172 0.00001 0.00000 0.00010 0.00010 2.05182 R10 3.28604 -0.00041 0.00000 -0.01086 -0.01083 3.27521 R11 2.34568 0.00028 0.00000 0.00414 0.00419 2.34986 R12 2.26480 0.00023 0.00000 0.00063 0.00063 2.26542 R13 2.26392 -0.00006 0.00000 -0.00093 -0.00093 2.26299 A1 1.89959 0.00001 0.00000 0.00034 0.00034 1.89993 A2 1.95695 -0.00002 0.00000 0.00022 0.00022 1.95717 A3 1.93353 -0.00002 0.00000 -0.00068 -0.00068 1.93285 A4 1.89039 -0.00000 0.00000 0.00035 0.00035 1.89074 A5 1.88519 0.00001 0.00000 -0.00030 -0.00030 1.88488 A6 1.89639 0.00003 0.00000 0.00008 0.00008 1.89647 A7 2.02619 -0.00007 0.00000 -0.00070 -0.00073 2.02546 A8 2.13534 0.00004 0.00000 -0.00177 -0.00177 2.13357 A9 1.67896 0.00009 0.00000 -0.00633 -0.00634 1.67262 A10 2.05630 0.00003 0.00000 -0.00103 -0.00104 2.05526 A11 1.57451 0.00014 0.00000 0.01419 0.01429 1.58881 A12 1.78842 -0.00021 0.00000 0.00211 0.00198 1.79040 A13 2.09124 -0.00010 0.00000 -0.00074 -0.00060 2.09065 A14 2.06797 0.00001 0.00000 -0.00285 -0.00293 2.06504 A15 1.25471 0.00015 0.00000 -0.00039 -0.00060 1.25411 A16 2.01948 -0.00001 0.00000 -0.00039 -0.00046 2.01902 A17 1.92998 0.00002 0.00000 0.00144 0.00142 1.93140 A18 1.93717 0.00003 0.00000 0.00598 0.00613 1.94330 A19 1.91991 -0.00032 0.00000 -0.01018 -0.01034 1.90957 A20 1.86698 0.00027 0.00000 0.00028 0.00014 1.86712 A21 1.87688 0.00019 0.00000 0.01310 0.01316 1.89005 A22 1.81464 -0.00011 0.00000 -0.01328 -0.01319 1.80145 A23 1.81078 0.00011 0.00000 0.00582 0.00580 1.81658 A24 2.16595 -0.00021 0.00000 0.00114 0.00108 2.16703 A25 1.32014 0.00038 0.00000 0.00859 0.00835 1.32849 D1 -1.34538 0.00025 0.00000 0.00169 0.00171 -1.34367 D2 1.40694 0.00024 0.00000 -0.00851 -0.00845 1.39849 D3 -2.97355 0.00005 0.00000 -0.01099 -0.01107 -2.98462 D4 0.74563 0.00024 0.00000 0.00249 0.00251 0.74814 D5 -2.78523 0.00023 0.00000 -0.00771 -0.00766 -2.79289 D6 -0.88254 0.00004 0.00000 -0.01019 -0.01027 -0.89281 D7 2.86753 0.00024 0.00000 0.00226 0.00228 2.86981 D8 -0.66333 0.00024 0.00000 -0.00794 -0.00789 -0.67122 D9 1.23936 0.00005 0.00000 -0.01042 -0.01050 1.22886 D10 -2.62805 0.00007 0.00000 0.01687 0.01681 -2.61123 D11 0.01832 -0.00016 0.00000 0.00796 0.00798 0.02630 D12 1.84319 -0.00005 0.00000 0.01524 0.01534 1.85853 D13 0.11794 0.00004 0.00000 0.00656 0.00655 0.12448 D14 2.76431 -0.00018 0.00000 -0.00234 -0.00229 2.76202 D15 -1.69401 -0.00008 0.00000 0.00494 0.00508 -1.68893 D16 1.81001 0.00010 0.00000 0.02400 0.02404 1.83405 D17 -1.82681 -0.00013 0.00000 0.01510 0.01520 -1.81160 D18 -0.00194 -0.00002 0.00000 0.02237 0.02257 0.02063 D19 -2.18097 0.00002 0.00000 -0.02730 -0.02731 -2.20827 D20 2.07270 0.00007 0.00000 -0.02797 -0.02793 2.04477 D21 0.00267 0.00002 0.00000 -0.03077 -0.03082 -0.02815 D22 0.00282 0.00003 0.00000 -0.03254 -0.03228 -0.02947 D23 -1.95747 0.00017 0.00000 -0.01230 -0.01214 -1.96962 D24 1.96375 0.00009 0.00000 -0.02386 -0.02376 1.93999 D25 -2.01918 0.00010 0.00000 -0.03137 -0.03123 -2.05041 D26 2.30371 0.00024 0.00000 -0.01114 -0.01109 2.29263 D27 -0.05825 0.00016 0.00000 -0.02270 -0.02270 -0.08095 D28 1.99824 0.00007 0.00000 -0.03685 -0.03677 1.96147 D29 0.03795 0.00022 0.00000 -0.01662 -0.01663 0.02132 D30 -2.32401 0.00014 0.00000 -0.02818 -0.02825 -2.35226 D31 -0.00224 -0.00002 0.00000 0.02586 0.02591 0.02367 D32 1.99172 0.00009 0.00000 0.01495 0.01510 2.00683 D33 -2.00561 -0.00015 0.00000 0.01225 0.01237 -1.99324 Item Value Threshold Converged? Maximum Force 0.000803 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.043468 0.001800 NO RMS Displacement 0.011622 0.001200 NO Predicted change in Energy= 1.371349D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011766 -0.008686 0.016103 2 6 0 -0.004768 -0.048022 1.524723 3 1 0 0.966775 -0.028618 2.013822 4 6 0 -1.125153 0.359526 2.274905 5 1 0 -0.986218 0.786293 3.261676 6 1 0 -2.010883 0.688934 1.740224 7 1 0 0.216062 1.019030 -0.309676 8 1 0 0.781292 -0.662523 -0.404955 9 1 0 -0.960043 -0.305159 -0.389980 10 5 0 -1.033342 -1.370051 2.338189 11 1 0 -0.070270 -1.758071 1.653930 12 1 0 -1.982420 -1.793095 1.740334 13 1 0 -0.744888 -1.690489 3.455405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509223 0.000000 3 H 2.214345 1.087884 0.000000 4 C 2.555455 1.408592 2.143592 0.000000 5 H 3.487364 2.162483 2.456706 1.084044 0.000000 6 H 2.747795 2.148032 3.075091 1.085776 1.836909 7 H 1.097301 2.133632 2.657025 2.985609 3.775474 8 H 1.094058 2.172363 2.507334 3.443947 4.320573 9 H 1.094172 2.155170 3.093117 2.751487 3.811371 10 B 2.887499 1.862109 2.430046 1.733168 2.346245 11 H 2.397823 1.716174 2.048413 2.445936 3.146045 12 H 3.183374 2.646294 3.447597 2.377908 3.155969 13 H 3.902536 2.640645 2.787431 2.395985 2.496041 6 7 8 9 10 6 H 0.000000 7 H 3.044723 0.000000 8 H 3.771534 1.776565 0.000000 9 H 2.574929 1.772893 1.777689 0.000000 10 B 2.356388 3.778876 3.364273 2.929552 0.000000 11 H 3.124301 3.413213 2.482820 2.660868 1.243494 12 H 2.482192 4.116298 3.676760 2.792391 1.198810 13 H 3.194721 4.737168 4.276485 4.092972 1.197521 11 12 13 11 H 0.000000 12 H 1.914421 0.000000 13 H 1.924835 2.117423 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] 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 1.565984 0.136175 0.158314 2 6 0 0.234514 -0.150921 -0.491700 3 1 0 0.219183 -0.128979 -1.579254 4 6 0 -0.782063 -0.872283 0.164302 5 1 0 -1.473809 -1.474501 -0.413601 6 1 0 -0.601289 -1.208377 1.180802 7 1 0 2.199994 -0.755731 0.077053 8 1 0 2.085784 0.972457 -0.318554 9 1 0 1.437476 0.363913 1.220780 10 5 0 -1.244547 0.797575 0.124893 11 1 0 -0.346084 1.462468 -0.420045 12 1 0 -1.229090 1.191905 1.256887 13 1 0 -2.180040 0.911141 -0.614034 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3305881 5.8505411 4.9921191 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3278908058 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= 78 RedAO= T EigKep= 4.82D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509662/Gau-8734.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999991 -0.004234 0.000505 -0.000624 Ang= -0.49 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.538964117 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0105 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 -0.000119453 -0.000037440 -0.000099971 2 6 0.000749276 -0.001245689 -0.000733283 3 1 0.000073074 0.000511691 -0.000113909 4 6 -0.000761013 -0.001477060 0.000439704 5 1 0.000379780 0.000167031 -0.000069915 6 1 -0.000039548 0.000356364 0.000272393 7 1 0.000274782 -0.000060939 0.000022104 8 1 -0.000147431 -0.000190869 -0.000033093 9 1 -0.000071714 0.000268159 -0.000002238 10 5 -0.000887236 0.000986775 0.000306066 11 1 0.000641464 0.001300930 0.000298988 12 1 0.000154984 -0.000333987 -0.000284551 13 1 -0.000246965 -0.000244967 -0.000002294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477060 RMS 0.000528473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001088373 RMS 0.000249190 Search for a saddle point. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00089 0.00254 0.02697 0.03007 0.03924 Eigenvalues --- 0.04787 0.05251 0.05595 0.05806 0.06131 Eigenvalues --- 0.06940 0.07485 0.08686 0.10456 0.10938 Eigenvalues --- 0.11151 0.13909 0.15303 0.15987 0.15991 Eigenvalues --- 0.15998 0.17551 0.21571 0.31943 0.33495 Eigenvalues --- 0.33817 0.34369 0.34406 0.34791 0.34957 Eigenvalues --- 0.35260 0.35315 0.40814 Eigenvectors required to have negative eigenvalues: R7 D28 D22 D30 D21 1 0.31716 0.26595 0.22554 0.21905 0.21778 D25 D3 D20 D6 D9 1 0.21343 0.20126 0.19940 0.19579 0.19539 RFO step: Lambda0=8.936791466D-04 Lambda=-7.46128898D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01744441 RMS(Int)= 0.00033342 Iteration 2 RMS(Cart)= 0.00031269 RMS(Int)= 0.00017302 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00017302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85202 0.00011 0.00000 0.00157 0.00157 2.85359 R2 2.07360 -0.00001 0.00000 -0.00023 -0.00023 2.07337 R3 2.06747 0.00002 0.00000 0.00024 0.00024 2.06771 R4 2.06769 -0.00001 0.00000 0.00014 0.00014 2.06783 R5 2.05580 0.00002 0.00000 0.00025 0.00025 2.05605 R6 2.66185 0.00085 0.00000 0.00726 0.00716 2.66901 R7 3.24310 -0.00109 0.00000 -0.06172 -0.06176 3.18134 R8 2.04855 0.00005 0.00000 0.00022 0.00022 2.04877 R9 2.05182 0.00001 0.00000 0.00013 0.00013 2.05195 R10 3.27521 -0.00061 0.00000 -0.02007 -0.01999 3.25522 R11 2.34986 0.00044 0.00000 0.00766 0.00772 2.35758 R12 2.26542 0.00014 0.00000 0.00069 0.00069 2.26611 R13 2.26299 0.00000 0.00000 -0.00069 -0.00069 2.26229 A1 1.89993 -0.00004 0.00000 -0.00058 -0.00058 1.89936 A2 1.95717 0.00003 0.00000 0.00121 0.00121 1.95838 A3 1.93285 0.00002 0.00000 -0.00037 -0.00037 1.93248 A4 1.89074 -0.00001 0.00000 0.00002 0.00002 1.89076 A5 1.88488 0.00001 0.00000 -0.00026 -0.00026 1.88462 A6 1.89647 -0.00001 0.00000 -0.00006 -0.00006 1.89641 A7 2.02546 -0.00007 0.00000 -0.00203 -0.00212 2.02334 A8 2.13357 0.00006 0.00000 -0.00257 -0.00259 2.13099 A9 1.67262 0.00021 0.00000 -0.00427 -0.00431 1.66831 A10 2.05526 0.00000 0.00000 -0.00219 -0.00223 2.05303 A11 1.58881 0.00008 0.00000 0.01931 0.01951 1.60832 A12 1.79040 -0.00028 0.00000 0.00312 0.00293 1.79333 A13 2.09065 -0.00008 0.00000 -0.00105 -0.00078 2.08987 A14 2.06504 -0.00002 0.00000 -0.00526 -0.00545 2.05959 A15 1.25411 0.00018 0.00000 -0.00118 -0.00149 1.25262 A16 2.01902 -0.00003 0.00000 -0.00132 -0.00149 2.01753 A17 1.93140 0.00003 0.00000 0.00426 0.00416 1.93556 A18 1.94330 0.00004 0.00000 0.01026 0.01055 1.95385 A19 1.90957 -0.00038 0.00000 -0.01793 -0.01812 1.89145 A20 1.86712 0.00040 0.00000 0.00505 0.00469 1.87182 A21 1.89005 0.00021 0.00000 0.01868 0.01874 1.90879 A22 1.80145 -0.00008 0.00000 -0.01757 -0.01735 1.78410 A23 1.81658 -0.00003 0.00000 0.00256 0.00253 1.81911 A24 2.16703 -0.00023 0.00000 0.00296 0.00272 2.16976 A25 1.32849 0.00049 0.00000 0.01438 0.01400 1.34250 D1 -1.34367 0.00025 0.00000 0.02774 0.02778 -1.31589 D2 1.39849 0.00024 0.00000 0.00848 0.00859 1.40708 D3 -2.98462 0.00006 0.00000 0.00848 0.00834 -2.97628 D4 0.74814 0.00022 0.00000 0.02813 0.02817 0.77631 D5 -2.79289 0.00021 0.00000 0.00888 0.00899 -2.78390 D6 -0.89281 0.00003 0.00000 0.00888 0.00873 -0.88408 D7 2.86981 0.00025 0.00000 0.02863 0.02867 2.89848 D8 -0.67122 0.00024 0.00000 0.00938 0.00949 -0.66173 D9 1.22886 0.00006 0.00000 0.00938 0.00923 1.23809 D10 -2.61123 0.00011 0.00000 0.02776 0.02766 -2.58358 D11 0.02630 -0.00017 0.00000 0.01087 0.01089 0.03719 D12 1.85853 -0.00004 0.00000 0.02317 0.02339 1.88193 D13 0.12448 0.00008 0.00000 0.00822 0.00818 0.13267 D14 2.76202 -0.00020 0.00000 -0.00866 -0.00858 2.75344 D15 -1.68893 -0.00006 0.00000 0.00364 0.00392 -1.68501 D16 1.83405 0.00002 0.00000 0.03190 0.03199 1.86604 D17 -1.81160 -0.00026 0.00000 0.01501 0.01522 -1.79638 D18 0.02063 -0.00012 0.00000 0.02731 0.02773 0.04836 D19 -2.20827 0.00012 0.00000 -0.03358 -0.03357 -2.24184 D20 2.04477 0.00016 0.00000 -0.03360 -0.03353 2.01124 D21 -0.02815 0.00018 0.00000 -0.03690 -0.03698 -0.06513 D22 -0.02947 0.00019 0.00000 -0.03815 -0.03762 -0.06709 D23 -1.96962 0.00026 0.00000 -0.01201 -0.01164 -1.98126 D24 1.93999 0.00008 0.00000 -0.03449 -0.03431 1.90568 D25 -2.05041 0.00023 0.00000 -0.03593 -0.03563 -2.08604 D26 2.29263 0.00031 0.00000 -0.00978 -0.00965 2.28298 D27 -0.08095 0.00012 0.00000 -0.03226 -0.03231 -0.11327 D28 1.96147 0.00021 0.00000 -0.04611 -0.04594 1.91553 D29 0.02132 0.00028 0.00000 -0.01997 -0.01996 0.00136 D30 -2.35226 0.00010 0.00000 -0.04245 -0.04263 -2.39488 D31 0.02367 -0.00014 0.00000 0.03107 0.03120 0.05487 D32 2.00683 0.00012 0.00000 0.02089 0.02121 2.02803 D33 -1.99324 -0.00020 0.00000 0.01627 0.01651 -1.97673 Item Value Threshold Converged? Maximum Force 0.001088 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.065644 0.001800 NO RMS Displacement 0.017437 0.001200 NO Predicted change in Energy=-2.183204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016732 -0.007622 0.016512 2 6 0 -0.009027 -0.060319 1.525428 3 1 0 0.960278 -0.034893 2.018964 4 6 0 -1.135010 0.352168 2.271640 5 1 0 -0.997997 0.793481 3.252395 6 1 0 -2.014297 0.682891 1.727086 7 1 0 0.240559 1.019375 -0.298104 8 1 0 0.776714 -0.670831 -0.407539 9 1 0 -0.958198 -0.282767 -0.397228 10 5 0 -1.035494 -1.365690 2.351439 11 1 0 -0.088868 -1.738694 1.629482 12 1 0 -1.987330 -1.804425 1.768739 13 1 0 -0.710151 -1.693604 3.455886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510055 0.000000 3 H 2.213783 1.088015 0.000000 4 C 2.557648 1.412380 2.145669 0.000000 5 H 3.484591 2.165514 2.458129 1.084163 0.000000 6 H 2.743711 2.148054 3.073842 1.085847 1.836209 7 H 1.097181 2.133847 2.645426 2.990141 3.767107 8 H 1.094183 2.174045 2.515160 3.446624 4.323069 9 H 1.094246 2.155693 3.095153 2.749047 3.805212 10 B 2.898864 1.854703 2.421708 1.722588 2.339904 11 H 2.368425 1.683491 2.038466 2.424559 3.142017 12 H 3.211707 2.648544 3.447064 2.372815 3.151052 13 H 3.898741 2.624092 2.757970 2.401692 2.511943 6 7 8 9 10 6 H 0.000000 7 H 3.049425 0.000000 8 H 3.765491 1.776579 0.000000 9 H 2.561356 1.772687 1.777813 0.000000 10 B 2.354689 3.786414 3.373260 2.955311 0.000000 11 H 3.095299 3.380985 2.457442 2.642539 1.247579 12 H 2.487811 4.148395 3.696100 2.840064 1.199174 13 H 3.215163 4.728271 4.264139 4.110775 1.197154 11 12 13 11 H 0.000000 12 H 1.904697 0.000000 13 H 1.929708 2.118946 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] 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 1.570024 0.132850 0.157893 2 6 0 0.232506 -0.133388 -0.490511 3 1 0 0.216061 -0.100798 -1.577914 4 6 0 -0.782360 -0.871068 0.158097 5 1 0 -1.464255 -1.477437 -0.427348 6 1 0 -0.591670 -1.221727 1.167918 7 1 0 2.203249 -0.755494 0.040955 8 1 0 2.086224 0.985326 -0.293838 9 1 0 1.450093 0.323608 1.228688 10 5 0 -1.254309 0.785372 0.130121 11 1 0 -0.325552 1.450446 -0.371416 12 1 0 -1.259828 1.172713 1.265002 13 1 0 -2.163791 0.926137 -0.635520 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4610639 5.8251951 4.9878368 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3985355814 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= 78 RedAO= T EigKep= 4.86D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509662/Gau-8734.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007439 0.000462 -0.000726 Ang= -0.86 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.539025314 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0105 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 -0.000157478 0.000068009 -0.000115355 2 6 0.001102637 -0.001909092 -0.001457740 3 1 0.000125983 0.000385683 -0.000170017 4 6 -0.000876577 -0.001797662 0.000981871 5 1 0.000563436 0.000266187 -0.000161031 6 1 -0.000126755 0.000402470 0.000369600 7 1 0.000201685 -0.000025046 0.000009934 8 1 -0.000091635 -0.000117348 -0.000026017 9 1 -0.000040037 0.000187689 0.000005744 10 5 -0.002089443 0.001388463 0.000241760 11 1 0.001260903 0.001994908 0.000649262 12 1 0.000425714 -0.000478076 -0.000276763 13 1 -0.000298433 -0.000366185 -0.000051248 ------------------------------------------------------------------- Cartesian Forces: Max 0.002089443 RMS 0.000817612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001657584 RMS 0.000389855 Search for a saddle point. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00110 0.00236 0.02698 0.03007 0.03913 Eigenvalues --- 0.04770 0.05265 0.05596 0.05802 0.06131 Eigenvalues --- 0.06933 0.07473 0.08643 0.10444 0.10914 Eigenvalues --- 0.11143 0.13894 0.15278 0.15987 0.15991 Eigenvalues --- 0.15998 0.17524 0.21531 0.31941 0.33493 Eigenvalues --- 0.33817 0.34369 0.34406 0.34789 0.34957 Eigenvalues --- 0.35260 0.35315 0.40739 Eigenvectors required to have negative eigenvalues: R7 D28 D30 D21 D22 1 0.43965 0.26592 0.25480 0.21253 0.21118 D16 D24 D19 D20 D25 1 -0.20508 0.20006 0.19285 0.19277 0.19164 RFO step: Lambda0=1.870466609D-04 Lambda=-1.23811443D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03844138 RMS(Int)= 0.00179871 Iteration 2 RMS(Cart)= 0.00162780 RMS(Int)= 0.00090102 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00090102 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85359 0.00013 0.00000 -0.00416 -0.00416 2.84943 R2 2.07337 0.00002 0.00000 0.00037 0.00037 2.07374 R3 2.06771 0.00002 0.00000 -0.00041 -0.00041 2.06729 R4 2.06783 -0.00001 0.00000 -0.00029 -0.00029 2.06754 R5 2.05605 0.00004 0.00000 -0.00056 -0.00056 2.05549 R6 2.66901 0.00140 0.00000 -0.01646 -0.01694 2.65207 R7 3.18134 -0.00166 0.00000 0.14339 0.14300 3.32434 R8 2.04877 0.00003 0.00000 -0.00047 -0.00047 2.04830 R9 2.05195 0.00004 0.00000 -0.00040 -0.00040 2.05155 R10 3.25522 -0.00087 0.00000 0.04734 0.04774 3.30296 R11 2.35758 0.00087 0.00000 -0.01901 -0.01846 2.33912 R12 2.26611 -0.00003 0.00000 -0.00147 -0.00147 2.26464 R13 2.26229 -0.00003 0.00000 0.00259 0.00259 2.26488 A1 1.89936 -0.00003 0.00000 -0.00028 -0.00028 1.89907 A2 1.95838 0.00002 0.00000 -0.00139 -0.00139 1.95699 A3 1.93248 0.00002 0.00000 0.00099 0.00099 1.93346 A4 1.89076 -0.00002 0.00000 -0.00070 -0.00070 1.89005 A5 1.88462 0.00001 0.00000 0.00157 0.00157 1.88619 A6 1.89641 0.00000 0.00000 -0.00010 -0.00010 1.89631 A7 2.02334 -0.00009 0.00000 0.00337 0.00300 2.02634 A8 2.13099 0.00008 0.00000 0.00561 0.00552 2.13650 A9 1.66831 0.00040 0.00000 0.01163 0.01138 1.67969 A10 2.05303 0.00001 0.00000 0.00528 0.00514 2.05817 A11 1.60832 0.00005 0.00000 -0.04350 -0.04244 1.56587 A12 1.79333 -0.00044 0.00000 -0.00490 -0.00587 1.78746 A13 2.08987 -0.00008 0.00000 0.00306 0.00442 2.09429 A14 2.05959 -0.00009 0.00000 0.01238 0.01136 2.07094 A15 1.25262 0.00032 0.00000 0.00239 0.00091 1.25353 A16 2.01753 -0.00001 0.00000 0.00343 0.00256 2.02010 A17 1.93556 0.00006 0.00000 -0.01064 -0.01118 1.92438 A18 1.95385 -0.00002 0.00000 -0.02350 -0.02203 1.93182 A19 1.89145 -0.00064 0.00000 0.04388 0.04286 1.93432 A20 1.87182 0.00070 0.00000 -0.01055 -0.01251 1.85931 A21 1.90879 0.00030 0.00000 -0.04530 -0.04486 1.86393 A22 1.78410 -0.00006 0.00000 0.04203 0.04307 1.82717 A23 1.81911 -0.00011 0.00000 -0.01014 -0.01021 1.80890 A24 2.16976 -0.00038 0.00000 -0.00283 -0.00410 2.16565 A25 1.34250 0.00079 0.00000 -0.03305 -0.03483 1.30766 D1 -1.31589 0.00021 0.00000 0.03816 0.03838 -1.27751 D2 1.40708 0.00020 0.00000 0.07678 0.07731 1.48439 D3 -2.97628 -0.00003 0.00000 0.08066 0.07991 -2.89638 D4 0.77631 0.00018 0.00000 0.03622 0.03644 0.81275 D5 -2.78390 0.00017 0.00000 0.07483 0.07537 -2.70853 D6 -0.88408 -0.00006 0.00000 0.07872 0.07797 -0.80611 D7 2.89848 0.00021 0.00000 0.03582 0.03604 2.93453 D8 -0.66173 0.00020 0.00000 0.07444 0.07497 -0.58676 D9 1.23809 -0.00003 0.00000 0.07833 0.07757 1.31566 D10 -2.58358 0.00022 0.00000 -0.06105 -0.06156 -2.64514 D11 0.03719 -0.00017 0.00000 -0.02094 -0.02085 0.01634 D12 1.88193 -0.00002 0.00000 -0.04923 -0.04806 1.83387 D13 0.13267 0.00018 0.00000 -0.02225 -0.02244 0.11023 D14 2.75344 -0.00021 0.00000 0.01786 0.01827 2.77170 D15 -1.68501 -0.00006 0.00000 -0.01043 -0.00894 -1.69395 D16 1.86604 -0.00001 0.00000 -0.07434 -0.07382 1.79222 D17 -1.79638 -0.00039 0.00000 -0.03423 -0.03311 -1.82949 D18 0.04836 -0.00025 0.00000 -0.06252 -0.06032 -0.01196 D19 -2.24184 0.00028 0.00000 0.07363 0.07362 -2.16822 D20 2.01124 0.00033 0.00000 0.07474 0.07505 2.08629 D21 -0.06513 0.00038 0.00000 0.08223 0.08175 0.01662 D22 -0.06709 0.00041 0.00000 0.08218 0.08485 0.01777 D23 -1.98126 0.00044 0.00000 0.01925 0.02117 -1.96009 D24 1.90568 0.00010 0.00000 0.07009 0.07097 1.97665 D25 -2.08604 0.00043 0.00000 0.07628 0.07778 -2.00826 D26 2.28298 0.00045 0.00000 0.01336 0.01410 2.29707 D27 -0.11327 0.00012 0.00000 0.06419 0.06390 -0.04937 D28 1.91553 0.00041 0.00000 0.10073 0.10157 2.01710 D29 0.00136 0.00043 0.00000 0.03780 0.03789 0.03925 D30 -2.39488 0.00010 0.00000 0.08864 0.08769 -2.30719 D31 0.05487 -0.00028 0.00000 -0.06953 -0.06882 -0.01394 D32 2.02803 0.00023 0.00000 -0.04575 -0.04387 1.98417 D33 -1.97673 -0.00029 0.00000 -0.03228 -0.03098 -2.00771 Item Value Threshold Converged? Maximum Force 0.001658 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.114826 0.001800 NO RMS Displacement 0.038759 0.001200 NO Predicted change in Energy= 4.474037D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002932 -0.005792 0.016023 2 6 0 -0.006447 -0.026900 1.523700 3 1 0 0.966745 0.000821 2.008739 4 6 0 -1.126327 0.362591 2.274526 5 1 0 -0.995643 0.774669 3.268498 6 1 0 -2.022606 0.676075 1.748203 7 1 0 0.270113 1.003449 -0.322032 8 1 0 0.727759 -0.710848 -0.401447 9 1 0 -0.987656 -0.245788 -0.381694 10 5 0 -1.016906 -1.381158 2.323086 11 1 0 -0.029893 -1.778004 1.690246 12 1 0 -1.958556 -1.799070 1.710884 13 1 0 -0.765604 -1.680974 3.455968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507854 0.000000 3 H 2.213572 1.087720 0.000000 4 C 2.551817 1.403416 2.140671 0.000000 5 H 3.490682 2.159941 2.456990 1.083912 0.000000 6 H 2.751035 2.146969 3.075722 1.085635 1.837299 7 H 1.097376 2.131861 2.631170 3.017094 3.813972 8 H 1.093965 2.170951 2.524398 3.427935 4.318028 9 H 1.094094 2.154347 3.097527 2.728527 3.790158 10 B 2.873020 1.869240 2.437940 1.747853 2.354112 11 H 2.438204 1.759162 2.063722 2.475015 3.152728 12 H 3.152116 2.643171 3.447567 2.383920 3.158717 13 H 3.902577 2.654419 2.814950 2.387904 2.473510 6 7 8 9 10 6 H 0.000000 7 H 3.106382 0.000000 8 H 3.756202 1.776109 0.000000 9 H 2.541145 1.773735 1.777447 0.000000 10 B 2.360959 3.786743 3.303974 2.933558 0.000000 11 H 3.161766 3.446121 2.467394 2.749169 1.237808 12 H 2.476254 4.117503 3.586426 2.781046 1.198394 13 H 3.170520 4.748908 4.248637 4.103257 1.198525 11 12 13 11 H 0.000000 12 H 1.928888 0.000000 13 H 1.915322 2.117167 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] 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 1.560650 0.139692 0.158940 2 6 0 0.236017 -0.169100 -0.491920 3 1 0 0.222567 -0.155850 -1.579476 4 6 0 -0.780570 -0.875367 0.169376 5 1 0 -1.486219 -1.469398 -0.399881 6 1 0 -0.610355 -1.197268 1.192123 7 1 0 2.229135 -0.720383 0.026154 8 1 0 2.040794 1.018844 -0.280735 9 1 0 1.435394 0.309616 1.232475 10 5 0 -1.232235 0.812409 0.120399 11 1 0 -0.375439 1.480268 -0.472925 12 1 0 -1.196522 1.207887 1.251094 13 1 0 -2.194758 0.892885 -0.589204 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1679658 5.8862935 4.9981861 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2568294650 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= 78 RedAO= T EigKep= 4.74D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509662/Gau-8734.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999952 0.009634 -0.001575 0.000418 Ang= 1.12 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.538980379 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0105 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 -0.000053499 -0.000225455 -0.000097402 2 6 0.000574848 -0.000247007 -0.000357196 3 1 0.000065562 0.000302449 -0.000059617 4 6 -0.000448304 -0.000613860 0.000287174 5 1 0.000310943 0.000135422 -0.000033470 6 1 -0.000072995 0.000082367 0.000184752 7 1 0.000097952 0.000035177 -0.000032910 8 1 0.000017964 0.000043548 -0.000052367 9 1 0.000021652 0.000082709 -0.000044943 10 5 0.000408695 0.000208527 0.000623681 11 1 -0.000210565 0.000567499 -0.000240570 12 1 -0.000014542 -0.000340439 -0.000164799 13 1 -0.000697709 -0.000030937 -0.000012332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697709 RMS 0.000285790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507411 RMS 0.000168224 Search for a saddle point. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00251 0.00339 0.02094 0.02979 0.03517 Eigenvalues --- 0.04469 0.05408 0.05608 0.05784 0.06065 Eigenvalues --- 0.06132 0.07058 0.07792 0.10326 0.10600 Eigenvalues --- 0.11152 0.13597 0.15000 0.15990 0.15991 Eigenvalues --- 0.15998 0.17403 0.21416 0.31961 0.33775 Eigenvalues --- 0.33991 0.34370 0.34408 0.34785 0.34956 Eigenvalues --- 0.35262 0.35315 0.40232 Eigenvectors required to have negative eigenvalues: R7 D2 D5 D8 D3 1 0.47583 0.27659 0.27222 0.27081 0.25464 D6 D9 R10 D1 D4 1 0.25027 0.24886 0.17725 0.17262 0.16825 RFO step: Lambda0=3.464602201D-05 Lambda=-4.30469740D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01332456 RMS(Int)= 0.00018237 Iteration 2 RMS(Cart)= 0.00016428 RMS(Int)= 0.00007627 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84943 0.00023 0.00000 -0.00063 -0.00063 2.84880 R2 2.07374 0.00007 0.00000 0.00043 0.00043 2.07417 R3 2.06729 0.00000 0.00000 -0.00016 -0.00016 2.06713 R4 2.06754 -0.00002 0.00000 -0.00020 -0.00020 2.06734 R5 2.05549 0.00004 0.00000 -0.00007 -0.00007 2.05542 R6 2.65207 0.00051 0.00000 -0.00507 -0.00510 2.64697 R7 3.32434 -0.00030 0.00000 0.04930 0.04927 3.37361 R8 2.04830 0.00006 0.00000 0.00006 0.00006 2.04835 R9 2.05155 -0.00001 0.00000 -0.00017 -0.00017 2.05138 R10 3.30296 -0.00010 0.00000 0.01610 0.01613 3.31909 R11 2.33912 0.00020 0.00000 -0.00619 -0.00615 2.33297 R12 2.26464 0.00021 0.00000 0.00010 0.00010 2.26474 R13 2.26488 -0.00015 0.00000 -0.00014 -0.00014 2.26475 A1 1.89907 -0.00002 0.00000 -0.00075 -0.00075 1.89832 A2 1.95699 0.00006 0.00000 0.00020 0.00020 1.95719 A3 1.93346 0.00009 0.00000 0.00139 0.00139 1.93485 A4 1.89005 -0.00007 0.00000 -0.00143 -0.00143 1.88862 A5 1.88619 -0.00003 0.00000 0.00018 0.00018 1.88637 A6 1.89631 -0.00003 0.00000 0.00035 0.00035 1.89666 A7 2.02634 -0.00016 0.00000 -0.00015 -0.00018 2.02616 A8 2.13650 0.00019 0.00000 0.00374 0.00372 2.14023 A9 1.67969 0.00011 0.00000 0.00248 0.00245 1.68214 A10 2.05817 -0.00003 0.00000 0.00055 0.00054 2.05871 A11 1.56587 0.00018 0.00000 -0.00956 -0.00948 1.55639 A12 1.78746 -0.00032 0.00000 -0.00462 -0.00467 1.78279 A13 2.09429 -0.00006 0.00000 -0.00002 0.00009 2.09438 A14 2.07094 -0.00006 0.00000 0.00417 0.00409 2.07503 A15 1.25353 0.00024 0.00000 0.00188 0.00179 1.25532 A16 2.02010 0.00004 0.00000 0.00073 0.00066 2.02076 A17 1.92438 -0.00002 0.00000 -0.00390 -0.00397 1.92041 A18 1.93182 -0.00007 0.00000 -0.00682 -0.00671 1.92511 A19 1.93432 -0.00034 0.00000 0.01252 0.01246 1.94677 A20 1.85931 0.00031 0.00000 -0.00503 -0.00520 1.85411 A21 1.86393 0.00001 0.00000 -0.01381 -0.01384 1.85009 A22 1.82717 -0.00011 0.00000 0.01039 0.01048 1.83765 A23 1.80890 0.00037 0.00000 0.00637 0.00636 1.81527 A24 2.16565 -0.00029 0.00000 -0.00656 -0.00675 2.15891 A25 1.30766 0.00041 0.00000 -0.01032 -0.01045 1.29722 D1 -1.27751 0.00012 0.00000 0.01963 0.01965 -1.25787 D2 1.48439 0.00013 0.00000 0.03182 0.03186 1.51625 D3 -2.89638 -0.00012 0.00000 0.02915 0.02909 -2.86728 D4 0.81275 0.00006 0.00000 0.01747 0.01749 0.83024 D5 -2.70853 0.00007 0.00000 0.02967 0.02970 -2.67883 D6 -0.80611 -0.00018 0.00000 0.02699 0.02693 -0.77918 D7 2.93453 0.00012 0.00000 0.01905 0.01907 2.95360 D8 -0.58676 0.00013 0.00000 0.03125 0.03129 -0.55547 D9 1.31566 -0.00011 0.00000 0.02857 0.02852 1.34418 D10 -2.64514 0.00008 0.00000 -0.01736 -0.01740 -2.66254 D11 0.01634 -0.00008 0.00000 -0.00593 -0.00593 0.01041 D12 1.83387 -0.00003 0.00000 -0.01376 -0.01366 1.82021 D13 0.11023 0.00006 0.00000 -0.00508 -0.00510 0.10513 D14 2.77170 -0.00010 0.00000 0.00635 0.00637 2.77808 D15 -1.69395 -0.00005 0.00000 -0.00149 -0.00136 -1.69531 D16 1.79222 0.00009 0.00000 -0.01866 -0.01860 1.77362 D17 -1.82949 -0.00007 0.00000 -0.00723 -0.00712 -1.83662 D18 -0.01196 -0.00002 0.00000 -0.01506 -0.01485 -0.02682 D19 -2.16822 -0.00013 0.00000 0.01760 0.01760 -2.15062 D20 2.08629 0.00000 0.00000 0.01878 0.01880 2.10510 D21 0.01662 0.00002 0.00000 0.02111 0.02105 0.03767 D22 0.01777 0.00002 0.00000 0.02278 0.02300 0.04076 D23 -1.96009 0.00015 0.00000 0.00719 0.00737 -1.95271 D24 1.97665 0.00029 0.00000 0.02890 0.02894 2.00560 D25 -2.00826 0.00002 0.00000 0.02160 0.02172 -1.98654 D26 2.29707 0.00015 0.00000 0.00602 0.00610 2.30317 D27 -0.04937 0.00030 0.00000 0.02772 0.02767 -0.02170 D28 2.01710 0.00004 0.00000 0.02909 0.02916 2.04627 D29 0.03925 0.00017 0.00000 0.01351 0.01354 0.05279 D30 -2.30719 0.00031 0.00000 0.03521 0.03511 -2.27208 D31 -0.01394 -0.00002 0.00000 -0.01769 -0.01763 -0.03158 D32 1.98417 0.00013 0.00000 -0.01220 -0.01208 1.97209 D33 -2.00771 -0.00007 0.00000 -0.01056 -0.01048 -2.01819 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.040483 0.001800 NO RMS Displacement 0.013340 0.001200 NO Predicted change in Energy=-4.042812D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000767 -0.004428 0.014472 2 6 0 -0.006411 -0.015148 1.521942 3 1 0 0.968044 0.015597 2.004170 4 6 0 -1.124320 0.364544 2.275683 5 1 0 -0.993706 0.768846 3.272884 6 1 0 -2.027471 0.670306 1.756802 7 1 0 0.285698 0.997424 -0.330440 8 1 0 0.710142 -0.724983 -0.400233 9 1 0 -0.996283 -0.227699 -0.380387 10 5 0 -1.008764 -1.387552 2.316953 11 1 0 -0.013594 -1.790683 1.707657 12 1 0 -1.947632 -1.799918 1.696664 13 1 0 -0.787027 -1.677233 3.458534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507519 0.000000 3 H 2.213119 1.087682 0.000000 4 C 2.551781 1.400719 2.138568 0.000000 5 H 3.493012 2.157591 2.454687 1.083942 0.000000 6 H 2.756539 2.147019 3.076190 1.085545 1.837630 7 H 1.097604 2.131185 2.622972 3.029944 3.830544 8 H 1.093879 2.170729 2.529055 3.422403 4.315832 9 H 1.093990 2.154966 3.099013 2.724307 3.786753 10 B 2.868886 1.876232 2.444265 1.756388 2.358831 11 H 2.461249 1.785235 2.077060 2.490255 3.156223 12 H 3.137489 2.642777 3.448452 2.387049 3.161169 13 H 3.908714 2.668759 2.839212 2.383644 2.461806 6 7 8 9 10 6 H 0.000000 7 H 3.132784 0.000000 8 H 3.754218 1.775305 0.000000 9 H 2.537190 1.773949 1.777518 0.000000 10 B 2.363538 3.791099 3.282793 2.936163 0.000000 11 H 3.180343 3.466548 2.470366 2.787207 1.234552 12 H 2.472245 4.113640 3.551932 2.773279 1.198448 13 H 3.153654 4.760342 4.247161 4.108802 1.198453 11 12 13 11 H 0.000000 12 H 1.934091 0.000000 13 H 1.917457 2.113348 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] 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 1.559221 0.142931 0.159263 2 6 0 0.238273 -0.180972 -0.490965 3 1 0 0.226363 -0.175394 -1.578567 4 6 0 -0.780001 -0.876593 0.173296 5 1 0 -1.490618 -1.468003 -0.392555 6 1 0 -0.618484 -1.188176 1.200543 7 1 0 2.240966 -0.705161 0.015392 8 1 0 2.024683 1.032997 -0.273976 9 1 0 1.435699 0.300615 1.234760 10 5 0 -1.228108 0.820656 0.114604 11 1 0 -0.392564 1.489059 -0.501207 12 1 0 -1.181158 1.218794 1.244011 13 1 0 -2.209308 0.879790 -0.570989 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0864941 5.8940616 4.9913638 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1659241133 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= 78 RedAO= T EigKep= 4.71D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509662/Gau-8734.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 0.003080 -0.000393 -0.000291 Ang= 0.36 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.538988656 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0105 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 -0.000056588 -0.000090714 -0.000003422 2 6 0.000327478 0.000033024 -0.000044242 3 1 0.000026336 0.000118101 -0.000025406 4 6 -0.000266360 -0.000024572 0.000067307 5 1 0.000194254 0.000083208 -0.000043424 6 1 -0.000066363 -0.000016591 0.000107061 7 1 0.000002296 0.000011757 0.000018999 8 1 0.000038663 0.000018914 0.000021345 9 1 0.000009640 -0.000006796 -0.000015755 10 5 0.000466007 -0.000091158 0.000291650 11 1 -0.000230872 0.000068262 -0.000256887 12 1 -0.000114096 -0.000181362 -0.000197652 13 1 -0.000330397 0.000077929 0.000080427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466007 RMS 0.000153602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253546 RMS 0.000076261 Search for a saddle point. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00212 0.00293 0.01438 0.02971 0.03310 Eigenvalues --- 0.04280 0.05059 0.05556 0.05780 0.06046 Eigenvalues --- 0.06131 0.07031 0.07798 0.10334 0.10596 Eigenvalues --- 0.11146 0.13562 0.14999 0.15988 0.15992 Eigenvalues --- 0.15998 0.17412 0.21358 0.31941 0.33495 Eigenvalues --- 0.33815 0.34368 0.34405 0.34768 0.34956 Eigenvalues --- 0.35260 0.35314 0.40082 Eigenvectors required to have negative eigenvalues: R7 D2 D8 D5 D3 1 -0.50776 -0.27028 -0.26278 -0.26176 -0.23742 D9 D6 R10 D10 D30 1 -0.22993 -0.22891 -0.19072 0.15991 -0.15848 RFO step: Lambda0=2.441481865D-07 Lambda=-8.16199032D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00353067 RMS(Int)= 0.00001114 Iteration 2 RMS(Cart)= 0.00001142 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84880 -0.00002 0.00000 -0.00029 -0.00029 2.84850 R2 2.07417 0.00000 0.00000 0.00007 0.00007 2.07424 R3 2.06713 0.00000 0.00000 -0.00002 -0.00002 2.06712 R4 2.06734 -0.00000 0.00000 -0.00006 -0.00006 2.06728 R5 2.05542 0.00002 0.00000 0.00004 0.00004 2.05546 R6 2.64697 0.00017 0.00000 0.00014 0.00014 2.64711 R7 3.37361 0.00001 0.00000 0.00400 0.00400 3.37760 R8 2.04835 0.00001 0.00000 0.00008 0.00008 2.04844 R9 2.05138 -0.00000 0.00000 -0.00001 -0.00001 2.05137 R10 3.31909 0.00011 0.00000 0.00102 0.00102 3.32012 R11 2.33297 0.00003 0.00000 -0.00042 -0.00042 2.33255 R12 2.26474 0.00025 0.00000 0.00068 0.00068 2.26541 R13 2.26475 -0.00000 0.00000 -0.00012 -0.00012 2.26463 A1 1.89832 -0.00003 0.00000 -0.00041 -0.00041 1.89791 A2 1.95719 -0.00004 0.00000 -0.00037 -0.00037 1.95682 A3 1.93485 0.00004 0.00000 0.00049 0.00049 1.93534 A4 1.88862 0.00001 0.00000 -0.00020 -0.00020 1.88842 A5 1.88637 0.00000 0.00000 0.00016 0.00016 1.88653 A6 1.89666 0.00001 0.00000 0.00033 0.00033 1.89699 A7 2.02616 -0.00005 0.00000 -0.00028 -0.00028 2.02588 A8 2.14023 0.00005 0.00000 0.00088 0.00088 2.14111 A9 1.68214 -0.00004 0.00000 0.00058 0.00058 1.68272 A10 2.05871 0.00000 0.00000 -0.00013 -0.00013 2.05858 A11 1.55639 0.00011 0.00000 -0.00061 -0.00060 1.55579 A12 1.78279 -0.00007 0.00000 -0.00136 -0.00136 1.78142 A13 2.09438 -0.00005 0.00000 -0.00238 -0.00238 2.09200 A14 2.07503 0.00001 0.00000 0.00176 0.00176 2.07679 A15 1.25532 0.00005 0.00000 0.00086 0.00086 1.25618 A16 2.02076 0.00002 0.00000 0.00012 0.00012 2.02088 A17 1.92041 0.00003 0.00000 0.00118 0.00119 1.92160 A18 1.92511 -0.00004 0.00000 -0.00106 -0.00106 1.92405 A19 1.94677 -0.00008 0.00000 0.00021 0.00020 1.94697 A20 1.85411 0.00010 0.00000 0.00114 0.00114 1.85525 A21 1.85009 -0.00010 0.00000 -0.00226 -0.00226 1.84783 A22 1.83765 -0.00009 0.00000 -0.00020 -0.00020 1.83746 A23 1.81527 0.00023 0.00000 0.00336 0.00336 1.81863 A24 2.15891 -0.00007 0.00000 -0.00208 -0.00208 2.15683 A25 1.29722 0.00011 0.00000 -0.00005 -0.00006 1.29716 D1 -1.25787 0.00003 0.00000 0.00065 0.00065 -1.25722 D2 1.51625 0.00004 0.00000 0.00205 0.00205 1.51830 D3 -2.86728 -0.00006 0.00000 0.00108 0.00107 -2.86621 D4 0.83024 0.00000 0.00000 -0.00010 -0.00010 0.83014 D5 -2.67883 0.00001 0.00000 0.00130 0.00130 -2.67753 D6 -0.77918 -0.00009 0.00000 0.00033 0.00033 -0.77885 D7 2.95360 0.00002 0.00000 0.00041 0.00041 2.95401 D8 -0.55547 0.00003 0.00000 0.00181 0.00181 -0.55366 D9 1.34418 -0.00007 0.00000 0.00084 0.00084 1.34502 D10 -2.66254 0.00001 0.00000 -0.00171 -0.00171 -2.66425 D11 0.01041 -0.00003 0.00000 -0.00286 -0.00286 0.00755 D12 1.82021 -0.00006 0.00000 -0.00402 -0.00402 1.81620 D13 0.10513 0.00001 0.00000 -0.00031 -0.00031 0.10482 D14 2.77808 -0.00003 0.00000 -0.00146 -0.00145 2.77662 D15 -1.69531 -0.00006 0.00000 -0.00262 -0.00261 -1.69792 D16 1.77362 0.00010 0.00000 -0.00180 -0.00180 1.77182 D17 -1.83662 0.00005 0.00000 -0.00295 -0.00295 -1.83956 D18 -0.02682 0.00003 0.00000 -0.00411 -0.00411 -0.03092 D19 -2.15062 -0.00006 0.00000 0.00507 0.00507 -2.14556 D20 2.10510 -0.00002 0.00000 0.00540 0.00540 2.11050 D21 0.03767 -0.00004 0.00000 0.00581 0.00581 0.04348 D22 0.04076 -0.00004 0.00000 0.00632 0.00633 0.04709 D23 -1.95271 0.00005 0.00000 0.00581 0.00582 -1.94690 D24 2.00560 0.00014 0.00000 0.00913 0.00913 2.01473 D25 -1.98654 0.00001 0.00000 0.00890 0.00890 -1.97764 D26 2.30317 0.00010 0.00000 0.00839 0.00839 2.31156 D27 -0.02170 0.00019 0.00000 0.01171 0.01171 -0.01000 D28 2.04627 -0.00001 0.00000 0.00864 0.00865 2.05491 D29 0.05279 0.00008 0.00000 0.00813 0.00813 0.06092 D30 -2.27208 0.00017 0.00000 0.01145 0.01145 -2.26063 D31 -0.03158 0.00003 0.00000 -0.00487 -0.00487 -0.03645 D32 1.97209 0.00006 0.00000 -0.00354 -0.00354 1.96855 D33 -2.01819 0.00006 0.00000 -0.00415 -0.00415 -2.02234 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.017754 0.001800 NO RMS Displacement 0.003531 0.001200 NO Predicted change in Energy=-3.958878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001785 -0.005077 0.014232 2 6 0 -0.005803 -0.013414 1.521567 3 1 0 0.969290 0.019041 2.002436 4 6 0 -1.123238 0.364628 2.276973 5 1 0 -0.989225 0.768824 3.273813 6 1 0 -2.028079 0.670432 1.761086 7 1 0 0.284037 0.996489 -0.332160 8 1 0 0.709547 -0.725637 -0.399715 9 1 0 -0.997382 -0.229470 -0.379691 10 5 0 -1.008479 -1.388122 2.315693 11 1 0 -0.010321 -1.790654 1.711355 12 1 0 -1.944230 -1.800440 1.689995 13 1 0 -0.796422 -1.677529 3.459115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507363 0.000000 3 H 2.212809 1.087701 0.000000 4 C 2.552319 1.400791 2.138568 0.000000 5 H 3.492682 2.156243 2.452418 1.083986 0.000000 6 H 2.759288 2.148165 3.076813 1.085538 1.837728 7 H 1.097641 2.130778 2.622082 3.031046 3.830936 8 H 1.093871 2.170325 2.528307 3.422343 4.314400 9 H 1.093957 2.155155 3.099046 2.725189 3.787446 10 B 2.867572 1.877716 2.447408 1.756930 2.360250 11 H 2.463450 1.787350 2.078307 2.490732 3.154434 12 H 3.131231 2.641842 3.449164 2.388743 3.165696 13 H 3.910979 2.673658 2.849210 2.382157 2.460925 6 7 8 9 10 6 H 0.000000 7 H 3.135900 0.000000 8 H 3.756682 1.775201 0.000000 9 H 2.540685 1.774055 1.777692 0.000000 10 B 2.363221 3.790526 3.280844 2.933886 0.000000 11 H 3.182886 3.468539 2.471656 2.789992 1.234333 12 H 2.473316 4.108174 3.544662 2.765514 1.198805 13 H 3.148523 4.763562 4.250247 4.107759 1.198390 11 12 13 11 H 0.000000 12 H 1.934053 0.000000 13 H 1.919744 2.112429 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] 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 1.558813 0.143468 0.159459 2 6 0 0.238964 -0.184357 -0.490673 3 1 0 0.228663 -0.184142 -1.578326 4 6 0 -0.781124 -0.875732 0.175386 5 1 0 -1.490462 -1.468305 -0.390937 6 1 0 -0.622766 -1.184446 1.203983 7 1 0 2.241106 -0.704941 0.019846 8 1 0 2.024055 1.031586 -0.277976 9 1 0 1.434501 0.306135 1.234087 10 5 0 -1.226788 0.822561 0.112242 11 1 0 -0.394062 1.487013 -0.511175 12 1 0 -1.173349 1.226545 1.239662 13 1 0 -2.213661 0.877477 -0.565403 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0739105 5.8956070 4.9907045 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1513521485 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= 78 RedAO= T EigKep= 4.71D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509662/Gau-8734.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001808 0.000001 0.000264 Ang= 0.21 deg. 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) = -144.538993349 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0105 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 -0.000006883 -0.000043840 -0.000013817 2 6 0.000015742 -0.000001224 0.000087084 3 1 -0.000007958 0.000059188 0.000001240 4 6 -0.000038218 0.000065830 -0.000025722 5 1 0.000044278 0.000021974 -0.000003174 6 1 0.000000507 -0.000015441 0.000028665 7 1 -0.000010559 0.000002222 0.000006348 8 1 0.000016861 0.000008858 -0.000005826 9 1 0.000007602 -0.000014079 -0.000000886 10 5 0.000249471 -0.000084927 0.000125945 11 1 -0.000129480 -0.000010938 -0.000125614 12 1 -0.000065801 -0.000028337 -0.000120965 13 1 -0.000075561 0.000040714 0.000046722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249471 RMS 0.000066338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123585 RMS 0.000029999 Search for a saddle point. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00303 0.00381 0.01096 0.02964 0.03150 Eigenvalues --- 0.04215 0.04714 0.05555 0.05742 0.06012 Eigenvalues --- 0.06130 0.07018 0.07773 0.10327 0.10551 Eigenvalues --- 0.11108 0.13510 0.14997 0.15986 0.15992 Eigenvalues --- 0.15998 0.17417 0.21323 0.31922 0.33304 Eigenvalues --- 0.33808 0.34368 0.34405 0.34754 0.34956 Eigenvalues --- 0.35260 0.35314 0.40022 Eigenvectors required to have negative eigenvalues: R7 D2 D8 D5 R10 1 -0.56477 -0.24408 -0.23649 -0.23557 -0.21614 D3 D9 D6 D10 D30 1 -0.20142 -0.19382 -0.19290 0.17996 -0.17407 RFO step: Lambda0=1.603675683D-07 Lambda=-8.73107064D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118674 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84850 0.00001 0.00000 0.00010 0.00010 2.84861 R2 2.07424 -0.00000 0.00000 -0.00001 -0.00001 2.07423 R3 2.06712 0.00001 0.00000 0.00003 0.00003 2.06715 R4 2.06728 -0.00000 0.00000 -0.00002 -0.00002 2.06726 R5 2.05546 -0.00001 0.00000 -0.00000 -0.00000 2.05546 R6 2.64711 -0.00003 0.00000 0.00044 0.00044 2.64755 R7 3.37760 0.00002 0.00000 -0.00360 -0.00360 3.37400 R8 2.04844 0.00001 0.00000 0.00005 0.00005 2.04849 R9 2.05137 -0.00002 0.00000 -0.00004 -0.00004 2.05133 R10 3.32012 0.00006 0.00000 -0.00116 -0.00116 3.31895 R11 2.33255 -0.00004 0.00000 0.00033 0.00033 2.33288 R12 2.26541 0.00012 0.00000 0.00037 0.00037 2.26578 R13 2.26463 0.00002 0.00000 0.00002 0.00002 2.26465 A1 1.89791 -0.00001 0.00000 -0.00005 -0.00005 1.89786 A2 1.95682 0.00000 0.00000 0.00002 0.00002 1.95684 A3 1.93534 0.00000 0.00000 -0.00000 -0.00000 1.93534 A4 1.88842 -0.00000 0.00000 -0.00000 -0.00000 1.88842 A5 1.88653 0.00000 0.00000 0.00002 0.00002 1.88655 A6 1.89699 -0.00000 0.00000 0.00002 0.00002 1.89700 A7 2.02588 -0.00000 0.00000 -0.00006 -0.00006 2.02581 A8 2.14111 0.00002 0.00000 0.00008 0.00008 2.14118 A9 1.68272 -0.00006 0.00000 -0.00029 -0.00029 1.68243 A10 2.05858 -0.00002 0.00000 -0.00032 -0.00032 2.05826 A11 1.55579 0.00004 0.00000 0.00106 0.00106 1.55685 A12 1.78142 0.00002 0.00000 0.00012 0.00012 1.78154 A13 2.09200 -0.00000 0.00000 -0.00075 -0.00075 2.09125 A14 2.07679 0.00000 0.00000 0.00016 0.00016 2.07694 A15 1.25618 -0.00002 0.00000 0.00001 0.00001 1.25619 A16 2.02088 0.00000 0.00000 -0.00001 -0.00001 2.02086 A17 1.92160 0.00003 0.00000 0.00086 0.00086 1.92245 A18 1.92405 -0.00001 0.00000 0.00025 0.00025 1.92431 A19 1.94697 0.00001 0.00000 -0.00111 -0.00111 1.94587 A20 1.85525 -0.00002 0.00000 0.00052 0.00052 1.85578 A21 1.84783 -0.00005 0.00000 0.00067 0.00067 1.84850 A22 1.83746 -0.00003 0.00000 -0.00137 -0.00137 1.83609 A23 1.81863 0.00008 0.00000 0.00084 0.00084 1.81946 A24 2.15683 0.00002 0.00000 0.00021 0.00021 2.15704 A25 1.29716 -0.00001 0.00000 0.00097 0.00097 1.29813 D1 -1.25722 -0.00000 0.00000 -0.00138 -0.00138 -1.25860 D2 1.51830 -0.00001 0.00000 -0.00238 -0.00238 1.51592 D3 -2.86621 -0.00002 0.00000 -0.00241 -0.00241 -2.86862 D4 0.83014 -0.00000 0.00000 -0.00140 -0.00140 0.82874 D5 -2.67753 -0.00001 0.00000 -0.00240 -0.00240 -2.67992 D6 -0.77885 -0.00002 0.00000 -0.00243 -0.00243 -0.78128 D7 2.95401 -0.00000 0.00000 -0.00136 -0.00136 2.95265 D8 -0.55366 -0.00001 0.00000 -0.00236 -0.00236 -0.55602 D9 1.34502 -0.00002 0.00000 -0.00240 -0.00240 1.34262 D10 -2.66425 -0.00001 0.00000 0.00086 0.00086 -2.66339 D11 0.00755 -0.00001 0.00000 -0.00057 -0.00057 0.00699 D12 1.81620 -0.00004 0.00000 -0.00030 -0.00030 1.81590 D13 0.10482 -0.00002 0.00000 -0.00010 -0.00010 0.10472 D14 2.77662 -0.00002 0.00000 -0.00153 -0.00153 2.77509 D15 -1.69792 -0.00004 0.00000 -0.00126 -0.00126 -1.69918 D16 1.77182 0.00004 0.00000 0.00111 0.00111 1.77293 D17 -1.83956 0.00004 0.00000 -0.00032 -0.00032 -1.83988 D18 -0.03092 0.00002 0.00000 -0.00005 -0.00005 -0.03097 D19 -2.14556 -0.00003 0.00000 0.00002 0.00002 -2.14554 D20 2.11050 -0.00003 0.00000 -0.00003 -0.00003 2.11046 D21 0.04348 -0.00002 0.00000 0.00003 0.00003 0.04351 D22 0.04709 -0.00003 0.00000 -0.00001 -0.00001 0.04708 D23 -1.94690 0.00002 0.00000 0.00187 0.00187 -1.94503 D24 2.01473 0.00004 0.00000 0.00082 0.00082 2.01555 D25 -1.97764 -0.00001 0.00000 0.00096 0.00096 -1.97668 D26 2.31156 0.00004 0.00000 0.00283 0.00283 2.31439 D27 -0.01000 0.00006 0.00000 0.00178 0.00178 -0.00822 D28 2.05491 -0.00002 0.00000 0.00012 0.00012 2.05503 D29 0.06092 0.00002 0.00000 0.00199 0.00199 0.06292 D30 -2.26063 0.00004 0.00000 0.00094 0.00094 -2.25969 D31 -0.03645 0.00002 0.00000 -0.00003 -0.00003 -0.03648 D32 1.96855 -0.00002 0.00000 -0.00072 -0.00071 1.96784 D33 -2.02234 0.00003 0.00000 -0.00076 -0.00076 -2.02310 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.005029 0.001800 NO RMS Displacement 0.001187 0.001200 YES Predicted change in Energy=-3.563677D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001836 -0.005640 0.014327 2 6 0 -0.005636 -0.013909 1.521717 3 1 0 0.969530 0.019280 2.002387 4 6 0 -1.122990 0.364514 2.277485 5 1 0 -0.987798 0.769374 3.273928 6 1 0 -2.027745 0.671082 1.761949 7 1 0 0.281835 0.996516 -0.332098 8 1 0 0.710975 -0.724712 -0.399707 9 1 0 -0.997007 -0.232131 -0.379445 10 5 0 -1.009042 -1.387681 2.315811 11 1 0 -0.010666 -1.789297 1.710864 12 1 0 -1.943843 -1.800073 1.688370 13 1 0 -0.797866 -1.678252 3.459112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507417 0.000000 3 H 2.212815 1.087701 0.000000 4 C 2.552623 1.401025 2.138576 0.000000 5 H 3.492530 2.156019 2.451650 1.084014 0.000000 6 H 2.759791 2.148453 3.076738 1.085515 1.837725 7 H 1.097633 2.130781 2.622543 3.030327 3.829750 8 H 1.093886 2.170401 2.527930 3.423040 4.314362 9 H 1.093947 2.155192 3.098967 2.726011 3.788170 10 B 2.867286 1.877407 2.447962 1.756314 2.360365 11 H 2.461655 1.785442 2.077671 2.489423 3.153530 12 H 3.129505 2.640985 3.449115 2.388785 3.167029 13 H 3.911244 2.674166 2.850850 2.382193 2.461958 6 7 8 9 10 6 H 0.000000 7 H 3.134502 0.000000 8 H 3.757870 1.775207 0.000000 9 H 2.542397 1.774051 1.777709 0.000000 10 B 2.362843 3.789747 3.282076 2.932549 0.000000 11 H 3.181931 3.466988 2.471562 2.786938 1.234508 12 H 2.473674 4.105709 3.544648 2.762390 1.199001 13 H 3.148386 4.763760 4.251626 4.106755 1.198400 11 12 13 11 H 0.000000 12 H 1.933338 0.000000 13 H 1.920517 2.112731 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] 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 1.558787 0.143254 0.159411 2 6 0 0.238844 -0.184620 -0.490631 3 1 0 0.228967 -0.186196 -1.578286 4 6 0 -0.781801 -0.875205 0.175886 5 1 0 -1.490424 -1.468392 -0.390744 6 1 0 -0.623699 -1.183723 1.204557 7 1 0 2.239944 -0.706520 0.022641 8 1 0 2.025572 1.029464 -0.280284 9 1 0 1.434027 0.309164 1.233483 10 5 0 -1.226430 0.822688 0.111829 11 1 0 -0.392485 1.485338 -0.512224 12 1 0 -1.170917 1.228423 1.238728 13 1 0 -2.213819 0.878429 -0.565015 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0766961 5.8959077 4.9913149 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1562003633 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= 78 RedAO= T EigKep= 4.71D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509662/Gau-8734.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000443 0.000010 0.000210 Ang= 0.06 deg. 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) = -144.538993843 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0105 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 0.000002824 -0.000017823 -0.000003553 2 6 -0.000002471 -0.000024320 0.000071380 3 1 0.000001213 0.000030402 -0.000000469 4 6 -0.000008391 0.000048802 -0.000042666 5 1 0.000009907 0.000001008 -0.000000056 6 1 -0.000000959 -0.000003363 0.000010247 7 1 -0.000008545 0.000002925 0.000001173 8 1 0.000007188 0.000006607 0.000001311 9 1 0.000001462 -0.000009297 0.000001617 10 5 0.000116505 -0.000054716 0.000071769 11 1 -0.000073877 0.000000003 -0.000068589 12 1 -0.000024201 0.000000392 -0.000047238 13 1 -0.000020655 0.000019379 0.000005073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116505 RMS 0.000034804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042802 RMS 0.000014279 Search for a saddle point. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00259 0.00563 0.00822 0.02891 0.03031 Eigenvalues --- 0.04096 0.04298 0.05561 0.05659 0.06019 Eigenvalues --- 0.06130 0.07022 0.07710 0.10308 0.10475 Eigenvalues --- 0.11071 0.13408 0.14988 0.15985 0.15992 Eigenvalues --- 0.15997 0.17434 0.21277 0.31901 0.33159 Eigenvalues --- 0.33805 0.34368 0.34404 0.34738 0.34956 Eigenvalues --- 0.35260 0.35314 0.39949 Eigenvectors required to have negative eigenvalues: R7 D2 D8 R10 D5 1 -0.57653 -0.21536 -0.20822 -0.20768 -0.20498 D30 D10 D3 D9 D6 1 -0.20068 0.18236 -0.17826 -0.17112 -0.16788 RFO step: Lambda0=6.197498316D-09 Lambda=-2.67948031D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044827 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84861 0.00000 0.00000 -0.00001 -0.00001 2.84859 R2 2.07423 -0.00000 0.00000 0.00000 0.00000 2.07423 R3 2.06715 0.00000 0.00000 -0.00000 -0.00000 2.06714 R4 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 R5 2.05546 0.00000 0.00000 -0.00000 -0.00000 2.05546 R6 2.64755 -0.00003 0.00000 -0.00026 -0.00026 2.64730 R7 3.37400 0.00000 0.00000 0.00181 0.00181 3.37580 R8 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R9 2.05133 -0.00000 0.00000 -0.00002 -0.00002 2.05130 R10 3.31895 0.00003 0.00000 0.00089 0.00089 3.31984 R11 2.33288 -0.00003 0.00000 -0.00035 -0.00035 2.33253 R12 2.26578 0.00004 0.00000 0.00020 0.00020 2.26598 R13 2.26465 -0.00000 0.00000 0.00003 0.00003 2.26467 A1 1.89786 0.00000 0.00000 0.00002 0.00002 1.89788 A2 1.95684 -0.00000 0.00000 -0.00004 -0.00004 1.95680 A3 1.93534 -0.00000 0.00000 0.00000 0.00000 1.93534 A4 1.88842 0.00000 0.00000 0.00001 0.00001 1.88843 A5 1.88655 0.00000 0.00000 0.00003 0.00003 1.88657 A6 1.89700 0.00000 0.00000 -0.00001 -0.00001 1.89699 A7 2.02581 -0.00000 0.00000 0.00005 0.00005 2.02586 A8 2.14118 0.00000 0.00000 0.00010 0.00010 2.14129 A9 1.68243 -0.00003 0.00000 -0.00060 -0.00060 1.68182 A10 2.05826 -0.00000 0.00000 -0.00005 -0.00005 2.05821 A11 1.55685 0.00002 0.00000 0.00030 0.00030 1.55715 A12 1.78154 0.00002 0.00000 0.00003 0.00003 1.78157 A13 2.09125 -0.00000 0.00000 -0.00004 -0.00005 2.09121 A14 2.07694 0.00001 0.00000 0.00032 0.00032 2.07726 A15 1.25619 -0.00002 0.00000 -0.00011 -0.00011 1.25608 A16 2.02086 -0.00000 0.00000 0.00004 0.00004 2.02090 A17 1.92245 0.00001 0.00000 -0.00022 -0.00022 1.92224 A18 1.92431 -0.00000 0.00000 -0.00028 -0.00028 1.92403 A19 1.94587 0.00001 0.00000 0.00056 0.00056 1.94643 A20 1.85578 -0.00002 0.00000 -0.00071 -0.00071 1.85507 A21 1.84850 -0.00001 0.00000 -0.00048 -0.00048 1.84802 A22 1.83609 -0.00001 0.00000 -0.00003 -0.00003 1.83606 A23 1.81946 0.00003 0.00000 0.00074 0.00074 1.82020 A24 2.15704 0.00002 0.00000 0.00006 0.00006 2.15710 A25 1.29813 -0.00001 0.00000 -0.00047 -0.00047 1.29766 D1 -1.25860 -0.00000 0.00000 -0.00063 -0.00063 -1.25923 D2 1.51592 -0.00001 0.00000 -0.00032 -0.00032 1.51561 D3 -2.86862 -0.00001 0.00000 -0.00068 -0.00068 -2.86930 D4 0.82874 -0.00000 0.00000 -0.00064 -0.00064 0.82811 D5 -2.67992 -0.00001 0.00000 -0.00032 -0.00032 -2.68025 D6 -0.78128 -0.00001 0.00000 -0.00068 -0.00068 -0.78197 D7 2.95265 -0.00000 0.00000 -0.00068 -0.00068 2.95197 D8 -0.55602 -0.00001 0.00000 -0.00037 -0.00037 -0.55638 D9 1.34262 -0.00001 0.00000 -0.00073 -0.00073 1.34190 D10 -2.66339 -0.00001 0.00000 -0.00085 -0.00085 -2.66423 D11 0.00699 -0.00001 0.00000 -0.00010 -0.00010 0.00688 D12 1.81590 -0.00002 0.00000 -0.00054 -0.00054 1.81536 D13 0.10472 -0.00002 0.00000 -0.00051 -0.00051 0.10421 D14 2.77509 -0.00001 0.00000 0.00023 0.00023 2.77532 D15 -1.69918 -0.00002 0.00000 -0.00021 -0.00021 -1.69939 D16 1.77293 0.00002 0.00000 -0.00015 -0.00015 1.77278 D17 -1.83988 0.00002 0.00000 0.00059 0.00059 -1.83929 D18 -0.03097 0.00001 0.00000 0.00015 0.00015 -0.03082 D19 -2.14554 -0.00001 0.00000 -0.00010 -0.00010 -2.14564 D20 2.11046 -0.00001 0.00000 -0.00016 -0.00016 2.11030 D21 0.04351 -0.00002 0.00000 -0.00019 -0.00019 0.04333 D22 0.04708 -0.00002 0.00000 -0.00019 -0.00019 0.04690 D23 -1.94503 0.00000 0.00000 -0.00003 -0.00003 -1.94506 D24 2.01555 0.00001 0.00000 0.00069 0.00069 2.01624 D25 -1.97668 -0.00001 0.00000 -0.00015 -0.00015 -1.97683 D26 2.31439 0.00001 0.00000 0.00000 0.00000 2.31440 D27 -0.00822 0.00002 0.00000 0.00072 0.00072 -0.00749 D28 2.05503 -0.00002 0.00000 0.00018 0.00018 2.05521 D29 0.06292 0.00001 0.00000 0.00034 0.00034 0.06325 D30 -2.25969 0.00001 0.00000 0.00105 0.00105 -2.25864 D31 -0.03648 0.00002 0.00000 0.00016 0.00016 -0.03631 D32 1.96784 -0.00001 0.00000 -0.00042 -0.00042 1.96742 D33 -2.02310 0.00001 0.00000 0.00007 0.00007 -2.02304 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001626 0.001800 YES RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-1.308760D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0976 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0877 -DE/DX = 0.0 ! ! R6 R(2,4) 1.401 -DE/DX = 0.0 ! ! R7 R(2,11) 1.7854 -DE/DX = 0.0 ! ! R8 R(4,5) 1.084 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0855 -DE/DX = 0.0 ! ! R10 R(4,10) 1.7563 -DE/DX = 0.0 ! ! R11 R(10,11) 1.2345 -DE/DX = 0.0 ! ! R12 R(10,12) 1.199 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1984 -DE/DX = 0.0 ! ! A1 A(2,1,7) 108.7394 -DE/DX = 0.0 ! ! A2 A(2,1,8) 112.1188 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.8866 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.1985 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.0911 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.6903 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.0706 -DE/DX = 0.0 ! ! A8 A(1,2,4) 122.6808 -DE/DX = 0.0 ! ! A9 A(1,2,11) 96.3959 -DE/DX = 0.0 ! ! A10 A(3,2,4) 117.9296 -DE/DX = 0.0 ! ! A11 A(3,2,11) 89.2007 -DE/DX = 0.0 ! ! A12 A(4,2,11) 102.0748 -DE/DX = 0.0 ! ! A13 A(2,4,5) 119.82 -DE/DX = 0.0 ! ! A14 A(2,4,6) 119.0001 -DE/DX = 0.0 ! ! A15 A(2,4,10) 71.9744 -DE/DX = 0.0 ! ! A16 A(5,4,6) 115.787 -DE/DX = 0.0 ! ! A17 A(5,4,10) 110.1485 -DE/DX = 0.0 ! ! A18 A(6,4,10) 110.2547 -DE/DX = 0.0 ! ! A19 A(4,10,11) 111.4899 -DE/DX = 0.0 ! ! A20 A(4,10,12) 106.3281 -DE/DX = 0.0 ! ! A21 A(4,10,13) 105.9113 -DE/DX = 0.0 ! ! A22 A(11,10,12) 105.2002 -DE/DX = 0.0 ! ! A23 A(11,10,13) 104.2475 -DE/DX = 0.0 ! ! A24 A(12,10,13) 123.5891 -DE/DX = 0.0 ! ! A25 A(2,11,10) 74.3773 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -72.1123 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) 86.8561 -DE/DX = 0.0 ! ! D3 D(7,1,2,11) -164.3599 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 47.4834 -DE/DX = 0.0 ! ! D5 D(8,1,2,4) -153.5482 -DE/DX = 0.0 ! ! D6 D(8,1,2,11) -44.7641 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 169.1742 -DE/DX = 0.0 ! ! D8 D(9,1,2,4) -31.8575 -DE/DX = 0.0 ! ! D9 D(9,1,2,11) 76.9266 -DE/DX = 0.0 ! ! D10 D(1,2,4,5) -152.6007 -DE/DX = 0.0 ! ! D11 D(1,2,4,6) 0.4003 -DE/DX = 0.0 ! ! D12 D(1,2,4,10) 104.0433 -DE/DX = 0.0 ! ! D13 D(3,2,4,5) 5.9999 -DE/DX = 0.0 ! ! D14 D(3,2,4,6) 159.001 -DE/DX = 0.0 ! ! D15 D(3,2,4,10) -97.356 -DE/DX = 0.0 ! ! D16 D(11,2,4,5) 101.5814 -DE/DX = 0.0 ! ! D17 D(11,2,4,6) -105.4175 -DE/DX = 0.0 ! ! D18 D(11,2,4,10) -1.7745 -DE/DX = 0.0 ! ! D19 D(1,2,11,10) -122.9303 -DE/DX = 0.0 ! ! D20 D(3,2,11,10) 120.9205 -DE/DX = 0.0 ! ! D21 D(4,2,11,10) 2.4931 -DE/DX = 0.0 ! ! D22 D(2,4,10,11) 2.6977 -DE/DX = 0.0 ! ! D23 D(2,4,10,12) -111.4419 -DE/DX = 0.0 ! ! D24 D(2,4,10,13) 115.4824 -DE/DX = 0.0 ! ! D25 D(5,4,10,11) -113.2554 -DE/DX = 0.0 ! ! D26 D(5,4,10,12) 132.605 -DE/DX = 0.0 ! ! D27 D(5,4,10,13) -0.4707 -DE/DX = 0.0 ! ! D28 D(6,4,10,11) 117.7445 -DE/DX = 0.0 ! ! D29 D(6,4,10,12) 3.6049 -DE/DX = 0.0 ! ! D30 D(6,4,10,13) -129.4708 -DE/DX = 0.0 ! ! D31 D(4,10,11,2) -2.0899 -DE/DX = 0.0 ! ! D32 D(12,10,11,2) 112.7488 -DE/DX = 0.0 ! ! D33 D(13,10,11,2) -115.9153 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001836 -0.005640 0.014327 2 6 0 -0.005636 -0.013909 1.521717 3 1 0 0.969530 0.019280 2.002387 4 6 0 -1.122990 0.364514 2.277485 5 1 0 -0.987798 0.769374 3.273928 6 1 0 -2.027745 0.671082 1.761949 7 1 0 0.281835 0.996516 -0.332098 8 1 0 0.710975 -0.724712 -0.399707 9 1 0 -0.997007 -0.232131 -0.379445 10 5 0 -1.009042 -1.387681 2.315811 11 1 0 -0.010666 -1.789297 1.710864 12 1 0 -1.943843 -1.800073 1.688370 13 1 0 -0.797866 -1.678252 3.459112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507417 0.000000 3 H 2.212815 1.087701 0.000000 4 C 2.552623 1.401025 2.138576 0.000000 5 H 3.492530 2.156019 2.451650 1.084014 0.000000 6 H 2.759791 2.148453 3.076738 1.085515 1.837725 7 H 1.097633 2.130781 2.622543 3.030327 3.829750 8 H 1.093886 2.170401 2.527930 3.423040 4.314362 9 H 1.093947 2.155192 3.098967 2.726011 3.788170 10 B 2.867286 1.877407 2.447962 1.756314 2.360365 11 H 2.461655 1.785442 2.077671 2.489423 3.153530 12 H 3.129505 2.640985 3.449115 2.388785 3.167029 13 H 3.911244 2.674166 2.850850 2.382193 2.461958 6 7 8 9 10 6 H 0.000000 7 H 3.134502 0.000000 8 H 3.757870 1.775207 0.000000 9 H 2.542397 1.774051 1.777709 0.000000 10 B 2.362843 3.789747 3.282076 2.932549 0.000000 11 H 3.181931 3.466988 2.471562 2.786938 1.234508 12 H 2.473674 4.105709 3.544648 2.762390 1.199001 13 H 3.148386 4.763760 4.251626 4.106755 1.198400 11 12 13 11 H 0.000000 12 H 1.933338 0.000000 13 H 1.920517 2.112731 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] 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 1.558787 0.143254 0.159411 2 6 0 0.238844 -0.184620 -0.490631 3 1 0 0.228967 -0.186196 -1.578286 4 6 0 -0.781801 -0.875205 0.175886 5 1 0 -1.490424 -1.468392 -0.390744 6 1 0 -0.623699 -1.183723 1.204557 7 1 0 2.239944 -0.706520 0.022641 8 1 0 2.025572 1.029464 -0.280284 9 1 0 1.434027 0.309164 1.233483 10 5 0 -1.226430 0.822688 0.111829 11 1 0 -0.392485 1.485338 -0.512224 12 1 0 -1.170917 1.228423 1.238728 13 1 0 -2.213819 0.878429 -0.565015 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0766961 5.8959077 4.9913149 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.24961 -10.20122 -10.19547 -6.69932 -0.83042 Alpha occ. eigenvalues -- -0.71400 -0.58908 -0.51274 -0.48611 -0.44368 Alpha occ. eigenvalues -- -0.41979 -0.39527 -0.37391 -0.31108 -0.30082 Alpha occ. eigenvalues -- -0.28806 Alpha virt. eigenvalues -- -0.00148 0.08963 0.11326 0.12649 0.15001 Alpha virt. eigenvalues -- 0.16019 0.16446 0.17353 0.20004 0.22646 Alpha virt. eigenvalues -- 0.24588 0.25720 0.30424 0.43096 0.44294 Alpha virt. eigenvalues -- 0.46190 0.50245 0.51730 0.57375 0.58556 Alpha virt. eigenvalues -- 0.66007 0.69336 0.72285 0.78341 0.82208 Alpha virt. eigenvalues -- 0.83712 0.85678 0.86537 0.89328 0.91687 Alpha virt. eigenvalues -- 0.93781 0.94621 0.96764 0.99942 1.00891 Alpha virt. eigenvalues -- 1.11374 1.20359 1.36496 1.40656 1.45419 Alpha virt. eigenvalues -- 1.58749 1.62056 1.73981 1.75037 1.78393 Alpha virt. eigenvalues -- 1.87951 1.90755 1.98827 2.03172 2.13368 Alpha virt. eigenvalues -- 2.18350 2.24594 2.27807 2.30509 2.45196 Alpha virt. eigenvalues -- 2.45696 2.68992 2.74038 3.57774 4.16612 Alpha virt. eigenvalues -- 4.30175 4.43001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076465 0.381483 -0.040572 -0.040171 0.003803 -0.006952 2 C 0.381483 4.894745 0.375923 0.463280 -0.026856 -0.036712 3 H -0.040572 0.375923 0.544556 -0.037362 -0.006498 0.004240 4 C -0.040171 0.463280 -0.037362 5.056418 0.382301 0.388067 5 H 0.003803 -0.026856 -0.006498 0.382301 0.523341 -0.033684 6 H -0.006952 -0.036712 0.004240 0.388067 -0.033684 0.528488 7 H 0.363204 -0.029369 -0.001243 -0.002943 -0.000090 0.000200 8 H 0.372393 -0.031099 -0.002459 0.004288 -0.000124 0.000160 9 H 0.378555 -0.033666 0.004333 -0.003893 0.000019 0.004137 10 B -0.017915 0.117426 -0.012535 0.192203 -0.013146 -0.015522 11 H -0.018186 0.064037 -0.016611 -0.052907 0.001799 0.001758 12 H -0.000467 -0.024785 0.001188 -0.006682 0.000850 -0.004722 13 H 0.001168 -0.021981 0.000219 -0.005483 -0.005350 0.000833 7 8 9 10 11 12 1 C 0.363204 0.372393 0.378555 -0.017915 -0.018186 -0.000467 2 C -0.029369 -0.031099 -0.033666 0.117426 0.064037 -0.024785 3 H -0.001243 -0.002459 0.004333 -0.012535 -0.016611 0.001188 4 C -0.002943 0.004288 -0.003893 0.192203 -0.052907 -0.006682 5 H -0.000090 -0.000124 0.000019 -0.013146 0.001799 0.000850 6 H 0.000200 0.000160 0.004137 -0.015522 0.001758 -0.004722 7 H 0.555349 -0.029102 -0.026754 0.002630 0.001478 -0.000023 8 H -0.029102 0.545041 -0.026900 -0.002640 0.002228 0.000141 9 H -0.026754 -0.026900 0.526887 -0.000791 -0.002531 0.002954 10 B 0.002630 -0.002640 -0.000791 3.775716 0.311996 0.417757 11 H 0.001478 0.002228 -0.002531 0.311996 0.702909 -0.014463 12 H -0.000023 0.000141 0.002954 0.417757 -0.014463 0.653547 13 H -0.000069 0.000078 0.000030 0.408606 -0.015169 -0.009541 13 1 C 0.001168 2 C -0.021981 3 H 0.000219 4 C -0.005483 5 H -0.005350 6 H 0.000833 7 H -0.000069 8 H 0.000078 9 H 0.000030 10 B 0.408606 11 H -0.015169 12 H -0.009541 13 H 0.660938 Mulliken charges: 1 1 C -0.452809 2 C -0.092427 3 H 0.186818 4 C -0.337115 5 H 0.173635 6 H 0.169708 7 H 0.166732 8 H 0.167994 9 H 0.177620 10 B -0.163785 11 H 0.033663 12 H -0.015754 13 H -0.014279 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059536 2 C 0.094391 4 C 0.006227 10 B -0.160155 Electronic spatial extent (au): = 328.6794 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3016 Y= -1.7314 Z= -0.6672 Tot= 2.9563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8073 YY= -29.5052 ZZ= -26.9895 XY= 3.0195 XZ= 0.2833 YZ= -0.5520 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0400 YY= -0.7378 ZZ= 1.7778 XY= 3.0195 XZ= 0.2833 YZ= -0.5520 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.3667 YYY= -8.1386 ZZZ= -1.7792 XYY= 4.4649 XXY= -6.4946 XXZ= -1.0034 XZZ= 3.9340 YZZ= -3.7161 YYZ= -0.7916 XYZ= -0.1517 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -283.8989 YYYY= -131.1579 ZZZZ= -70.4829 XXXY= 14.0752 XXXZ= 0.6127 YYYX= 12.7243 YYYZ= -2.0317 ZZZX= 1.4196 ZZZY= -1.5970 XXYY= -66.0341 XXZZ= -60.1258 YYZZ= -34.2028 XXYZ= 0.4205 YYXZ= 0.1986 ZZXY= 4.8356 N-N= 1.201562003633D+02 E-N=-5.726199261978D+02 KE= 1.430322285238D+02 B after Tr= -0.006235 0.001590 -0.006159 Rot= 0.999999 0.000037 -0.000973 0.000684 Ang= 0.14 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 C,2,B3,3,A2,1,D1,0 H,4,B4,2,A3,3,D2,0 H,4,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 B,2,B9,3,A8,4,D7,0 H,10,B10,2,A9,3,D8,0 H,10,B11,11,A10,2,D9,0 H,10,B12,11,A11,12,D10,0 Variables: B1=1.50741709 B2=1.0877009 B3=1.40102471 B4=1.08401411 B5=1.08551528 B6=1.09763283 B7=1.09388618 B8=1.09394719 B9=1.87740702 B10=1.23450823 B11=1.19900124 B12=1.19840015 A1=116.07057221 A2=117.92956257 A3=119.82003586 A4=119.00014661 A5=108.73943263 A6=112.11884094 A7=110.88659148 A8=108.33523791 A9=66.33111087 A10=105.20015047 A11=104.24749961 D1=-160.00787412 D2=5.99990189 D3=159.00095735 D4=-72.11230153 D5=47.48342259 D6=169.17416719 D7=-68.34901475 D8=-64.64538991 D9=112.74877896 D10=131.33591002 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FTS\RB3LYP\6-31G(d)\C3H9B1\BESSELMAN\25-Jul-2020\ 0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ\\C3H9B borane + propene TS\\0,1\C,-0.0018357007,-0.0056403792,0.0 14327125\C,-0.0056361904,-0.0139089803,1.5217167505\H,0.9695295642,0.0 192795077,2.0023866178\C,-1.1229902947,0.3645143923,2.2774851018\H,-0. 9877977752,0.7693738966,3.273927956\H,-2.0277454111,0.6710822761,1.761 9487406\H,0.2818353821,0.9965164933,-0.332097696\H,0.7109747751,-0.724 7117544,-0.3997073757\H,-0.9970070174,-0.2321313971,-0.3794447926\B,-1 .0090417715,-1.387680529,2.3158112719\H,-0.0106662986,-1.7892969651,1. 7108639916\H,-1.9438431254,-1.8000732224,1.6883699096\H,-0.7978656231, -1.6782518387,3.4591116949\\Version=ES64L-G16RevC.01\State=1-A\HF=-144 .5389938\RMSD=2.679e-09\RMSF=3.480e-05\Dipole=0.5129174,0.9021028,-0.5 253033\Quadrupole=1.1383534,-1.7227478,0.5843944,-1.1864172,0.400484,1 .6446774\PG=C01 [X(C3H9B1)]\\@ The archive entry for this job was punched. THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 14 minutes 0.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 12.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 25 08:43:58 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/509662/Gau-8734.chk" ------------------------- C3H9B borane + propene TS ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0018357007,-0.0056403792,0.014327125 C,0,-0.0056361904,-0.0139089803,1.5217167505 H,0,0.9695295642,0.0192795077,2.0023866178 C,0,-1.1229902947,0.3645143923,2.2774851018 H,0,-0.9877977752,0.7693738966,3.273927956 H,0,-2.0277454111,0.6710822761,1.7619487406 H,0,0.2818353821,0.9965164933,-0.332097696 H,0,0.7109747751,-0.7247117544,-0.3997073757 H,0,-0.9970070174,-0.2321313971,-0.3794447926 B,0,-1.0090417715,-1.387680529,2.3158112719 H,0,-0.0106662986,-1.7892969651,1.7108639916 H,0,-1.9438431254,-1.8000732224,1.6883699096 H,0,-0.7978656231,-1.6782518387,3.4591116949 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0976 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0939 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0939 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0877 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.401 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.7854 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.084 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.7563 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.2345 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.199 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.1984 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 108.7394 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 112.1188 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 110.8866 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.1985 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.0911 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.6903 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.0706 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 122.6808 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 96.3959 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 117.9296 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 89.2007 calculate D2E/DX2 analytically ! ! A12 A(4,2,11) 102.0748 calculate D2E/DX2 analytically ! ! A13 A(2,4,5) 119.82 calculate D2E/DX2 analytically ! ! A14 A(2,4,6) 119.0001 calculate D2E/DX2 analytically ! ! A15 A(2,4,10) 71.9744 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 115.787 calculate D2E/DX2 analytically ! ! A17 A(5,4,10) 110.1485 calculate D2E/DX2 analytically ! ! A18 A(6,4,10) 110.2547 calculate D2E/DX2 analytically ! ! A19 A(4,10,11) 111.4899 calculate D2E/DX2 analytically ! ! A20 A(4,10,12) 106.3281 calculate D2E/DX2 analytically ! ! A21 A(4,10,13) 105.9113 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 105.2002 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 104.2475 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 123.5891 calculate D2E/DX2 analytically ! ! A25 A(2,11,10) 74.3773 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -72.1123 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,4) 86.8561 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,11) -164.3599 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 47.4834 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,4) -153.5482 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,11) -44.7641 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) 169.1742 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,4) -31.8575 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,11) 76.9266 calculate D2E/DX2 analytically ! ! D10 D(1,2,4,5) -152.6007 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,6) 0.4003 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,10) 104.0433 calculate D2E/DX2 analytically ! ! D13 D(3,2,4,5) 5.9999 calculate D2E/DX2 analytically ! ! D14 D(3,2,4,6) 159.001 calculate D2E/DX2 analytically ! ! D15 D(3,2,4,10) -97.356 calculate D2E/DX2 analytically ! ! D16 D(11,2,4,5) 101.5814 calculate D2E/DX2 analytically ! ! D17 D(11,2,4,6) -105.4175 calculate D2E/DX2 analytically ! ! D18 D(11,2,4,10) -1.7745 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,10) -122.9303 calculate D2E/DX2 analytically ! ! D20 D(3,2,11,10) 120.9205 calculate D2E/DX2 analytically ! ! D21 D(4,2,11,10) 2.4931 calculate D2E/DX2 analytically ! ! D22 D(2,4,10,11) 2.6977 calculate D2E/DX2 analytically ! ! D23 D(2,4,10,12) -111.4419 calculate D2E/DX2 analytically ! ! D24 D(2,4,10,13) 115.4824 calculate D2E/DX2 analytically ! ! D25 D(5,4,10,11) -113.2554 calculate D2E/DX2 analytically ! ! D26 D(5,4,10,12) 132.605 calculate D2E/DX2 analytically ! ! D27 D(5,4,10,13) -0.4707 calculate D2E/DX2 analytically ! ! D28 D(6,4,10,11) 117.7445 calculate D2E/DX2 analytically ! ! D29 D(6,4,10,12) 3.6049 calculate D2E/DX2 analytically ! ! D30 D(6,4,10,13) -129.4708 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,2) -2.0899 calculate D2E/DX2 analytically ! ! D32 D(12,10,11,2) 112.7488 calculate D2E/DX2 analytically ! ! D33 D(13,10,11,2) -115.9153 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001836 -0.005640 0.014327 2 6 0 -0.005636 -0.013909 1.521717 3 1 0 0.969530 0.019280 2.002387 4 6 0 -1.122990 0.364514 2.277485 5 1 0 -0.987798 0.769374 3.273928 6 1 0 -2.027745 0.671082 1.761949 7 1 0 0.281835 0.996516 -0.332098 8 1 0 0.710975 -0.724712 -0.399707 9 1 0 -0.997007 -0.232131 -0.379445 10 5 0 -1.009042 -1.387681 2.315811 11 1 0 -0.010666 -1.789297 1.710864 12 1 0 -1.943843 -1.800073 1.688370 13 1 0 -0.797866 -1.678252 3.459112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507417 0.000000 3 H 2.212815 1.087701 0.000000 4 C 2.552623 1.401025 2.138576 0.000000 5 H 3.492530 2.156019 2.451650 1.084014 0.000000 6 H 2.759791 2.148453 3.076738 1.085515 1.837725 7 H 1.097633 2.130781 2.622543 3.030327 3.829750 8 H 1.093886 2.170401 2.527930 3.423040 4.314362 9 H 1.093947 2.155192 3.098967 2.726011 3.788170 10 B 2.867286 1.877407 2.447962 1.756314 2.360365 11 H 2.461655 1.785442 2.077671 2.489423 3.153530 12 H 3.129505 2.640985 3.449115 2.388785 3.167029 13 H 3.911244 2.674166 2.850850 2.382193 2.461958 6 7 8 9 10 6 H 0.000000 7 H 3.134502 0.000000 8 H 3.757870 1.775207 0.000000 9 H 2.542397 1.774051 1.777709 0.000000 10 B 2.362843 3.789747 3.282076 2.932549 0.000000 11 H 3.181931 3.466988 2.471562 2.786938 1.234508 12 H 2.473674 4.105709 3.544648 2.762390 1.199001 13 H 3.148386 4.763760 4.251626 4.106755 1.198400 11 12 13 11 H 0.000000 12 H 1.933338 0.000000 13 H 1.920517 2.112731 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] 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 1.558787 0.143254 0.159411 2 6 0 0.238844 -0.184620 -0.490631 3 1 0 0.228967 -0.186196 -1.578286 4 6 0 -0.781801 -0.875205 0.175886 5 1 0 -1.490424 -1.468392 -0.390744 6 1 0 -0.623699 -1.183723 1.204557 7 1 0 2.239944 -0.706520 0.022641 8 1 0 2.025572 1.029464 -0.280284 9 1 0 1.434027 0.309164 1.233483 10 5 0 -1.226430 0.822688 0.111829 11 1 0 -0.392485 1.485338 -0.512224 12 1 0 -1.170917 1.228423 1.238728 13 1 0 -2.213819 0.878429 -0.565015 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0766961 5.8959077 4.9913149 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1562003633 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= 78 RedAO= T EigKep= 4.71D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509662/Gau-8734.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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) = -144.538993843 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 78 NOA= 16 NOB= 16 NVA= 62 NVB= 62 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=15542360. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.36D-15 2.38D-09 XBig12= 4.02D+01 3.08D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.36D-15 2.38D-09 XBig12= 2.16D+00 2.34D-01. 39 vectors produced by pass 2 Test12= 2.36D-15 2.38D-09 XBig12= 1.04D-02 1.94D-02. 39 vectors produced by pass 3 Test12= 2.36D-15 2.38D-09 XBig12= 9.41D-06 5.25D-04. 39 vectors produced by pass 4 Test12= 2.36D-15 2.38D-09 XBig12= 5.27D-09 1.25D-05. 9 vectors produced by pass 5 Test12= 2.36D-15 2.38D-09 XBig12= 2.36D-12 2.15D-07. 2 vectors produced by pass 6 Test12= 2.36D-15 2.38D-09 XBig12= 1.07D-15 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 206 with 42 vectors. Isotropic polarizability for W= 0.000000 47.68 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.24961 -10.20122 -10.19547 -6.69932 -0.83042 Alpha occ. eigenvalues -- -0.71400 -0.58908 -0.51274 -0.48611 -0.44368 Alpha occ. eigenvalues -- -0.41979 -0.39527 -0.37391 -0.31108 -0.30082 Alpha occ. eigenvalues -- -0.28806 Alpha virt. eigenvalues -- -0.00148 0.08963 0.11326 0.12649 0.15001 Alpha virt. eigenvalues -- 0.16019 0.16446 0.17353 0.20004 0.22646 Alpha virt. eigenvalues -- 0.24588 0.25720 0.30424 0.43096 0.44294 Alpha virt. eigenvalues -- 0.46190 0.50245 0.51730 0.57375 0.58556 Alpha virt. eigenvalues -- 0.66007 0.69336 0.72285 0.78341 0.82208 Alpha virt. eigenvalues -- 0.83712 0.85678 0.86537 0.89328 0.91687 Alpha virt. eigenvalues -- 0.93781 0.94621 0.96764 0.99942 1.00891 Alpha virt. eigenvalues -- 1.11374 1.20359 1.36496 1.40656 1.45419 Alpha virt. eigenvalues -- 1.58749 1.62056 1.73981 1.75037 1.78393 Alpha virt. eigenvalues -- 1.87951 1.90755 1.98827 2.03172 2.13368 Alpha virt. eigenvalues -- 2.18350 2.24594 2.27807 2.30509 2.45196 Alpha virt. eigenvalues -- 2.45696 2.68992 2.74038 3.57774 4.16612 Alpha virt. eigenvalues -- 4.30175 4.43001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076465 0.381483 -0.040572 -0.040171 0.003803 -0.006952 2 C 0.381483 4.894745 0.375923 0.463280 -0.026856 -0.036712 3 H -0.040572 0.375923 0.544557 -0.037362 -0.006498 0.004240 4 C -0.040171 0.463280 -0.037362 5.056418 0.382301 0.388067 5 H 0.003803 -0.026856 -0.006498 0.382301 0.523341 -0.033684 6 H -0.006952 -0.036712 0.004240 0.388067 -0.033684 0.528488 7 H 0.363204 -0.029369 -0.001243 -0.002943 -0.000090 0.000200 8 H 0.372393 -0.031099 -0.002459 0.004288 -0.000124 0.000160 9 H 0.378555 -0.033666 0.004333 -0.003893 0.000019 0.004137 10 B -0.017915 0.117426 -0.012535 0.192203 -0.013146 -0.015522 11 H -0.018186 0.064037 -0.016611 -0.052907 0.001799 0.001758 12 H -0.000467 -0.024785 0.001188 -0.006682 0.000850 -0.004722 13 H 0.001168 -0.021981 0.000219 -0.005483 -0.005350 0.000833 7 8 9 10 11 12 1 C 0.363204 0.372393 0.378555 -0.017915 -0.018186 -0.000467 2 C -0.029369 -0.031099 -0.033666 0.117426 0.064037 -0.024785 3 H -0.001243 -0.002459 0.004333 -0.012535 -0.016611 0.001188 4 C -0.002943 0.004288 -0.003893 0.192203 -0.052907 -0.006682 5 H -0.000090 -0.000124 0.000019 -0.013146 0.001799 0.000850 6 H 0.000200 0.000160 0.004137 -0.015522 0.001758 -0.004722 7 H 0.555349 -0.029102 -0.026754 0.002630 0.001478 -0.000023 8 H -0.029102 0.545041 -0.026900 -0.002640 0.002228 0.000141 9 H -0.026754 -0.026900 0.526887 -0.000791 -0.002531 0.002954 10 B 0.002630 -0.002640 -0.000791 3.775716 0.311996 0.417757 11 H 0.001478 0.002228 -0.002531 0.311996 0.702909 -0.014463 12 H -0.000023 0.000141 0.002954 0.417757 -0.014463 0.653547 13 H -0.000069 0.000078 0.000030 0.408606 -0.015169 -0.009541 13 1 C 0.001168 2 C -0.021981 3 H 0.000219 4 C -0.005483 5 H -0.005350 6 H 0.000833 7 H -0.000069 8 H 0.000078 9 H 0.000030 10 B 0.408606 11 H -0.015169 12 H -0.009541 13 H 0.660938 Mulliken charges: 1 1 C -0.452809 2 C -0.092427 3 H 0.186818 4 C -0.337115 5 H 0.173635 6 H 0.169708 7 H 0.166732 8 H 0.167994 9 H 0.177620 10 B -0.163785 11 H 0.033663 12 H -0.015754 13 H -0.014279 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059536 2 C 0.094391 4 C 0.006228 10 B -0.160155 APT charges: 1 1 C 0.024342 2 C 0.388356 3 H -0.016520 4 C -0.072593 5 H 0.015498 6 H 0.020299 7 H -0.010639 8 H -0.001263 9 H 0.014968 10 B 0.039595 11 H -0.093945 12 H -0.154716 13 H -0.153382 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027408 2 C 0.371836 4 C -0.036796 10 B -0.362449 Electronic spatial extent (au): = 328.6794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3016 Y= -1.7314 Z= -0.6672 Tot= 2.9563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8073 YY= -29.5052 ZZ= -26.9895 XY= 3.0195 XZ= 0.2833 YZ= -0.5520 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0400 YY= -0.7378 ZZ= 1.7778 XY= 3.0195 XZ= 0.2833 YZ= -0.5520 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.3667 YYY= -8.1386 ZZZ= -1.7792 XYY= 4.4649 XXY= -6.4946 XXZ= -1.0034 XZZ= 3.9340 YZZ= -3.7161 YYZ= -0.7916 XYZ= -0.1517 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -283.8989 YYYY= -131.1579 ZZZZ= -70.4829 XXXY= 14.0752 XXXZ= 0.6127 YYYX= 12.7243 YYYZ= -2.0317 ZZZX= 1.4196 ZZZY= -1.5970 XXYY= -66.0341 XXZZ= -60.1258 YYZZ= -34.2028 XXYZ= 0.4205 YYXZ= 0.1986 ZZXY= 4.8356 N-N= 1.201562003633D+02 E-N=-5.726199263070D+02 KE= 1.430322285735D+02 Exact polarizability: 54.079 -1.840 46.961 -1.631 -0.752 41.995 Approx polarizability: 72.186 -1.799 70.442 -5.362 -2.903 60.507 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 --- -347.7504 0.0005 0.0006 0.0009 4.6615 7.7107 Low frequencies --- 13.7235 213.8342 232.9930 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.5469945 16.9425218 4.0426042 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 -- -347.7501 213.8341 232.9928 Red. masses -- 1.8611 1.2182 1.2371 Frc consts -- 0.1326 0.0328 0.0396 IR Inten -- 76.1663 2.4994 4.5266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.05 0.04 0.02 -0.06 0.04 0.04 2 6 0.02 -0.15 0.02 -0.00 -0.03 -0.04 -0.00 -0.05 -0.04 3 1 -0.08 0.06 0.03 0.03 -0.04 -0.04 0.08 -0.16 -0.04 4 6 0.07 -0.09 -0.03 -0.01 -0.03 -0.05 -0.03 -0.00 -0.01 5 1 -0.13 0.11 0.02 -0.02 0.01 -0.08 -0.03 -0.01 -0.00 6 1 -0.10 0.06 0.04 -0.02 -0.07 -0.07 -0.03 0.01 -0.01 7 1 0.08 0.10 -0.03 -0.15 -0.11 0.52 0.12 0.23 -0.21 8 1 -0.15 0.07 -0.00 0.14 -0.21 -0.29 -0.26 0.27 0.29 9 1 -0.01 -0.02 0.01 -0.21 0.54 -0.07 -0.09 -0.29 0.09 10 5 0.03 0.20 -0.04 0.07 -0.00 0.06 0.10 0.00 0.02 11 1 -0.38 0.66 0.10 -0.05 -0.03 -0.12 -0.07 -0.17 -0.39 12 1 -0.17 -0.25 0.14 0.29 -0.00 0.05 0.45 0.19 -0.07 13 1 -0.16 -0.25 0.19 -0.06 0.03 0.25 -0.08 -0.00 0.27 4 5 6 A A A Frequencies -- 388.7727 441.3702 576.4508 Red. masses -- 1.8071 1.6899 3.2483 Frc consts -- 0.1609 0.1940 0.6360 IR Inten -- 0.8029 9.1111 11.8237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.11 0.05 -0.14 0.02 0.00 -0.03 -0.01 -0.01 2 6 -0.01 0.09 -0.12 -0.07 0.01 -0.08 -0.17 0.23 0.19 3 1 -0.01 0.11 -0.12 -0.16 0.08 -0.07 -0.11 0.14 0.19 4 6 0.15 0.05 0.04 0.06 -0.05 0.06 0.05 -0.23 -0.01 5 1 0.08 -0.06 0.24 -0.09 -0.03 0.23 0.09 -0.13 -0.16 6 1 0.41 0.15 0.03 0.25 0.01 0.05 -0.17 -0.16 0.04 7 1 -0.21 -0.24 0.10 -0.04 0.09 0.08 -0.32 -0.20 -0.23 8 1 0.21 -0.16 0.24 -0.16 0.09 0.12 0.11 -0.14 -0.14 9 1 -0.23 -0.21 0.05 -0.31 -0.02 -0.01 0.33 0.00 0.03 10 5 -0.07 0.01 -0.01 0.15 -0.00 -0.03 0.15 0.05 -0.11 11 1 -0.28 0.08 -0.23 0.40 0.05 0.40 -0.09 0.05 -0.35 12 1 0.05 0.12 -0.06 -0.09 -0.18 0.04 0.18 0.18 -0.17 13 1 -0.22 -0.27 0.17 0.34 0.22 -0.28 0.06 -0.21 0.01 7 8 9 A A A Frequencies -- 716.0213 797.0783 885.6221 Red. masses -- 2.0943 1.0921 1.4326 Frc consts -- 0.6326 0.4088 0.6620 IR Inten -- 2.1983 3.2197 3.7340 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.01 -0.01 0.00 -0.12 -0.01 -0.04 2 6 0.01 -0.04 -0.01 0.00 -0.02 -0.01 0.05 -0.01 0.03 3 1 0.06 -0.14 -0.01 -0.05 0.20 -0.01 0.13 -0.22 0.03 4 6 0.08 -0.15 -0.01 -0.02 -0.01 -0.01 0.03 0.05 -0.05 5 1 0.21 -0.27 -0.06 -0.22 0.22 0.01 0.47 -0.36 -0.17 6 1 0.19 -0.22 -0.05 0.19 -0.30 -0.12 -0.23 0.35 0.08 7 1 0.04 0.03 0.02 0.12 0.07 0.07 -0.19 -0.07 -0.10 8 1 -0.03 0.02 0.01 -0.09 0.02 -0.03 -0.08 -0.05 -0.07 9 1 -0.03 0.00 -0.00 -0.04 0.06 -0.02 -0.06 -0.05 -0.04 10 5 -0.17 0.21 0.05 0.03 0.02 0.08 0.05 0.02 0.11 11 1 0.31 -0.35 -0.03 -0.06 -0.08 -0.16 -0.06 -0.04 -0.12 12 1 0.06 0.37 -0.02 -0.32 0.50 -0.08 -0.33 0.08 0.10 13 1 -0.05 0.54 -0.09 0.22 -0.41 -0.24 0.24 -0.16 -0.19 10 11 12 A A A Frequencies -- 929.2076 962.2777 1015.8140 Red. masses -- 1.6282 1.1514 1.2409 Frc consts -- 0.8283 0.6282 0.7544 IR Inten -- 9.8446 6.7376 13.1331 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.04 -0.06 -0.02 0.07 -0.04 0.02 0.01 2 6 -0.08 0.02 -0.07 0.01 -0.02 0.02 0.03 0.02 -0.02 3 1 -0.10 0.09 -0.08 0.36 0.21 0.02 0.21 -0.18 -0.02 4 6 -0.09 -0.09 -0.06 -0.02 0.02 -0.05 0.10 -0.06 -0.03 5 1 -0.15 -0.44 0.37 -0.11 -0.17 0.27 -0.50 0.50 0.14 6 1 -0.05 0.60 0.14 0.44 0.13 -0.09 -0.37 0.34 0.15 7 1 0.20 0.05 0.15 -0.06 0.03 -0.23 -0.16 -0.06 -0.12 8 1 0.16 0.06 0.14 -0.28 -0.10 -0.34 0.03 -0.04 -0.05 9 1 0.02 0.03 0.03 0.43 0.15 0.09 0.10 -0.02 0.03 10 5 0.02 0.02 0.05 0.00 -0.01 -0.01 -0.04 -0.03 0.04 11 1 -0.09 -0.02 -0.14 -0.00 0.00 0.01 0.08 -0.14 0.02 12 1 -0.15 -0.00 0.07 0.04 -0.04 0.00 -0.03 0.10 -0.01 13 1 0.11 -0.01 -0.08 -0.01 0.08 0.01 0.04 0.08 -0.06 13 14 15 A A A Frequencies -- 1050.8998 1089.1693 1142.6707 Red. masses -- 1.2851 1.2510 1.1040 Frc consts -- 0.8362 0.8744 0.8493 IR Inten -- 5.8763 27.3307 5.2593 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.11 0.03 -0.02 0.08 -0.01 0.02 -0.04 0.02 2 6 -0.02 -0.03 -0.05 0.05 -0.07 -0.00 -0.04 0.04 -0.01 3 1 0.18 -0.40 -0.06 -0.09 0.34 0.00 0.02 -0.41 -0.02 4 6 -0.06 -0.00 0.02 -0.03 -0.02 0.01 0.03 0.01 0.01 5 1 -0.08 -0.01 0.04 0.02 -0.11 0.03 -0.02 0.12 -0.04 6 1 0.21 -0.27 -0.10 -0.02 -0.02 0.02 0.12 -0.16 -0.05 7 1 -0.37 -0.17 -0.17 -0.30 -0.15 -0.09 0.14 0.06 0.03 8 1 0.43 -0.06 0.12 0.30 -0.05 0.08 -0.11 0.01 -0.03 9 1 0.19 -0.15 0.08 0.04 -0.16 0.03 0.04 0.09 0.01 10 5 0.03 0.06 0.01 0.02 -0.08 0.00 0.03 -0.04 0.02 11 1 0.09 -0.09 -0.06 -0.27 0.32 0.10 -0.41 0.20 -0.33 12 1 -0.20 -0.25 0.13 0.00 0.44 -0.17 -0.30 -0.09 0.05 13 1 0.02 -0.21 -0.00 0.05 0.43 -0.03 0.11 0.53 -0.08 16 17 18 A A A Frequencies -- 1170.8825 1186.9258 1221.3409 Red. masses -- 1.1380 1.1260 1.4250 Frc consts -- 0.9192 0.9346 1.2524 IR Inten -- 12.7051 36.0016 3.8518 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.05 0.01 0.00 0.04 -0.00 -0.01 -0.11 2 6 -0.06 0.02 -0.06 -0.04 -0.00 -0.05 0.04 0.06 0.12 3 1 0.06 -0.40 -0.07 -0.07 -0.21 -0.05 0.47 -0.33 0.11 4 6 0.00 -0.00 -0.01 0.01 0.01 0.00 -0.06 -0.03 -0.05 5 1 0.13 -0.07 -0.10 0.08 -0.02 -0.05 -0.22 -0.10 0.23 6 1 -0.05 0.02 0.00 -0.07 -0.06 -0.00 0.29 0.01 -0.08 7 1 0.09 0.06 -0.04 0.03 0.03 -0.04 0.02 -0.03 0.16 8 1 -0.07 -0.02 -0.06 0.00 -0.04 -0.05 0.04 0.10 0.17 9 1 0.15 0.09 0.04 0.19 0.04 0.06 -0.39 -0.09 -0.14 10 5 0.03 -0.03 -0.01 -0.06 0.00 0.04 -0.02 -0.01 0.00 11 1 0.17 0.24 0.46 -0.18 0.27 0.16 -0.08 0.26 0.20 12 1 -0.18 0.46 -0.16 0.60 0.03 0.00 0.18 0.11 -0.04 13 1 -0.20 -0.11 0.33 0.30 -0.18 -0.50 0.02 -0.06 -0.06 19 20 21 A A A Frequencies -- 1293.4984 1429.4839 1462.5819 Red. masses -- 1.4906 1.2352 1.4686 Frc consts -- 1.4694 1.4871 1.8509 IR Inten -- 5.1990 2.5047 5.6296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.08 -0.00 -0.07 -0.12 -0.02 -0.01 2 6 0.03 0.06 -0.11 -0.08 -0.05 0.02 0.14 0.07 -0.01 3 1 0.73 0.30 -0.13 0.25 0.11 0.02 -0.39 -0.17 0.00 4 6 -0.06 -0.06 0.13 0.02 0.01 0.00 -0.02 -0.01 -0.02 5 1 0.08 -0.10 -0.01 0.10 0.17 -0.25 -0.17 -0.25 0.39 6 1 -0.40 -0.26 0.14 0.17 0.20 0.02 -0.22 -0.26 -0.05 7 1 0.10 0.06 -0.00 0.29 0.20 0.39 0.31 0.30 0.04 8 1 -0.04 -0.01 -0.02 0.35 -0.03 0.32 0.30 -0.21 0.04 9 1 -0.01 0.07 -0.03 0.47 -0.06 0.02 0.30 0.01 0.03 10 5 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 11 1 -0.08 0.12 -0.03 0.01 -0.03 -0.01 0.02 0.01 -0.01 12 1 -0.04 -0.07 0.04 -0.01 0.01 -0.01 -0.03 -0.01 0.00 13 1 0.02 -0.01 -0.02 0.01 0.02 0.00 -0.05 -0.01 0.05 22 23 24 A A A Frequencies -- 1511.4072 1522.4788 1572.8685 Red. masses -- 1.0468 1.0510 1.8506 Frc consts -- 1.4088 1.4353 2.6974 IR Inten -- 8.0200 6.0151 6.3920 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.03 -0.00 -0.05 -0.03 -0.03 -0.01 -0.00 2 6 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.16 0.08 -0.05 3 1 -0.03 -0.03 -0.02 -0.06 -0.00 -0.01 -0.28 -0.12 -0.06 4 6 0.02 0.02 -0.01 0.01 0.01 -0.01 -0.13 -0.12 0.08 5 1 -0.03 -0.10 0.17 -0.02 -0.06 0.09 0.01 0.26 -0.50 6 1 -0.15 -0.15 -0.03 -0.07 -0.07 -0.02 0.45 0.40 0.15 7 1 -0.18 -0.23 0.59 -0.24 -0.22 -0.06 -0.11 -0.09 0.13 8 1 -0.39 0.18 -0.11 -0.15 0.34 0.57 -0.22 0.07 -0.03 9 1 0.31 -0.42 0.08 0.26 0.57 -0.08 0.18 -0.04 0.03 10 5 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.00 11 1 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.08 -0.01 12 1 -0.02 0.00 -0.00 0.00 0.01 -0.00 0.02 -0.04 0.02 13 1 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.05 -0.01 25 26 27 A A A Frequencies -- 2384.9328 2559.4055 2660.0460 Red. masses -- 1.0673 1.0452 1.1333 Frc consts -- 3.5769 4.0339 4.7246 IR Inten -- 32.8160 66.3382 108.6428 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 -0.00 0.00 2 6 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.03 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 5 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 6 1 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 5 -0.05 -0.05 0.04 0.05 -0.02 -0.03 -0.06 -0.02 -0.10 11 1 0.64 0.59 -0.49 -0.01 -0.03 0.01 -0.01 -0.01 -0.02 12 1 -0.00 -0.00 0.04 0.04 0.24 0.68 0.03 0.23 0.65 13 1 -0.03 -0.02 -0.01 -0.57 0.02 -0.39 0.60 -0.03 0.40 28 29 30 A A A Frequencies -- 3052.6112 3119.4102 3144.5726 Red. masses -- 1.0395 1.0965 1.1033 Frc consts -- 5.7074 6.2862 6.4280 IR Inten -- 15.0297 11.7112 9.8136 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.01 0.01 -0.08 -0.03 0.03 0.03 -0.08 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 3 1 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.20 4 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.01 0.02 6 1 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 7 1 -0.48 0.61 0.10 -0.38 0.47 0.07 -0.01 0.03 -0.01 8 1 -0.18 -0.37 0.18 0.26 0.48 -0.25 -0.27 -0.54 0.26 9 1 0.06 -0.07 -0.43 -0.06 0.06 0.50 -0.09 0.12 0.71 10 5 -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 -0.00 0.00 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3172.4275 3184.8409 3257.8885 Red. masses -- 1.0561 1.0913 1.1177 Frc consts -- 6.2625 6.5217 6.9894 IR Inten -- 3.5151 6.6562 5.2298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.01 0.00 -0.02 0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.08 0.00 0.00 -0.01 3 1 0.00 -0.00 0.07 0.01 -0.00 0.97 -0.00 -0.00 0.11 4 6 0.03 0.05 -0.03 0.00 -0.00 0.01 -0.05 -0.02 -0.08 5 1 -0.42 -0.34 -0.35 -0.02 -0.02 -0.02 0.50 0.41 0.40 6 1 0.11 -0.20 0.72 -0.02 0.04 -0.12 0.09 -0.18 0.59 7 1 0.00 -0.00 -0.00 -0.02 0.03 0.00 -0.00 0.00 -0.00 8 1 -0.01 -0.02 0.01 -0.05 -0.09 0.04 -0.00 -0.00 0.00 9 1 -0.00 0.01 0.04 -0.02 0.03 0.15 0.00 0.00 0.01 10 5 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 -0.01 -0.01 0.01 0.00 -0.00 0.00 12 1 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 ------------------- - 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 1 and mass 1.00783 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 5 and mass 11.00931 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: 56.07973 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 138.012017 306.100653 361.576308 X 0.999721 0.019381 0.013495 Y -0.019125 0.999639 -0.018871 Z -0.013856 0.018607 0.999731 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.62758 0.28296 0.23955 Rotational constants (GHZ): 13.07670 5.89591 4.99131 1 imaginary frequencies ignored. Zero-point vibrational energy 295177.3 (Joules/Mol) 70.54906 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 307.66 335.22 559.36 635.03 829.38 (Kelvin) 1030.19 1146.82 1274.21 1336.92 1384.50 1461.53 1512.01 1567.07 1644.05 1684.64 1707.72 1757.24 1861.06 2056.71 2104.33 2174.58 2190.51 2263.01 3431.39 3682.41 3827.21 4392.03 4488.14 4524.34 4564.42 4582.28 4687.37 Zero-point correction= 0.112427 (Hartree/Particle) Thermal correction to Energy= 0.117609 Thermal correction to Enthalpy= 0.118553 Thermal correction to Gibbs Free Energy= 0.085391 Sum of electronic and zero-point Energies= -144.426567 Sum of electronic and thermal Energies= -144.421385 Sum of electronic and thermal Enthalpies= -144.420441 Sum of electronic and thermal Free Energies= -144.453602 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.801 18.771 69.795 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.994 Rotational 0.889 2.981 24.239 Vibrational 72.023 12.809 7.562 Vibration 1 0.644 1.820 2.011 Vibration 2 0.654 1.790 1.856 Vibration 3 0.757 1.494 1.005 Vibration 4 0.801 1.380 0.822 Vibration 5 0.933 1.082 0.492 Q Log10(Q) Ln(Q) Total Bot 0.528061D-39 -39.277316 -90.439362 Total V=0 0.272588D+13 12.435506 28.633811 Vib (Bot) 0.723078D-51 -51.140815 -117.756077 Vib (Bot) 1 0.927394D+00 -0.032736 -0.075377 Vib (Bot) 2 0.844227D+00 -0.073541 -0.169334 Vib (Bot) 3 0.462194D+00 -0.335176 -0.771771 Vib (Bot) 4 0.391241D+00 -0.407555 -0.938431 Vib (Bot) 5 0.265284D+00 -0.576289 -1.326954 Vib (V=0) 0.373257D+01 0.572007 1.317096 Vib (V=0) 1 0.155359D+01 0.191337 0.440571 Vib (V=0) 2 0.148118D+01 0.170609 0.392841 Vib (V=0) 3 0.118090D+01 0.072213 0.166276 Vib (V=0) 4 0.113488D+01 0.054949 0.126525 Vib (V=0) 5 0.106602D+01 0.027764 0.063930 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.165068D+08 7.217663 16.619283 Rotational 0.442421D+05 4.645836 10.697433 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002818 -0.000017817 -0.000003553 2 6 -0.000002486 -0.000024310 0.000071392 3 1 0.000001220 0.000030402 -0.000000469 4 6 -0.000008391 0.000048795 -0.000042672 5 1 0.000009908 0.000001007 -0.000000059 6 1 -0.000000953 -0.000003365 0.000010250 7 1 -0.000008544 0.000002925 0.000001171 8 1 0.000007194 0.000006601 0.000001308 9 1 0.000001463 -0.000009298 0.000001616 10 5 0.000116493 -0.000054714 0.000071776 11 1 -0.000073870 -0.000000002 -0.000068594 12 1 -0.000024196 0.000000395 -0.000047235 13 1 -0.000020655 0.000019381 0.000005068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116493 RMS 0.000034804 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042796 RMS 0.000014279 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00585 0.00195 0.00291 0.01654 0.02002 Eigenvalues --- 0.02140 0.02874 0.03790 0.04374 0.04558 Eigenvalues --- 0.04763 0.04858 0.05174 0.05469 0.07309 Eigenvalues --- 0.08314 0.09883 0.10908 0.12873 0.13137 Eigenvalues --- 0.15564 0.16485 0.16956 0.23800 0.24139 Eigenvalues --- 0.31469 0.33636 0.34341 0.35030 0.35758 Eigenvalues --- 0.36210 0.36704 0.40986 Eigenvectors required to have negative eigenvalues: R7 R10 A19 D30 D14 1 0.70397 0.27733 0.19726 0.18722 0.18068 D10 A25 D26 A21 A20 1 -0.17993 -0.17019 -0.16345 -0.16217 -0.15503 Angle between quadratic step and forces= 66.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00184029 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84861 0.00000 0.00000 0.00012 0.00012 2.84872 R2 2.07423 -0.00000 0.00000 -0.00002 -0.00002 2.07421 R3 2.06715 0.00000 0.00000 0.00001 0.00001 2.06715 R4 2.06726 0.00000 0.00000 0.00002 0.00002 2.06728 R5 2.05546 0.00000 0.00000 0.00001 0.00001 2.05547 R6 2.64755 -0.00003 0.00000 0.00012 0.00012 2.64767 R7 3.37400 0.00000 0.00000 -0.00230 -0.00230 3.37169 R8 2.04849 0.00000 0.00000 0.00001 0.00001 2.04850 R9 2.05133 -0.00000 0.00000 -0.00002 -0.00002 2.05130 R10 3.31895 0.00003 0.00000 -0.00020 -0.00020 3.31875 R11 2.33288 -0.00003 0.00000 0.00003 0.00003 2.33292 R12 2.26578 0.00004 0.00000 0.00025 0.00025 2.26603 R13 2.26465 -0.00000 0.00000 -0.00013 -0.00013 2.26452 A1 1.89786 0.00000 0.00000 0.00012 0.00012 1.89798 A2 1.95684 -0.00000 0.00000 -0.00004 -0.00004 1.95681 A3 1.93534 -0.00000 0.00000 -0.00012 -0.00012 1.93522 A4 1.88842 0.00000 0.00000 0.00008 0.00008 1.88850 A5 1.88655 0.00000 0.00000 -0.00004 -0.00004 1.88650 A6 1.89700 0.00000 0.00000 -0.00001 -0.00001 1.89700 A7 2.02581 -0.00000 0.00000 0.00004 0.00004 2.02585 A8 2.14118 0.00000 0.00000 -0.00012 -0.00012 2.14107 A9 1.68243 -0.00003 0.00000 -0.00161 -0.00161 1.68081 A10 2.05826 -0.00000 0.00000 -0.00018 -0.00018 2.05808 A11 1.55685 0.00002 0.00000 0.00201 0.00201 1.55886 A12 1.78154 0.00002 0.00000 0.00045 0.00045 1.78199 A13 2.09125 -0.00000 0.00000 -0.00025 -0.00024 2.09101 A14 2.07694 0.00001 0.00000 0.00016 0.00016 2.07710 A15 1.25619 -0.00002 0.00000 -0.00020 -0.00020 1.25599 A16 2.02086 -0.00000 0.00000 0.00001 0.00001 2.02087 A17 1.92245 0.00001 0.00000 -0.00022 -0.00022 1.92224 A18 1.92431 -0.00000 0.00000 0.00054 0.00054 1.92485 A19 1.94587 0.00001 0.00000 -0.00055 -0.00056 1.94531 A20 1.85578 -0.00002 0.00000 -0.00092 -0.00092 1.85486 A21 1.84850 -0.00001 0.00000 0.00116 0.00116 1.84967 A22 1.83609 -0.00001 0.00000 -0.00176 -0.00176 1.83433 A23 1.81946 0.00003 0.00000 0.00157 0.00157 1.82103 A24 2.15704 0.00002 0.00000 0.00040 0.00040 2.15744 A25 1.29813 -0.00001 0.00000 0.00057 0.00056 1.29869 D1 -1.25860 -0.00000 0.00000 -0.00342 -0.00342 -1.26202 D2 1.51592 -0.00001 0.00000 -0.00425 -0.00425 1.51168 D3 -2.86862 -0.00001 0.00000 -0.00488 -0.00488 -2.87351 D4 0.82874 -0.00000 0.00000 -0.00326 -0.00326 0.82549 D5 -2.67992 -0.00001 0.00000 -0.00408 -0.00408 -2.68400 D6 -0.78128 -0.00001 0.00000 -0.00472 -0.00472 -0.78600 D7 2.95265 -0.00000 0.00000 -0.00337 -0.00337 2.94927 D8 -0.55602 -0.00001 0.00000 -0.00420 -0.00420 -0.56022 D9 1.34262 -0.00001 0.00000 -0.00484 -0.00484 1.33778 D10 -2.66339 -0.00001 0.00000 0.00071 0.00071 -2.66268 D11 0.00699 -0.00001 0.00000 0.00052 0.00052 0.00751 D12 1.81590 -0.00002 0.00000 0.00102 0.00102 1.81692 D13 0.10472 -0.00002 0.00000 -0.00009 -0.00009 0.10463 D14 2.77509 -0.00001 0.00000 -0.00027 -0.00027 2.77482 D15 -1.69918 -0.00002 0.00000 0.00022 0.00022 -1.69896 D16 1.77293 0.00002 0.00000 0.00245 0.00245 1.77538 D17 -1.83988 0.00002 0.00000 0.00227 0.00227 -1.83761 D18 -0.03097 0.00001 0.00000 0.00276 0.00276 -0.02821 D19 -2.14554 -0.00001 0.00000 -0.00335 -0.00335 -2.14889 D20 2.11046 -0.00001 0.00000 -0.00356 -0.00356 2.10690 D21 0.04351 -0.00002 0.00000 -0.00390 -0.00390 0.03962 D22 0.04708 -0.00002 0.00000 -0.00425 -0.00425 0.04284 D23 -1.94503 0.00000 0.00000 -0.00137 -0.00137 -1.94640 D24 2.01555 0.00001 0.00000 -0.00203 -0.00203 2.01352 D25 -1.97668 -0.00001 0.00000 -0.00397 -0.00397 -1.98065 D26 2.31439 0.00001 0.00000 -0.00109 -0.00109 2.31330 D27 -0.00822 0.00002 0.00000 -0.00176 -0.00176 -0.00997 D28 2.05503 -0.00002 0.00000 -0.00423 -0.00423 2.05080 D29 0.06292 0.00001 0.00000 -0.00135 -0.00135 0.06157 D30 -2.25969 0.00001 0.00000 -0.00202 -0.00202 -2.26171 D31 -0.03648 0.00002 0.00000 0.00327 0.00327 -0.03320 D32 1.96784 -0.00001 0.00000 0.00094 0.00094 1.96878 D33 -2.02310 0.00001 0.00000 0.00131 0.00132 -2.02179 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006503 0.001800 NO RMS Displacement 0.001840 0.001200 NO Predicted change in Energy=-4.245418D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5075 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0976 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,9) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0877 -DE/DX = 0.0 ! ! R6 R(2,4) 1.4011 -DE/DX = 0.0 ! ! R7 R(2,11) 1.7842 -DE/DX = 0.0 ! ! R8 R(4,5) 1.084 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0855 -DE/DX = 0.0 ! ! R10 R(4,10) 1.7562 -DE/DX = 0.0 ! ! R11 R(10,11) 1.2345 -DE/DX = 0.0 ! ! R12 R(10,12) 1.1991 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1983 -DE/DX = 0.0 ! ! A1 A(2,1,7) 108.7465 -DE/DX = 0.0 ! ! A2 A(2,1,8) 112.1167 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.8799 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.2034 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.0887 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.6899 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.0726 -DE/DX = 0.0 ! ! A8 A(1,2,4) 122.6741 -DE/DX = 0.0 ! ! A9 A(1,2,11) 96.3035 -DE/DX = 0.0 ! ! A10 A(3,2,4) 117.9194 -DE/DX = 0.0 ! ! A11 A(3,2,11) 89.3161 -DE/DX = 0.0 ! ! A12 A(4,2,11) 102.1006 -DE/DX = 0.0 ! ! A13 A(2,4,5) 119.8061 -DE/DX = 0.0 ! ! A14 A(2,4,6) 119.0091 -DE/DX = 0.0 ! ! A15 A(2,4,10) 71.9626 -DE/DX = 0.0 ! ! A16 A(5,4,6) 115.7875 -DE/DX = 0.0 ! ! A17 A(5,4,10) 110.136 -DE/DX = 0.0 ! ! A18 A(6,4,10) 110.2856 -DE/DX = 0.0 ! ! A19 A(4,10,11) 111.458 -DE/DX = 0.0 ! ! A20 A(4,10,12) 106.2755 -DE/DX = 0.0 ! ! A21 A(4,10,13) 105.978 -DE/DX = 0.0 ! ! A22 A(11,10,12) 105.0991 -DE/DX = 0.0 ! ! A23 A(11,10,13) 104.3372 -DE/DX = 0.0 ! ! A24 A(12,10,13) 123.6122 -DE/DX = 0.0 ! ! A25 A(2,11,10) 74.4095 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -72.3082 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) 86.6128 -DE/DX = 0.0 ! ! D3 D(7,1,2,11) -164.6397 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 47.2968 -DE/DX = 0.0 ! ! D5 D(8,1,2,4) -153.7821 -DE/DX = 0.0 ! ! D6 D(8,1,2,11) -45.0347 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 168.9808 -DE/DX = 0.0 ! ! D8 D(9,1,2,4) -32.0981 -DE/DX = 0.0 ! ! D9 D(9,1,2,11) 76.6493 -DE/DX = 0.0 ! ! D10 D(1,2,4,5) -152.5603 -DE/DX = 0.0 ! ! D11 D(1,2,4,6) 0.4304 -DE/DX = 0.0 ! ! D12 D(1,2,4,10) 104.1017 -DE/DX = 0.0 ! ! D13 D(3,2,4,5) 5.9946 -DE/DX = 0.0 ! ! D14 D(3,2,4,6) 158.9853 -DE/DX = 0.0 ! ! D15 D(3,2,4,10) -97.3434 -DE/DX = 0.0 ! ! D16 D(11,2,4,5) 101.7219 -DE/DX = 0.0 ! ! D17 D(11,2,4,6) -105.2875 -DE/DX = 0.0 ! ! D18 D(11,2,4,10) -1.6161 -DE/DX = 0.0 ! ! D19 D(1,2,11,10) -123.1222 -DE/DX = 0.0 ! ! D20 D(3,2,11,10) 120.7168 -DE/DX = 0.0 ! ! D21 D(4,2,11,10) 2.2699 -DE/DX = 0.0 ! ! D22 D(2,4,10,11) 2.4544 -DE/DX = 0.0 ! ! D23 D(2,4,10,12) -111.5203 -DE/DX = 0.0 ! ! D24 D(2,4,10,13) 115.3659 -DE/DX = 0.0 ! ! D25 D(5,4,10,11) -113.4831 -DE/DX = 0.0 ! ! D26 D(5,4,10,12) 132.5423 -DE/DX = 0.0 ! ! D27 D(5,4,10,13) -0.5715 -DE/DX = 0.0 ! ! D28 D(6,4,10,11) 117.5021 -DE/DX = 0.0 ! ! D29 D(6,4,10,12) 3.5275 -DE/DX = 0.0 ! ! D30 D(6,4,10,13) -129.5863 -DE/DX = 0.0 ! ! D31 D(4,10,11,2) -1.9024 -DE/DX = 0.0 ! ! D32 D(12,10,11,2) 112.8026 -DE/DX = 0.0 ! ! D33 D(13,10,11,2) -115.8399 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.116311D+01 0.295632D+01 0.986123D+01 x 0.512917D+00 0.130371D+01 0.434869D+01 y 0.902103D+00 0.229292D+01 0.764835D+01 z -0.525303D+00 -0.133519D+01 -0.445371D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.476782D+02 0.706519D+01 0.786108D+01 aniso 0.114233D+02 0.169277D+01 0.188346D+01 xx 0.453244D+02 0.671638D+01 0.747299D+01 yx 0.104237D+01 0.154463D+00 0.171863D+00 yy 0.483515D+02 0.716495D+01 0.797209D+01 zx -0.519738D+01 -0.770173D+00 -0.856933D+00 zy -0.331500D+01 -0.491232D+00 -0.546569D+00 zz 0.493588D+02 0.731422D+01 0.813817D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.01144662 -0.01557432 -0.02202450 6 1.26508884 -2.21744797 -1.32382583 1 3.24679985 -2.52448426 -0.87276834 6 -0.10220974 -4.24143141 -2.34535532 1 0.76916151 -6.08972134 -2.48973982 1 -2.14902183 -4.22792753 -2.21000883 1 -0.25921062 -0.49054547 1.97886486 1 1.15314003 1.70438979 -0.12855771 1 -1.84452046 0.36910587 -0.84723578 5 0.89637970 -2.30783312 -4.85124177 1 2.20497513 -0.53221233 -4.09157781 1 -0.97274310 -1.34806661 -5.69918350 1 2.32412776 -3.56794920 -6.07691456 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.116311D+01 0.295632D+01 0.986123D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.116311D+01 0.295632D+01 0.986123D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.476782D+02 0.706519D+01 0.786108D+01 aniso 0.114233D+02 0.169277D+01 0.188346D+01 xx 0.425707D+02 0.630832D+01 0.701895D+01 yx 0.165258D+01 0.244887D+00 0.272474D+00 yy 0.473900D+02 0.702248D+01 0.781356D+01 zx -0.122932D+01 -0.182166D+00 -0.202687D+00 zy 0.340775D+01 0.504976D+00 0.561861D+00 zz 0.530740D+02 0.786476D+01 0.875073D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C3H9B1\BESSELMAN\25-Jul-2020 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C3H9B borane + propene TS\\0,1\C,-0.0018357007,-0.0056403792,0.014 327125\C,-0.0056361904,-0.0139089803,1.5217167505\H,0.9695295642,0.019 2795077,2.0023866178\C,-1.1229902947,0.3645143923,2.2774851018\H,-0.98 77977752,0.7693738966,3.273927956\H,-2.0277454111,0.6710822761,1.76194 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NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 4 minutes 40.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 23.7 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 25 08:44:22 2020.