Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/509688/Gau-21367.inp" -scrdir="/scratch/webmo-13362/509688/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21368. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 TS2 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 4 A3 2 D2 0 H 2 B5 3 A4 4 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 5 B9 3 A8 4 D7 0 H 10 B10 5 A9 3 D8 0 H 10 B11 11 A10 5 D9 0 H 10 B12 11 A11 12 D10 0 Variables: B1 1.507 B2 1.40102 B3 1.0877 B4 1.088 B5 1.08552 B6 1.09 B7 1.09 B8 1.09 B9 2.5413 B10 1.23451 B11 1.199 B12 1.1984 A1 119.82003 A2 117.92958 A3 116.07054 A4 119.00017 A5 109.47122 A6 109.47122 A7 109.47122 A8 41.87889 A9 59.57067 A10 105.20013 A11 104.24749 D1 5.99985 D2 160.0078 D3 159.00093 D4 90. D5 -150. D6 -30. D7 128.27781 D8 -101.33948 D9 88.28287 D10 131.33587 3 tetrahedral angles replaced. Add virtual bond connecting atoms B10 and C2 Dist= 3.32D+00. Add virtual bond connecting atoms B10 and C3 Dist= 3.55D+00. Add virtual bond connecting atoms H11 and C3 Dist= 3.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.507 estimate D2E/DX2 ! ! R2 R(1,7) 1.09 estimate D2E/DX2 ! ! R3 R(1,8) 1.09 estimate D2E/DX2 ! ! R4 R(1,9) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.401 estimate D2E/DX2 ! ! R6 R(2,6) 1.0855 estimate D2E/DX2 ! ! R7 R(2,10) 1.7563 estimate D2E/DX2 ! ! R8 R(3,4) 1.0877 estimate D2E/DX2 ! ! R9 R(3,5) 1.088 estimate D2E/DX2 ! ! R10 R(3,10) 1.8774 estimate D2E/DX2 ! ! R11 R(3,11) 1.7854 estimate D2E/DX2 ! ! R12 R(10,11) 1.2345 estimate D2E/DX2 ! ! R13 R(10,12) 1.199 estimate D2E/DX2 ! ! R14 R(10,13) 1.1984 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(8,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.82 estimate D2E/DX2 ! ! A8 A(1,2,6) 115.787 estimate D2E/DX2 ! ! A9 A(1,2,10) 110.1485 estimate D2E/DX2 ! ! A10 A(3,2,6) 119.0002 estimate D2E/DX2 ! ! A11 A(6,2,10) 110.2547 estimate D2E/DX2 ! ! A12 A(2,3,4) 117.9296 estimate D2E/DX2 ! ! A13 A(2,3,5) 122.6808 estimate D2E/DX2 ! ! A14 A(2,3,11) 102.0749 estimate D2E/DX2 ! ! A15 A(4,3,5) 116.0705 estimate D2E/DX2 ! ! A16 A(4,3,10) 108.3353 estimate D2E/DX2 ! ! A17 A(4,3,11) 89.2007 estimate D2E/DX2 ! ! A18 A(5,3,10) 115.3615 estimate D2E/DX2 ! ! A19 A(5,3,11) 96.3959 estimate D2E/DX2 ! ! A20 A(2,10,11) 111.4899 estimate D2E/DX2 ! ! A21 A(2,10,12) 106.3281 estimate D2E/DX2 ! ! A22 A(2,10,13) 105.9113 estimate D2E/DX2 ! ! A23 A(3,10,12) 116.5533 estimate D2E/DX2 ! ! A24 A(3,10,13) 119.1284 estimate D2E/DX2 ! ! A25 A(11,10,12) 105.2001 estimate D2E/DX2 ! ! A26 A(11,10,13) 104.2475 estimate D2E/DX2 ! ! A27 A(12,10,13) 123.5891 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 90.0 estimate D2E/DX2 ! ! D2 D(7,1,2,6) -63.8345 estimate D2E/DX2 ! ! D3 D(7,1,2,10) 170.2344 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -150.0 estimate D2E/DX2 ! ! D5 D(8,1,2,6) 56.1655 estimate D2E/DX2 ! ! D6 D(8,1,2,10) -69.7656 estimate D2E/DX2 ! ! D7 D(9,1,2,3) -30.0 estimate D2E/DX2 ! ! D8 D(9,1,2,6) 176.1655 estimate D2E/DX2 ! ! D9 D(9,1,2,10) 50.2344 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 5.9998 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -152.6007 estimate D2E/DX2 ! ! D12 D(1,2,3,11) 101.5814 estimate D2E/DX2 ! ! D13 D(6,2,3,4) 159.0009 estimate D2E/DX2 ! ! D14 D(6,2,3,5) 0.4004 estimate D2E/DX2 ! ! D15 D(6,2,3,11) -105.4175 estimate D2E/DX2 ! ! D16 D(1,2,10,11) -113.2555 estimate D2E/DX2 ! ! D17 D(1,2,10,12) 132.605 estimate D2E/DX2 ! ! D18 D(1,2,10,13) -0.4707 estimate D2E/DX2 ! ! D19 D(6,2,10,11) 117.7445 estimate D2E/DX2 ! ! D20 D(6,2,10,12) 3.6049 estimate D2E/DX2 ! ! D21 D(6,2,10,13) -129.4707 estimate D2E/DX2 ! ! D22 D(4,3,10,12) -160.441 estimate D2E/DX2 ! ! D23 D(4,3,10,13) 28.9877 estimate D2E/DX2 ! ! D24 D(5,3,10,12) -28.4164 estimate D2E/DX2 ! ! D25 D(5,3,10,13) 161.0124 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= 76 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 1.507000 3 6 0 1.215517 0.000000 2.203698 4 1 0 2.132794 0.100450 1.627845 5 1 0 1.320904 -0.421422 3.201215 6 1 0 -0.877255 -0.431008 1.979228 7 1 0 0.000000 -1.027662 -0.363333 8 1 0 -0.889981 0.513831 -0.363333 9 1 0 0.889981 0.513831 -0.363333 10 5 0 0.279671 1.624941 2.111971 11 1 0 1.365256 1.710392 2.693532 12 1 0 -0.546806 1.816049 2.959330 13 1 0 0.408649 2.318515 1.143218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507000 0.000000 3 C 2.516697 1.401024 0.000000 4 H 2.684917 2.138575 1.087701 0.000000 5 H 3.488576 2.189234 1.088000 1.845808 0.000000 6 H 2.207416 1.085515 2.148453 3.076738 2.515004 7 H 1.090000 2.134066 3.020466 3.128297 3.849457 8 H 1.090000 2.134066 3.359582 3.643192 4.297524 9 H 1.090000 2.134066 2.638114 2.383330 3.710309 10 B 2.679379 1.756314 1.877407 2.447962 2.541303 11 H 3.470516 2.489423 1.785442 2.077671 2.191881 12 H 3.514921 2.388785 2.640985 3.449114 2.924573 13 H 2.617146 2.382193 2.674166 2.850850 3.546098 6 7 8 9 10 6 H 0.000000 7 H 2.571608 0.000000 8 H 2.525960 1.779963 0.000000 9 H 3.082765 1.779963 1.779963 0.000000 10 B 2.362842 3.638908 2.954621 2.781039 0.000000 11 H 3.181931 4.324962 3.982748 3.316937 1.234509 12 H 2.473674 4.407469 3.585196 3.847106 1.199001 13 H 3.148387 3.692369 2.685707 2.399638 1.198400 11 12 13 11 H 0.000000 12 H 1.933338 0.000000 13 H 1.920516 2.112730 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 -1.515765 0.094296 -0.155034 2 6 0 -0.192145 -0.170746 0.514913 3 6 0 0.795627 -0.901302 -0.158483 4 1 0 0.610107 -1.173697 -1.195053 5 1 0 1.550688 -1.486759 0.361967 6 1 0 -0.205794 -0.180409 1.600300 7 1 0 -2.209597 -0.713105 0.079060 8 1 0 -1.922724 1.039034 0.205458 9 1 0 -1.372339 0.148663 -1.234188 10 5 0 1.018181 0.960664 -0.067892 11 1 0 1.895808 0.387802 -0.720280 12 1 0 1.576555 1.387087 0.903698 13 1 0 0.460086 1.654571 -0.869880 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9995618 6.4445368 5.1976932 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 120.8283958648 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= 4.19D-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) = -144.532752076 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0102 ********************************************************************** 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 -- -10.24203 -10.20500 -10.18287 -6.70090 -0.82727 Alpha occ. eigenvalues -- -0.70714 -0.58709 -0.51580 -0.48828 -0.44174 Alpha occ. eigenvalues -- -0.41413 -0.38665 -0.36691 -0.32138 -0.30437 Alpha occ. eigenvalues -- -0.27536 Alpha virt. eigenvalues -- -0.00574 0.09427 0.11017 0.13093 0.14716 Alpha virt. eigenvalues -- 0.16763 0.17080 0.17742 0.20256 0.21936 Alpha virt. eigenvalues -- 0.23463 0.26610 0.31196 0.43856 0.45158 Alpha virt. eigenvalues -- 0.45736 0.50812 0.54170 0.55130 0.58713 Alpha virt. eigenvalues -- 0.62967 0.68679 0.72230 0.75857 0.81471 Alpha virt. eigenvalues -- 0.82408 0.87415 0.88212 0.89731 0.91708 Alpha virt. eigenvalues -- 0.93810 0.95983 0.97610 0.99305 1.06931 Alpha virt. eigenvalues -- 1.16150 1.17670 1.29368 1.39864 1.53699 Alpha virt. eigenvalues -- 1.59213 1.65088 1.70187 1.74989 1.80772 Alpha virt. eigenvalues -- 1.89669 1.94034 1.96434 2.05745 2.09412 Alpha virt. eigenvalues -- 2.17953 2.22154 2.27172 2.34231 2.45206 Alpha virt. eigenvalues -- 2.49332 2.69156 2.74310 3.58217 4.19826 Alpha virt. eigenvalues -- 4.24276 4.47539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035074 0.405915 -0.044169 -0.008176 0.003907 -0.042963 2 C 0.405915 4.881628 0.453877 -0.033277 -0.024486 0.387954 3 C -0.044169 0.453877 5.087543 0.372569 0.368096 -0.040320 4 H -0.008176 -0.033277 0.372569 0.522985 -0.031496 0.004312 5 H 0.003907 -0.024486 0.368096 -0.031496 0.511871 -0.005518 6 H -0.042963 0.387954 -0.040320 0.004312 -0.005518 0.548433 7 H 0.366742 -0.039039 -0.004338 0.000504 -0.000032 -0.001403 8 H 0.377885 -0.033228 0.005086 0.000160 -0.000155 -0.001495 9 H 0.379201 -0.035539 -0.007044 0.005930 0.000028 0.004597 10 B -0.022065 0.204660 0.107425 -0.013237 -0.005522 -0.016625 11 H 0.001960 -0.053721 0.059912 -0.013704 -0.010714 0.002034 12 H 0.000527 -0.004951 -0.023567 0.001192 -0.000787 -0.003751 13 H -0.006875 -0.010879 -0.023166 -0.000407 0.000817 0.000657 7 8 9 10 11 12 1 C 0.366742 0.377885 0.379201 -0.022065 0.001960 0.000527 2 C -0.039039 -0.033228 -0.035539 0.204660 -0.053721 -0.004951 3 C -0.004338 0.005086 -0.007044 0.107425 0.059912 -0.023567 4 H 0.000504 0.000160 0.005930 -0.013237 -0.013704 0.001192 5 H -0.000032 -0.000155 0.000028 -0.005522 -0.010714 -0.000787 6 H -0.001403 -0.001495 0.004597 -0.016625 0.002034 -0.003751 7 H 0.588105 -0.032923 -0.029628 0.005136 -0.000275 -0.000068 8 H -0.032923 0.551061 -0.025082 -0.007232 0.000142 0.000381 9 H -0.029628 -0.025082 0.554324 -0.002978 0.000737 -0.000035 10 B 0.005136 -0.007232 -0.002978 3.800629 0.294757 0.412696 11 H -0.000275 0.000142 0.000737 0.294757 0.708385 -0.010225 12 H -0.000068 0.000381 -0.000035 0.412696 -0.010225 0.650712 13 H 0.000776 0.000805 0.001316 0.420687 -0.014815 -0.010939 13 1 C -0.006875 2 C -0.010879 3 C -0.023166 4 H -0.000407 5 H 0.000817 6 H 0.000657 7 H 0.000776 8 H 0.000805 9 H 0.001316 10 B 0.420687 11 H -0.014815 12 H -0.010939 13 H 0.646183 Mulliken charges: 1 1 C -0.446963 2 C -0.098916 3 C -0.311904 4 H 0.192644 5 H 0.193991 6 H 0.164087 7 H 0.146444 8 H 0.164595 9 H 0.154172 10 B -0.178332 11 H 0.035527 12 H -0.011185 13 H -0.004159 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018248 2 C 0.065171 3 C 0.074731 10 B -0.158150 Electronic spatial extent (au): = 320.7616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8342 Y= -2.4920 Z= 0.0603 Tot= 2.6286 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8860 YY= -29.5316 ZZ= -27.1215 XY= -3.4900 XZ= -0.2882 YZ= 0.4620 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3730 YY= -1.0186 ZZ= 1.3916 XY= -3.4900 XZ= -0.2882 YZ= 0.4620 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.2112 YYY= -11.0158 ZZZ= 1.0583 XYY= -3.2182 XXY= -6.6796 XXZ= 0.7225 XZZ= -2.7593 YZZ= -4.1580 YYZ= 0.2622 XYZ= -0.5746 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -258.9900 YYYY= -141.1272 ZZZZ= -71.1536 XXXY= -14.1735 XXXZ= -1.0829 YYYX= -14.2673 YYYZ= 1.2590 ZZZX= 0.3320 ZZZY= 1.8854 XXYY= -63.7388 XXZZ= -55.8384 YYZZ= -36.3091 XXYZ= -1.1139 YYXZ= -0.0567 ZZXY= -4.4225 N-N= 1.208283958648D+02 E-N=-5.740773963375D+02 KE= 1.430751951572D+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 -0.002718936 -0.002329607 0.003581946 2 6 0.003192900 0.001121999 -0.001134989 3 6 -0.002573980 0.002656123 -0.006408539 4 1 0.000983473 -0.002061058 0.002541956 5 1 -0.001362505 0.006090628 0.000529245 6 1 0.000551807 0.000349975 0.002859239 7 1 -0.000755330 -0.004017698 -0.005526691 8 1 -0.000541227 0.000588091 -0.005088437 9 1 0.000312937 0.000459513 -0.004643938 10 5 0.000965052 -0.002485073 0.009294536 11 1 0.001481377 0.000854000 0.004065335 12 1 0.000299425 0.000319001 -0.000623448 13 1 0.000165008 -0.001545893 0.000553784 ------------------------------------------------------------------- Cartesian Forces: Max 0.009294536 RMS 0.003057422 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011676924 RMS 0.003232297 Search for a saddle point. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00673 0.01520 0.02693 0.04020 0.04485 Eigenvalues --- 0.04618 0.05794 0.06004 0.06004 0.07139 Eigenvalues --- 0.08286 0.08757 0.10367 0.12183 0.12831 Eigenvalues --- 0.13363 0.14872 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18643 0.21545 0.24738 0.24782 Eigenvalues --- 0.31654 0.34813 0.34813 0.34813 0.35045 Eigenvalues --- 0.35080 0.35336 0.40553 Eigenvectors required to have negative eigenvalues: D5 D8 D2 D9 D6 1 0.33333 0.33333 0.33333 0.33333 0.33333 D7 D4 D3 D1 D18 1 0.33333 0.33333 0.33333 0.33333 0.00000 RFO step: Lambda0=6.768547863D-03 Lambda=-3.79906707D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04824400 RMS(Int)= 0.00102272 Iteration 2 RMS(Cart)= 0.00102087 RMS(Int)= 0.00025318 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00025318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84782 0.01168 0.00000 0.03645 0.03645 2.88427 R2 2.05980 0.00563 0.00000 0.01600 0.01600 2.07580 R3 2.05980 0.00242 0.00000 0.00686 0.00686 2.06666 R4 2.05980 0.00202 0.00000 0.00574 0.00574 2.06554 R5 2.64755 0.00164 0.00000 0.00220 0.00258 2.65014 R6 2.05133 0.00066 0.00000 0.00184 0.00184 2.05317 R7 3.31895 0.00548 0.00000 0.03063 0.03085 3.34980 R8 2.05546 -0.00071 0.00000 -0.00199 -0.00199 2.05346 R9 2.05602 -0.00201 0.00000 -0.00566 -0.00566 2.05036 R10 3.54778 -0.00617 0.00000 -0.04161 -0.04203 3.50575 R11 3.37400 0.00027 0.00000 0.00527 0.00526 3.37926 R12 2.33288 0.00123 0.00000 0.00392 0.00381 2.33669 R13 2.26578 -0.00060 0.00000 -0.00237 -0.00237 2.26341 R14 2.26465 -0.00132 0.00000 -0.00526 -0.00526 2.25938 A1 1.91063 0.00380 0.00000 0.02335 0.02300 1.93364 A2 1.91063 0.00480 0.00000 0.02842 0.02807 1.93871 A3 1.91063 0.00441 0.00000 0.02761 0.02722 1.93785 A4 1.91063 -0.00448 0.00000 -0.02869 -0.02898 1.88165 A5 1.91063 -0.00388 0.00000 -0.02197 -0.02234 1.88829 A6 1.91063 -0.00465 0.00000 -0.02872 -0.02910 1.88154 A7 2.09125 0.00583 0.00000 0.02798 0.02767 2.11892 A8 2.02086 -0.00251 0.00000 -0.00557 -0.00526 2.01561 A9 1.92245 0.00875 0.00000 0.05364 0.05321 1.97566 A10 2.07694 -0.00334 0.00000 -0.02695 -0.02705 2.04989 A11 1.92431 -0.00381 0.00000 -0.01977 -0.02038 1.90392 A12 2.05826 0.00028 0.00000 0.01900 0.01888 2.07714 A13 2.14118 -0.00016 0.00000 -0.00778 -0.00785 2.13333 A14 1.78154 0.00470 0.00000 0.02944 0.02960 1.81114 A15 2.02581 -0.00016 0.00000 -0.00849 -0.00848 2.01733 A16 1.89081 0.00413 0.00000 0.02071 0.02014 1.91095 A17 1.55685 0.00094 0.00000 0.00517 0.00471 1.56156 A18 2.01344 -0.00684 0.00000 -0.04025 -0.04021 1.97322 A19 1.68243 -0.00555 0.00000 -0.04192 -0.04193 1.64050 A20 1.94587 0.00283 0.00000 0.01991 0.01998 1.96584 A21 1.85578 0.00060 0.00000 -0.00043 -0.00072 1.85506 A22 1.84850 -0.00163 0.00000 -0.00991 -0.00962 1.83888 A23 2.03424 -0.00129 0.00000 0.00464 0.00495 2.03919 A24 2.07918 0.00106 0.00000 -0.00512 -0.00545 2.07374 A25 1.83609 0.00012 0.00000 -0.00205 -0.00213 1.83395 A26 1.81946 -0.00159 0.00000 -0.00245 -0.00245 1.81701 A27 2.15704 0.00017 0.00000 -0.00120 -0.00125 2.15579 D1 1.57080 -0.00025 0.00000 -0.06034 -0.06066 1.51014 D2 -1.11412 0.00077 0.00000 -0.04248 -0.04245 -1.15657 D3 2.97115 0.00046 0.00000 -0.05717 -0.05682 2.91433 D4 -2.61799 -0.00047 0.00000 -0.06378 -0.06414 -2.68214 D5 0.98027 0.00055 0.00000 -0.04592 -0.04593 0.93434 D6 -1.21764 0.00024 0.00000 -0.06061 -0.06030 -1.27794 D7 -0.52360 -0.00052 0.00000 -0.06464 -0.06497 -0.58857 D8 3.07467 0.00049 0.00000 -0.04678 -0.04676 3.02791 D9 0.87676 0.00018 0.00000 -0.06146 -0.06113 0.81563 D10 0.10472 0.00009 0.00000 0.01552 0.01519 0.11991 D11 -2.66338 0.00025 0.00000 0.00857 0.00870 -2.65468 D12 1.77293 0.00386 0.00000 0.04290 0.04314 1.81607 D13 2.77509 -0.00064 0.00000 0.00324 0.00265 2.77774 D14 0.00699 -0.00048 0.00000 -0.00371 -0.00384 0.00315 D15 -1.83988 0.00313 0.00000 0.03062 0.03060 -1.80928 D16 -1.97668 0.00079 0.00000 -0.01304 -0.01318 -1.98986 D17 2.31439 -0.00110 0.00000 -0.02028 -0.02030 2.29409 D18 -0.00822 -0.00062 0.00000 -0.01189 -0.01196 -0.02018 D19 2.05503 0.00028 0.00000 -0.03187 -0.03176 2.02327 D20 0.06292 -0.00161 0.00000 -0.03911 -0.03888 0.02403 D21 -2.25969 -0.00113 0.00000 -0.03072 -0.03054 -2.29023 D22 -2.80022 0.00184 0.00000 0.01296 0.01303 -2.78720 D23 0.50593 0.00220 0.00000 0.02383 0.02395 0.52988 D24 -0.49596 -0.00049 0.00000 -0.01476 -0.01482 -0.51078 D25 2.81020 -0.00013 0.00000 -0.00390 -0.00391 2.80629 Item Value Threshold Converged? Maximum Force 0.011677 0.000450 NO RMS Force 0.003232 0.000300 NO Maximum Displacement 0.161877 0.001800 NO RMS Displacement 0.048131 0.001200 NO Predicted change in Energy=-1.776548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017438 -0.021056 -0.032120 2 6 0 0.003247 0.015162 1.493600 3 6 0 1.209869 0.015396 2.208279 4 1 0 2.145523 0.102982 1.662678 5 1 0 1.288542 -0.391314 3.211090 6 1 0 -0.868759 -0.409549 1.983181 7 1 0 0.025200 -1.055862 -0.398160 8 1 0 -0.930893 0.435036 -0.424051 9 1 0 0.833558 0.523695 -0.448995 10 5 0 0.305300 1.634021 2.149574 11 1 0 1.384808 1.711345 2.747631 12 1 0 -0.529550 1.817641 2.988563 13 1 0 0.449323 2.340421 1.195766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526290 0.000000 3 C 2.554799 1.402392 0.000000 4 H 2.750659 2.150732 1.086647 0.000000 5 H 3.515834 2.183341 1.085003 1.837478 0.000000 6 H 2.221961 1.086492 2.133528 3.074298 2.482346 7 H 1.098466 2.174012 3.056887 3.175806 3.881281 8 H 1.093632 2.174005 3.418790 3.732162 4.338548 9 H 1.093037 2.172946 2.731498 2.521391 3.800062 10 B 2.757395 1.772637 1.855165 2.442861 2.489088 11 H 3.562937 2.521576 1.788225 2.083901 2.155281 12 H 3.573177 2.401608 2.623454 3.442970 2.869574 13 H 2.702248 2.386319 2.647519 2.846267 3.496884 6 7 8 9 10 6 H 0.000000 7 H 2.624436 0.000000 8 H 2.551853 1.771316 0.000000 9 H 3.111962 1.775113 1.766852 0.000000 10 B 2.362685 3.715491 3.096657 2.874794 0.000000 11 H 3.187655 4.404767 4.129286 3.454390 1.236523 12 H 2.467029 4.476009 3.703864 3.917801 1.197745 13 H 3.149555 3.775609 2.856448 2.480599 1.195614 11 12 13 11 H 0.000000 12 H 1.932385 0.000000 13 H 1.918112 2.108462 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 -1.555249 0.104247 -0.148547 2 6 0 -0.199566 -0.157735 0.501877 3 6 0 0.795251 -0.896808 -0.154486 4 1 0 0.636467 -1.192742 -1.187932 5 1 0 1.545163 -1.465177 0.385719 6 1 0 -0.196472 -0.168060 1.588315 7 1 0 -2.249775 -0.723082 0.050925 8 1 0 -2.007139 1.021353 0.239710 9 1 0 -1.456209 0.213034 -1.231638 10 5 0 1.072693 0.935595 -0.071036 11 1 0 1.955368 0.347124 -0.706312 12 1 0 1.620623 1.355502 0.907762 13 1 0 0.545895 1.635848 -0.884437 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3096228 6.1503199 5.0364028 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 119.9699643080 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= 4.62D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509688/Gau-21368.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999983 0.000634 0.000369 0.005842 Ang= 0.67 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) = -144.534859690 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0107 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 -0.000759587 -0.001462052 0.004792769 2 6 0.003408074 -0.000617837 -0.006772045 3 6 -0.001614805 0.001349160 -0.007436483 4 1 0.000817923 -0.001544540 0.000929212 5 1 -0.001279010 0.003034979 0.001337180 6 1 0.000083698 0.001014065 0.001019973 7 1 -0.000464888 -0.000156126 0.000520976 8 1 -0.000245201 0.000595984 0.000088123 9 1 0.000650087 0.000028600 -0.000200714 10 5 0.000200188 -0.001856180 0.005642081 11 1 -0.000308713 0.000138833 0.001558363 12 1 -0.000380703 0.000052814 -0.000584459 13 1 -0.000107061 -0.000577699 -0.000894976 ------------------------------------------------------------------- Cartesian Forces: Max 0.007436483 RMS 0.002280329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005164551 RMS 0.001189051 Search for a saddle point. Step number 2 out of a maximum of 76 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 --- 0.00321 0.01531 0.02755 0.03912 0.04448 Eigenvalues --- 0.04618 0.05750 0.05999 0.06003 0.07061 Eigenvalues --- 0.08289 0.08710 0.10365 0.11245 0.12356 Eigenvalues --- 0.12992 0.14874 0.15966 0.15995 0.15996 Eigenvalues --- 0.16282 0.17851 0.21543 0.24738 0.24788 Eigenvalues --- 0.32065 0.34792 0.34813 0.34833 0.35047 Eigenvalues --- 0.35081 0.35336 0.40544 Eigenvectors required to have negative eigenvalues: D5 D8 D2 D4 D7 1 0.35221 0.34772 0.34465 0.32254 0.31806 D1 D6 D9 D3 D15 1 0.31498 0.30914 0.30465 0.30158 -0.08163 RFO step: Lambda0=3.571682505D-03 Lambda=-7.64110832D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02002174 RMS(Int)= 0.00031909 Iteration 2 RMS(Cart)= 0.00032859 RMS(Int)= 0.00004045 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88427 -0.00516 0.00000 -0.01311 -0.01311 2.87116 R2 2.07580 -0.00004 0.00000 0.00031 0.00031 2.07611 R3 2.06666 0.00042 0.00000 0.00123 0.00123 2.06790 R4 2.06554 0.00060 0.00000 0.00164 0.00164 2.06718 R5 2.65014 -0.00203 0.00000 -0.00490 -0.00484 2.64530 R6 2.05317 -0.00000 0.00000 0.00004 0.00004 2.05321 R7 3.34980 0.00068 0.00000 0.00382 0.00382 3.35362 R8 2.05346 0.00011 0.00000 0.00023 0.00023 2.05369 R9 2.05036 0.00001 0.00000 -0.00013 -0.00013 2.05023 R10 3.50575 -0.00238 0.00000 -0.01428 -0.01433 3.49142 R11 3.37926 0.00036 0.00000 0.00537 0.00538 3.38463 R12 2.33669 -0.00019 0.00000 -0.00105 -0.00106 2.33563 R13 2.26341 -0.00014 0.00000 -0.00056 -0.00056 2.26285 R14 2.25938 0.00036 0.00000 0.00106 0.00106 2.26044 A1 1.93364 -0.00071 0.00000 -0.00263 -0.00263 1.93100 A2 1.93871 -0.00028 0.00000 -0.00020 -0.00020 1.93850 A3 1.93785 0.00018 0.00000 0.00294 0.00295 1.94080 A4 1.88165 0.00041 0.00000 -0.00039 -0.00039 1.88126 A5 1.88829 0.00033 0.00000 0.00103 0.00104 1.88933 A6 1.88154 0.00011 0.00000 -0.00077 -0.00077 1.88076 A7 2.11892 0.00105 0.00000 0.00816 0.00811 2.12703 A8 2.01561 -0.00032 0.00000 0.00103 0.00111 2.01672 A9 1.97566 0.00267 0.00000 0.01768 0.01765 1.99331 A10 2.04989 -0.00069 0.00000 -0.00938 -0.00942 2.04047 A11 1.90392 -0.00200 0.00000 -0.01324 -0.01330 1.89062 A12 2.07714 0.00083 0.00000 0.01360 0.01358 2.09072 A13 2.13333 -0.00086 0.00000 -0.00828 -0.00835 2.12498 A14 1.81114 0.00139 0.00000 0.00744 0.00740 1.81854 A15 2.01733 0.00012 0.00000 -0.00217 -0.00217 2.01516 A16 1.91095 0.00211 0.00000 0.00991 0.00982 1.92076 A17 1.56156 0.00101 0.00000 0.00745 0.00733 1.56889 A18 1.97322 -0.00333 0.00000 -0.02074 -0.02077 1.95245 A19 1.64050 -0.00260 0.00000 -0.02334 -0.02336 1.61714 A20 1.96584 0.00059 0.00000 0.00788 0.00787 1.97371 A21 1.85506 0.00008 0.00000 -0.00596 -0.00598 1.84908 A22 1.83888 -0.00068 0.00000 -0.00576 -0.00575 1.83313 A23 2.03919 0.00005 0.00000 0.00767 0.00768 2.04687 A24 2.07374 -0.00038 0.00000 -0.00901 -0.00908 2.06466 A25 1.83395 0.00041 0.00000 0.00327 0.00326 1.83722 A26 1.81701 -0.00046 0.00000 0.00366 0.00368 1.82069 A27 2.15579 0.00016 0.00000 -0.00135 -0.00142 2.15437 D1 1.51014 0.00002 0.00000 0.04031 0.04027 1.55041 D2 -1.15657 0.00015 0.00000 0.04340 0.04341 -1.11316 D3 2.91433 0.00082 0.00000 0.04512 0.04515 2.95948 D4 -2.68214 -0.00012 0.00000 0.03795 0.03792 -2.64422 D5 0.93434 0.00001 0.00000 0.04104 0.04105 0.97539 D6 -1.27794 0.00068 0.00000 0.04276 0.04279 -1.23515 D7 -0.58857 -0.00004 0.00000 0.03881 0.03877 -0.54980 D8 3.02791 0.00008 0.00000 0.04190 0.04191 3.06982 D9 0.81563 0.00076 0.00000 0.04362 0.04364 0.85927 D10 0.11991 -0.00029 0.00000 0.00653 0.00645 0.12636 D11 -2.65468 -0.00063 0.00000 -0.00321 -0.00316 -2.65784 D12 1.81607 0.00199 0.00000 0.02407 0.02410 1.84017 D13 2.77774 -0.00031 0.00000 0.00619 0.00608 2.78382 D14 0.00315 -0.00065 0.00000 -0.00355 -0.00353 -0.00038 D15 -1.80928 0.00197 0.00000 0.02373 0.02373 -1.78555 D16 -1.98986 0.00040 0.00000 -0.01590 -0.01594 -2.00580 D17 2.29409 -0.00044 0.00000 -0.02032 -0.02032 2.27377 D18 -0.02018 -0.00024 0.00000 -0.01111 -0.01115 -0.03133 D19 2.02327 0.00036 0.00000 -0.02040 -0.02037 2.00290 D20 0.02403 -0.00048 0.00000 -0.02482 -0.02475 -0.00071 D21 -2.29023 -0.00028 0.00000 -0.01561 -0.01558 -2.30581 D22 -2.78720 0.00021 0.00000 -0.00413 -0.00412 -2.79132 D23 0.52988 0.00127 0.00000 0.01210 0.01211 0.54199 D24 -0.51078 -0.00056 0.00000 -0.01573 -0.01578 -0.52656 D25 2.80629 0.00049 0.00000 0.00049 0.00046 2.80675 Item Value Threshold Converged? Maximum Force 0.005165 0.000450 NO RMS Force 0.001189 0.000300 NO Maximum Displacement 0.081692 0.001800 NO RMS Displacement 0.020004 0.001200 NO Predicted change in Energy=-2.493360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019546 -0.026474 -0.035377 2 6 0 0.011993 0.017302 1.483015 3 6 0 1.215811 0.024708 2.197367 4 1 0 2.158826 0.117704 1.665261 5 1 0 1.285361 -0.376121 3.203139 6 1 0 -0.853424 -0.409755 1.982198 7 1 0 -0.018030 -1.065288 -0.392936 8 1 0 -0.919476 0.459642 -0.424317 9 1 0 0.847488 0.484613 -0.463948 10 5 0 0.305370 1.631925 2.158541 11 1 0 1.376296 1.714146 2.770059 12 1 0 -0.543774 1.801749 2.985581 13 1 0 0.451834 2.343767 1.208455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519350 0.000000 3 C 2.552228 1.399833 0.000000 4 H 2.767356 2.156894 1.086768 0.000000 5 H 3.508991 2.176023 1.084933 1.836267 0.000000 6 H 2.216498 1.086512 2.125273 3.074462 2.462971 7 H 1.098628 2.166124 3.069221 3.220923 3.886583 8 H 1.094284 2.168228 3.409082 3.736202 4.326459 9 H 1.093906 2.169584 2.725760 2.527402 3.792113 10 B 2.769320 1.774658 1.847581 2.443664 2.466539 11 H 3.584495 2.529246 1.791070 2.093218 2.136597 12 H 3.569790 2.398089 2.622078 3.447217 2.852399 13 H 2.717969 2.383543 2.634319 2.842156 3.474381 6 7 8 9 10 6 H 0.000000 7 H 2.601704 0.000000 8 H 2.559596 1.771723 0.000000 9 H 3.110727 1.776613 1.767584 0.000000 10 B 2.354221 3.726872 3.089603 2.913359 0.000000 11 H 3.178575 4.435531 4.128969 3.500027 1.235960 12 H 2.448145 4.462139 3.683722 3.945847 1.197448 13 H 3.143924 3.795639 2.845410 2.531783 1.196175 11 12 13 11 H 0.000000 12 H 1.934113 0.000000 13 H 1.920848 2.107890 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 -1.558367 0.107051 -0.148168 2 6 0 -0.205696 -0.149861 0.494250 3 6 0 0.788288 -0.896480 -0.149245 4 1 0 0.646305 -1.209117 -1.180343 5 1 0 1.536113 -1.451269 0.407573 6 1 0 -0.195504 -0.150703 1.580713 7 1 0 -2.264243 -0.697191 0.100668 8 1 0 -1.988227 1.049867 0.203650 9 1 0 -1.474511 0.164437 -1.237344 10 5 0 1.086266 0.925402 -0.075011 11 1 0 1.978262 0.328830 -0.688235 12 1 0 1.614205 1.355448 0.909987 13 1 0 0.570919 1.618434 -0.902633 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4377515 6.1241634 5.0287386 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 120.0637719719 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= 4.62D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509688/Gau-21368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006040 0.000846 0.002666 Ang= 0.76 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) = -144.535355184 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0106 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 -0.001115698 0.000035353 0.001930391 2 6 0.002667015 -0.001862044 -0.003534389 3 6 -0.000354203 0.000102255 -0.003976595 4 1 0.000245469 -0.001159080 0.000325527 5 1 -0.000744937 0.001913654 0.000970577 6 1 -0.000259653 0.000842231 0.000461586 7 1 -0.000197528 0.000080041 0.000465363 8 1 0.000037192 0.000241934 -0.000088799 9 1 0.000342915 -0.000147990 -0.000009370 10 5 0.000686286 -0.000212727 0.003720386 11 1 -0.000698433 0.000565083 0.000847542 12 1 -0.000309568 -0.000016746 -0.000383865 13 1 -0.000298856 -0.000381964 -0.000728354 ------------------------------------------------------------------- Cartesian Forces: Max 0.003976595 RMS 0.001330257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002282705 RMS 0.000639349 Search for a saddle point. Step number 3 out of a maximum of 76 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 --- 0.00009 0.01656 0.02733 0.03534 0.04293 Eigenvalues --- 0.04621 0.05599 0.05998 0.06007 0.07038 Eigenvalues --- 0.08134 0.08415 0.09514 0.10504 0.12346 Eigenvalues --- 0.12967 0.14870 0.15947 0.15987 0.15995 Eigenvalues --- 0.16338 0.17440 0.21522 0.24737 0.24786 Eigenvalues --- 0.31847 0.34791 0.34813 0.34837 0.35047 Eigenvalues --- 0.35081 0.35336 0.40493 Eigenvectors required to have negative eigenvalues: D7 D4 D9 D8 D6 1 0.34053 0.33620 0.33618 0.33351 0.33185 D1 D5 D3 D2 R1 1 0.33143 0.32918 0.32708 0.32442 0.02539 RFO step: Lambda0=3.487958334D-04 Lambda=-4.72123763D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02049119 RMS(Int)= 0.00033832 Iteration 2 RMS(Cart)= 0.00034701 RMS(Int)= 0.00009200 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87116 -0.00228 0.00000 -0.01913 -0.01913 2.85202 R2 2.07611 -0.00023 0.00000 -0.00065 -0.00065 2.07546 R3 2.06790 0.00011 0.00000 0.00131 0.00131 2.06920 R4 2.06718 0.00021 0.00000 0.00198 0.00198 2.06916 R5 2.64530 -0.00086 0.00000 -0.00700 -0.00690 2.63840 R6 2.05321 0.00009 0.00000 0.00035 0.00035 2.05356 R7 3.35362 0.00072 0.00000 0.00799 0.00800 3.36161 R8 2.05369 -0.00005 0.00000 -0.00000 -0.00000 2.05369 R9 2.05023 0.00014 0.00000 0.00045 0.00045 2.05068 R10 3.49142 -0.00091 0.00000 -0.01627 -0.01633 3.47509 R11 3.38463 0.00073 0.00000 0.01959 0.01958 3.40421 R12 2.33563 -0.00059 0.00000 -0.00449 -0.00451 2.33112 R13 2.26285 -0.00005 0.00000 -0.00067 -0.00067 2.26218 R14 2.26044 0.00031 0.00000 0.00246 0.00246 2.26290 A1 1.93100 -0.00062 0.00000 -0.00777 -0.00777 1.92324 A2 1.93850 0.00021 0.00000 0.00197 0.00196 1.94046 A3 1.94080 -0.00002 0.00000 0.00214 0.00213 1.94293 A4 1.88126 0.00020 0.00000 0.00115 0.00115 1.88242 A5 1.88933 0.00024 0.00000 0.00179 0.00179 1.89112 A6 1.88076 0.00002 0.00000 0.00091 0.00091 1.88167 A7 2.12703 0.00078 0.00000 0.01554 0.01539 2.14242 A8 2.01672 -0.00020 0.00000 -0.00071 -0.00060 2.01612 A9 1.99331 0.00132 0.00000 0.01862 0.01857 2.01188 A10 2.04047 -0.00043 0.00000 -0.00700 -0.00718 2.03330 A11 1.89062 -0.00119 0.00000 -0.02663 -0.02666 1.86396 A12 2.09072 0.00019 0.00000 0.01664 0.01658 2.10730 A13 2.12498 -0.00029 0.00000 -0.01033 -0.01050 2.11449 A14 1.81854 0.00051 0.00000 0.00771 0.00765 1.82619 A15 2.01516 0.00016 0.00000 -0.00149 -0.00145 2.01372 A16 1.92076 0.00116 0.00000 0.01753 0.01736 1.93812 A17 1.56889 0.00078 0.00000 0.01373 0.01353 1.58241 A18 1.95245 -0.00192 0.00000 -0.03530 -0.03538 1.91707 A19 1.61714 -0.00144 0.00000 -0.03535 -0.03541 1.58173 A20 1.97371 0.00048 0.00000 0.01442 0.01447 1.98818 A21 1.84908 0.00008 0.00000 -0.00963 -0.00972 1.83937 A22 1.83313 -0.00061 0.00000 -0.01450 -0.01453 1.81860 A23 2.04687 -0.00003 0.00000 0.00906 0.00901 2.05588 A24 2.06466 -0.00022 0.00000 -0.01161 -0.01183 2.05283 A25 1.83722 0.00014 0.00000 0.00766 0.00763 1.84485 A26 1.82069 -0.00008 0.00000 0.00881 0.00887 1.82955 A27 2.15437 0.00008 0.00000 -0.00382 -0.00412 2.15025 D1 1.55041 0.00003 0.00000 -0.03591 -0.03597 1.51444 D2 -1.11316 -0.00017 0.00000 -0.05137 -0.05139 -1.16455 D3 2.95948 0.00051 0.00000 -0.02975 -0.02967 2.92981 D4 -2.64422 0.00001 0.00000 -0.03829 -0.03835 -2.68257 D5 0.97539 -0.00019 0.00000 -0.05375 -0.05377 0.92163 D6 -1.23515 0.00048 0.00000 -0.03213 -0.03205 -1.26720 D7 -0.54980 0.00016 0.00000 -0.03438 -0.03445 -0.58425 D8 3.06982 -0.00004 0.00000 -0.04985 -0.04986 3.01995 D9 0.85927 0.00063 0.00000 -0.02823 -0.02815 0.83112 D10 0.12636 -0.00048 0.00000 -0.00429 -0.00442 0.12194 D11 -2.65784 -0.00071 0.00000 -0.02002 -0.01989 -2.67774 D12 1.84017 0.00084 0.00000 0.02257 0.02261 1.86279 D13 2.78382 -0.00021 0.00000 0.01310 0.01290 2.79672 D14 -0.00038 -0.00044 0.00000 -0.00263 -0.00257 -0.00295 D15 -1.78555 0.00111 0.00000 0.03996 0.03994 -1.74562 D16 -2.00580 0.00006 0.00000 -0.02261 -0.02266 -2.02847 D17 2.27377 -0.00040 0.00000 -0.03340 -0.03335 2.24043 D18 -0.03133 -0.00017 0.00000 -0.01371 -0.01382 -0.04515 D19 2.00290 0.00030 0.00000 -0.01364 -0.01357 1.98932 D20 -0.00071 -0.00016 0.00000 -0.02443 -0.02426 -0.02497 D21 -2.30581 0.00007 0.00000 -0.00475 -0.00473 -2.31054 D22 -2.79132 -0.00006 0.00000 -0.01044 -0.01039 -2.80171 D23 0.54199 0.00080 0.00000 0.02485 0.02489 0.56689 D24 -0.52656 -0.00045 0.00000 -0.02653 -0.02662 -0.55318 D25 2.80675 0.00041 0.00000 0.00877 0.00866 2.81541 Item Value Threshold Converged? Maximum Force 0.002283 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.059722 0.001800 NO RMS Displacement 0.020481 0.001200 NO Predicted change in Energy=-2.031607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026390 -0.027449 -0.039041 2 6 0 0.020765 0.021034 1.468668 3 6 0 1.217849 0.024612 2.187206 4 1 0 2.172912 0.105693 1.675014 5 1 0 1.265025 -0.358813 3.201287 6 1 0 -0.848965 -0.385852 1.977519 7 1 0 0.002695 -1.069099 -0.385953 8 1 0 -0.945982 0.428039 -0.420946 9 1 0 0.820798 0.507002 -0.481256 10 5 0 0.319757 1.629217 2.167808 11 1 0 1.377681 1.712221 2.796788 12 1 0 -0.550089 1.791819 2.974013 13 1 0 0.472674 2.339494 1.215930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509225 0.000000 3 C 2.550886 1.396181 0.000000 4 H 2.791530 2.163674 1.086766 0.000000 5 H 3.503895 2.166665 1.085173 1.835629 0.000000 6 H 2.207169 1.086699 2.117586 3.076502 2.442804 7 H 1.098284 2.151356 3.048598 3.215208 3.868626 8 H 1.094975 2.161225 3.412825 3.771532 4.316046 9 H 1.094951 2.162966 2.740628 2.576579 3.808949 10 B 2.781104 1.778889 1.838940 2.449113 2.431845 11 H 3.611065 2.542684 1.801433 2.114640 2.113172 12 H 3.558439 2.393244 2.620627 3.456176 2.823386 13 H 2.725149 2.375575 2.618653 2.844545 3.442430 6 7 8 9 10 6 H 0.000000 7 H 2.603487 0.000000 8 H 2.534652 1.772748 0.000000 9 H 3.103364 1.778333 1.769572 0.000000 10 B 2.337226 3.728690 3.121950 2.920265 0.000000 11 H 3.167186 4.444790 4.171611 3.536699 1.233575 12 H 2.413416 4.447447 3.679996 3.933061 1.197095 13 H 3.123181 3.795446 2.888877 2.521836 1.197476 11 12 13 11 H 0.000000 12 H 1.937535 0.000000 13 H 1.926556 2.106382 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 -1.561498 0.108472 -0.147479 2 6 0 -0.213799 -0.143974 0.483187 3 6 0 0.783367 -0.895812 -0.141089 4 1 0 0.662138 -1.237439 -1.165616 5 1 0 1.536461 -1.420291 0.438023 6 1 0 -0.193001 -0.117869 1.569373 7 1 0 -2.250959 -0.712834 0.089857 8 1 0 -2.005038 1.037527 0.225483 9 1 0 -1.482657 0.188594 -1.236645 10 5 0 1.099337 0.914805 -0.081709 11 1 0 2.005672 0.317954 -0.668251 12 1 0 1.595851 1.362512 0.911302 13 1 0 0.586435 1.595703 -0.922696 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5948970 6.1000822 5.0201868 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 120.2054704615 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= 4.63D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509688/Gau-21368.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999990 0.004154 0.001419 0.000807 Ang= 0.51 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) = -144.535518346 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0104 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 -0.000076546 0.001083976 -0.002228215 2 6 0.000494741 -0.002752814 0.001869495 3 6 0.000241768 -0.001764280 0.000108235 4 1 -0.000311006 -0.000227299 -0.000314278 5 1 -0.000024783 0.000111047 0.000033580 6 1 -0.000095306 -0.000022647 -0.000073597 7 1 -0.000360293 0.000040456 -0.000314747 8 1 0.000482983 0.000143543 -0.000025510 9 1 -0.000157476 -0.000702914 -0.000044989 10 5 0.001333181 0.002704100 0.000972630 11 1 -0.000810537 0.001511525 0.000044746 12 1 -0.000137906 -0.000114883 0.000002971 13 1 -0.000578820 -0.000009809 -0.000030320 ------------------------------------------------------------------- Cartesian Forces: Max 0.002752814 RMS 0.000951060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002595918 RMS 0.000506286 Search for a saddle point. Step number 4 out of a maximum of 76 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 --- 0.00186 0.01385 0.02596 0.03270 0.04342 Eigenvalues --- 0.04619 0.05595 0.05998 0.06008 0.07168 Eigenvalues --- 0.07944 0.08528 0.09851 0.10556 0.12419 Eigenvalues --- 0.12964 0.14947 0.15949 0.15978 0.15997 Eigenvalues --- 0.16290 0.17359 0.21561 0.24738 0.24785 Eigenvalues --- 0.31907 0.34804 0.34813 0.34830 0.35046 Eigenvalues --- 0.35081 0.35336 0.40471 Eigenvectors required to have negative eigenvalues: D9 D8 D7 D6 D5 1 0.33718 0.33518 0.33513 0.33109 0.32910 D4 D3 D2 D1 D16 1 0.32904 0.32720 0.32520 0.32515 -0.05185 RFO step: Lambda0=2.109418691D-03 Lambda=-1.44110426D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00863269 RMS(Int)= 0.00005719 Iteration 2 RMS(Cart)= 0.00005668 RMS(Int)= 0.00001949 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85202 0.00260 0.00000 0.00751 0.00751 2.85953 R2 2.07546 0.00005 0.00000 0.00025 0.00025 2.07570 R3 2.06920 -0.00034 0.00000 -0.00098 -0.00098 2.06822 R4 2.06916 -0.00045 0.00000 -0.00130 -0.00130 2.06786 R5 2.63840 -0.00015 0.00000 -0.00215 -0.00216 2.63624 R6 2.05356 0.00005 0.00000 0.00016 0.00016 2.05373 R7 3.36161 0.00163 0.00000 0.01631 0.01630 3.37791 R8 2.05369 -0.00014 0.00000 -0.00044 -0.00044 2.05325 R9 2.05068 -0.00001 0.00000 -0.00008 -0.00008 2.05060 R10 3.47509 0.00102 0.00000 0.00793 0.00796 3.48305 R11 3.40421 0.00160 0.00000 0.03125 0.03124 3.43545 R12 2.33112 -0.00097 0.00000 -0.00511 -0.00510 2.32602 R13 2.26218 0.00009 0.00000 0.00033 0.00033 2.26251 R14 2.26290 -0.00006 0.00000 -0.00007 -0.00007 2.26283 A1 1.92324 0.00037 0.00000 0.00205 0.00205 1.92529 A2 1.94046 0.00008 0.00000 0.00015 0.00015 1.94061 A3 1.94293 0.00026 0.00000 0.00274 0.00274 1.94568 A4 1.88242 -0.00024 0.00000 -0.00197 -0.00197 1.88045 A5 1.89112 -0.00035 0.00000 -0.00240 -0.00240 1.88872 A6 1.88167 -0.00016 0.00000 -0.00084 -0.00084 1.88083 A7 2.14242 0.00018 0.00000 0.00419 0.00417 2.14660 A8 2.01612 0.00006 0.00000 0.00046 0.00040 2.01652 A9 2.01188 -0.00018 0.00000 -0.00192 -0.00192 2.00996 A10 2.03330 -0.00011 0.00000 0.00121 0.00118 2.03447 A11 1.86396 -0.00007 0.00000 -0.00830 -0.00829 1.85566 A12 2.10730 -0.00044 0.00000 -0.00074 -0.00074 2.10655 A13 2.11449 0.00020 0.00000 0.00049 0.00050 2.11499 A14 1.82619 -0.00018 0.00000 -0.00084 -0.00085 1.82534 A15 2.01372 0.00019 0.00000 0.00070 0.00070 2.01441 A16 1.93812 -0.00021 0.00000 0.00174 0.00175 1.93986 A17 1.58241 0.00024 0.00000 0.00461 0.00462 1.58703 A18 1.91707 -0.00009 0.00000 -0.00718 -0.00718 1.90989 A19 1.58173 0.00013 0.00000 -0.00501 -0.00502 1.57671 A20 1.98818 0.00014 0.00000 0.00852 0.00853 1.99671 A21 1.83937 0.00007 0.00000 -0.00494 -0.00496 1.83441 A22 1.81860 -0.00004 0.00000 -0.00623 -0.00623 1.81237 A23 2.05588 -0.00018 0.00000 -0.00058 -0.00064 2.05525 A24 2.05283 0.00022 0.00000 0.00080 0.00073 2.05356 A25 1.84485 -0.00017 0.00000 0.00283 0.00283 1.84768 A26 1.82955 0.00018 0.00000 0.00604 0.00603 1.83559 A27 2.15025 -0.00014 0.00000 -0.00486 -0.00496 2.14529 D1 1.51444 0.00037 0.00000 -0.01413 -0.01412 1.50032 D2 -1.16455 0.00009 0.00000 -0.02831 -0.02831 -1.19285 D3 2.92981 0.00030 0.00000 -0.01502 -0.01503 2.91478 D4 -2.68257 0.00036 0.00000 -0.01516 -0.01515 -2.69772 D5 0.92163 0.00008 0.00000 -0.02933 -0.02934 0.89229 D6 -1.26720 0.00029 0.00000 -0.01605 -0.01606 -1.28326 D7 -0.58425 0.00039 0.00000 -0.01427 -0.01426 -0.59851 D8 3.01995 0.00011 0.00000 -0.02845 -0.02845 2.99150 D9 0.83112 0.00032 0.00000 -0.01517 -0.01517 0.81595 D10 0.12194 -0.00037 0.00000 -0.00849 -0.00849 0.11344 D11 -2.67774 -0.00025 0.00000 -0.01020 -0.01020 -2.68794 D12 1.86279 -0.00036 0.00000 -0.00368 -0.00369 1.85910 D13 2.79672 -0.00005 0.00000 0.00564 0.00565 2.80237 D14 -0.00295 0.00008 0.00000 0.00394 0.00394 0.00099 D15 -1.74562 -0.00004 0.00000 0.01045 0.01046 -1.73516 D16 -2.02847 -0.00005 0.00000 -0.00432 -0.00431 -2.03278 D17 2.24043 0.00004 0.00000 -0.00906 -0.00904 2.23139 D18 -0.04515 0.00020 0.00000 0.00317 0.00317 -0.04198 D19 1.98932 0.00006 0.00000 0.00375 0.00374 1.99306 D20 -0.02497 0.00016 0.00000 -0.00099 -0.00099 -0.02596 D21 -2.31054 0.00031 0.00000 0.01124 0.01121 -2.29933 D22 -2.80171 -0.00028 0.00000 -0.00967 -0.00967 -2.81137 D23 0.56689 0.00019 0.00000 0.01238 0.01238 0.57927 D24 -0.55318 -0.00027 0.00000 -0.01303 -0.01302 -0.56620 D25 2.81541 0.00021 0.00000 0.00902 0.00903 2.82444 Item Value Threshold Converged? Maximum Force 0.002596 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.025341 0.001800 NO RMS Displacement 0.008627 0.001200 NO Predicted change in Energy=-2.701447D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027438 -0.027775 -0.042653 2 6 0 0.023225 0.016965 1.469035 3 6 0 1.217939 0.018941 2.189303 4 1 0 2.173741 0.093558 1.677999 5 1 0 1.261723 -0.358238 3.205832 6 1 0 -0.851147 -0.378596 1.979042 7 1 0 0.015318 -1.067272 -0.394979 8 1 0 -0.954381 0.414629 -0.420657 9 1 0 0.809302 0.519018 -0.487953 10 5 0 0.326792 1.632245 2.171833 11 1 0 1.379677 1.722539 2.802968 12 1 0 -0.549206 1.794066 2.971769 13 1 0 0.473186 2.337837 1.215500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513198 0.000000 3 C 2.556320 1.395039 0.000000 4 H 2.796525 2.162002 1.086534 0.000000 5 H 3.510526 2.165899 1.085132 1.835802 0.000000 6 H 2.211068 1.086785 2.117395 3.076280 2.443286 7 H 1.098415 2.156427 3.050356 3.209915 3.875835 8 H 1.094455 2.164436 3.418689 3.780554 4.319706 9 H 1.094262 2.167897 2.754045 2.595006 3.823390 10 B 2.790178 1.787515 1.843150 2.454110 2.430077 11 H 3.625070 2.555059 1.817964 2.132997 2.122698 12 H 3.560630 2.396660 2.624143 3.461215 2.822527 13 H 2.725747 2.377645 2.623019 2.853521 3.442678 6 7 8 9 10 6 H 0.000000 7 H 2.619353 0.000000 8 H 2.529510 1.771160 0.000000 9 H 3.106262 1.776337 1.768050 0.000000 10 B 2.338416 3.738039 3.137674 2.923449 0.000000 11 H 3.173358 4.457734 4.189298 3.550205 1.230875 12 H 2.407724 4.454317 3.684503 3.929500 1.197270 13 H 3.117028 3.794477 2.900635 2.514524 1.197440 11 12 13 11 H 0.000000 12 H 1.937576 0.000000 13 H 1.928827 2.103675 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 -1.565338 0.111119 -0.147087 2 6 0 -0.214288 -0.149373 0.482657 3 6 0 0.783202 -0.898389 -0.141939 4 1 0 0.660446 -1.241307 -1.165606 5 1 0 1.540069 -1.418691 0.435946 6 1 0 -0.189407 -0.116571 1.568661 7 1 0 -2.254133 -0.715861 0.072410 8 1 0 -2.012983 1.030488 0.243050 9 1 0 -1.487969 0.212552 -1.233888 10 5 0 1.105637 0.915363 -0.082448 11 1 0 2.015173 0.329862 -0.669804 12 1 0 1.594521 1.362376 0.914862 13 1 0 0.584639 1.600193 -0.915174 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5622205 6.0719134 4.9945167 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 120.0229334820 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= 4.67D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509688/Gau-21368.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001853 -0.000131 0.000240 Ang= -0.21 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) = -144.535598718 A.U. after 10 cycles NFock= 10 Conv=0.33D-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 0.000119533 0.000726420 -0.000406412 2 6 0.000387844 -0.002705804 0.000327458 3 6 -0.000682543 -0.002056598 -0.000591274 4 1 -0.000149825 0.000294366 -0.000227301 5 1 -0.000114086 0.000064071 -0.000034210 6 1 0.000011995 -0.000171761 -0.000307206 7 1 -0.000433682 -0.000044217 0.000174727 8 1 0.000193350 0.000430010 0.000162064 9 1 0.000286429 -0.000420839 0.000183107 10 5 0.001386872 0.002671910 0.000756892 11 1 -0.000303667 0.001694876 0.000123304 12 1 -0.000202931 -0.000392194 -0.000022292 13 1 -0.000499288 -0.000090237 -0.000138858 ------------------------------------------------------------------- Cartesian Forces: Max 0.002705804 RMS 0.000839471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001763647 RMS 0.000381166 Search for a saddle point. Step number 5 out of a maximum of 76 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 --- 0.00028 0.00674 0.02344 0.03141 0.04258 Eigenvalues --- 0.04627 0.05588 0.05998 0.06007 0.07150 Eigenvalues --- 0.07685 0.08529 0.09892 0.10561 0.12373 Eigenvalues --- 0.12961 0.14727 0.15946 0.15972 0.15998 Eigenvalues --- 0.16378 0.17365 0.21471 0.24737 0.24785 Eigenvalues --- 0.32224 0.34798 0.34813 0.34836 0.35046 Eigenvalues --- 0.35082 0.35337 0.40403 Eigenvectors required to have negative eigenvalues: R11 D5 D8 D2 D6 1 -0.40694 0.33575 0.32791 0.32547 0.21375 D9 D3 D23 R7 D4 1 0.20590 0.20346 -0.19534 -0.18958 0.18797 RFO step: Lambda0=9.853172612D-04 Lambda=-3.35046503D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03374368 RMS(Int)= 0.00106669 Iteration 2 RMS(Cart)= 0.00112618 RMS(Int)= 0.00001444 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00001441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85953 -0.00014 0.00000 0.00092 0.00092 2.86045 R2 2.07570 -0.00003 0.00000 -0.00044 -0.00044 2.07527 R3 2.06822 -0.00005 0.00000 0.00003 0.00003 2.06825 R4 2.06786 -0.00007 0.00000 0.00015 0.00015 2.06801 R5 2.63624 -0.00085 0.00000 0.00267 0.00268 2.63892 R6 2.05373 -0.00009 0.00000 0.00057 0.00057 2.05430 R7 3.37791 0.00138 0.00000 -0.00644 -0.00644 3.37148 R8 2.05325 -0.00000 0.00000 -0.00034 -0.00034 2.05291 R9 2.05060 -0.00006 0.00000 0.00059 0.00059 2.05119 R10 3.48305 0.00074 0.00000 -0.00525 -0.00529 3.47776 R11 3.43545 0.00176 0.00000 -0.01041 -0.01039 3.42506 R12 2.32602 -0.00064 0.00000 -0.00032 -0.00031 2.32570 R13 2.26251 0.00008 0.00000 -0.00030 -0.00030 2.26221 R14 2.26283 -0.00000 0.00000 0.00064 0.00064 2.26348 A1 1.92529 -0.00016 0.00000 -0.00120 -0.00120 1.92409 A2 1.94061 -0.00017 0.00000 0.00568 0.00568 1.94629 A3 1.94568 -0.00017 0.00000 0.00082 0.00081 1.94649 A4 1.88045 0.00018 0.00000 -0.00182 -0.00182 1.87863 A5 1.88872 0.00015 0.00000 -0.00220 -0.00220 1.88652 A6 1.88083 0.00019 0.00000 -0.00156 -0.00157 1.87926 A7 2.14660 -0.00014 0.00000 0.01010 0.01011 2.15671 A8 2.01652 0.00007 0.00000 -0.00096 -0.00098 2.01555 A9 2.00996 -0.00041 0.00000 0.00025 0.00025 2.01021 A10 2.03447 0.00016 0.00000 -0.00650 -0.00652 2.02795 A11 1.85566 0.00018 0.00000 -0.00488 -0.00488 1.85078 A12 2.10655 -0.00022 0.00000 0.00350 0.00349 2.11004 A13 2.11499 -0.00003 0.00000 -0.00144 -0.00143 2.11356 A14 1.82534 0.00002 0.00000 0.00022 0.00016 1.82550 A15 2.01441 0.00025 0.00000 -0.00133 -0.00132 2.01309 A16 1.93986 -0.00049 0.00000 0.00207 0.00206 1.94192 A17 1.58703 -0.00012 0.00000 0.00756 0.00758 1.59461 A18 1.90989 -0.00002 0.00000 -0.00208 -0.00207 1.90781 A19 1.57671 0.00015 0.00000 -0.01027 -0.01028 1.56644 A20 1.99671 0.00011 0.00000 -0.00032 -0.00038 1.99634 A21 1.83441 -0.00019 0.00000 -0.00304 -0.00303 1.83138 A22 1.81237 0.00004 0.00000 0.00164 0.00168 1.81405 A23 2.05525 -0.00025 0.00000 0.00884 0.00885 2.06410 A24 2.05356 0.00005 0.00000 -0.00793 -0.00794 2.04562 A25 1.84768 -0.00007 0.00000 0.00102 0.00103 1.84871 A26 1.83559 0.00010 0.00000 0.00149 0.00149 1.83707 A27 2.14529 0.00003 0.00000 -0.00088 -0.00088 2.14441 D1 1.50032 0.00046 0.00000 0.08723 0.08724 1.58756 D2 -1.19285 0.00018 0.00000 0.08258 0.08257 -1.11028 D3 2.91478 0.00023 0.00000 0.09019 0.09018 3.00496 D4 -2.69772 0.00047 0.00000 0.08783 0.08784 -2.60988 D5 0.89229 0.00019 0.00000 0.08318 0.08317 0.97546 D6 -1.28326 0.00024 0.00000 0.09079 0.09078 -1.19248 D7 -0.59851 0.00048 0.00000 0.09027 0.09029 -0.50822 D8 2.99150 0.00021 0.00000 0.08562 0.08562 3.07712 D9 0.81595 0.00026 0.00000 0.09324 0.09323 0.90918 D10 0.11344 -0.00016 0.00000 -0.00254 -0.00254 0.11091 D11 -2.68794 -0.00019 0.00000 -0.00484 -0.00484 -2.69278 D12 1.85910 -0.00038 0.00000 0.00812 0.00813 1.86724 D13 2.80237 0.00009 0.00000 0.00352 0.00351 2.80588 D14 0.00099 0.00006 0.00000 0.00121 0.00121 0.00219 D15 -1.73516 -0.00012 0.00000 0.01418 0.01418 -1.72097 D16 -2.03278 0.00001 0.00000 -0.02700 -0.02699 -2.05977 D17 2.23139 0.00016 0.00000 -0.02615 -0.02613 2.20526 D18 -0.04198 0.00020 0.00000 -0.02437 -0.02437 -0.06635 D19 1.99306 0.00007 0.00000 -0.02176 -0.02176 1.97130 D20 -0.02596 0.00022 0.00000 -0.02091 -0.02090 -0.04686 D21 -2.29933 0.00027 0.00000 -0.01913 -0.01914 -2.31847 D22 -2.81137 -0.00036 0.00000 -0.00970 -0.00970 -2.82107 D23 0.57927 0.00035 0.00000 -0.00970 -0.00968 0.56959 D24 -0.56620 -0.00041 0.00000 -0.01148 -0.01149 -0.57769 D25 2.82444 0.00029 0.00000 -0.01149 -0.01147 2.81297 Item Value Threshold Converged? Maximum Force 0.001764 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.150586 0.001800 NO RMS Displacement 0.033735 0.001200 NO Predicted change in Energy=-7.620948D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030037 -0.028530 -0.044195 2 6 0 0.035823 0.011497 1.467528 3 6 0 1.231854 0.029963 2.188123 4 1 0 2.187906 0.119206 1.680022 5 1 0 1.279556 -0.346537 3.205059 6 1 0 -0.829498 -0.395816 1.984320 7 1 0 -0.064369 -1.068402 -0.395616 8 1 0 -0.924037 0.478393 -0.420565 9 1 0 0.841261 0.454578 -0.496999 10 5 0 0.316159 1.626254 2.172521 11 1 0 1.359381 1.724663 2.818005 12 1 0 -0.572764 1.777580 2.959916 13 1 0 0.467496 2.335069 1.218919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513687 0.000000 3 C 2.564963 1.396456 0.000000 4 H 2.813187 2.165229 1.086355 0.000000 5 H 3.517643 2.166580 1.085443 1.835145 0.000000 6 H 2.211088 1.087087 2.114710 3.076130 2.437363 7 H 1.098185 2.155813 3.092298 3.285032 3.910509 8 H 1.094469 2.168921 3.413826 3.771693 4.322207 9 H 1.094343 2.168968 2.746405 2.581734 3.813020 10 B 2.787830 1.784109 1.840350 2.452996 2.426144 11 H 3.632680 2.551575 1.812464 2.135170 2.108567 12 H 3.547009 2.390952 2.628018 3.465492 2.828967 13 H 2.725729 2.376370 2.614787 2.842969 3.434414 6 7 8 9 10 6 H 0.000000 7 H 2.588802 0.000000 8 H 2.560596 1.769810 0.000000 9 H 3.109913 1.774800 1.767113 0.000000 10 B 2.331677 3.741832 3.095120 2.962245 0.000000 11 H 3.159534 4.489504 4.153977 3.587592 1.230710 12 H 2.396111 4.429185 3.638535 3.962331 1.197111 13 H 3.118616 3.804368 2.841041 2.572998 1.197780 11 12 13 11 H 0.000000 12 H 1.938072 0.000000 13 H 1.930060 2.103333 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 -1.568288 0.105793 -0.145912 2 6 0 -0.213809 -0.152335 0.478591 3 6 0 0.793477 -0.894745 -0.141319 4 1 0 0.680906 -1.242533 -1.164323 5 1 0 1.553525 -1.405032 0.441879 6 1 0 -0.185434 -0.118226 1.564773 7 1 0 -2.277779 -0.679455 0.147377 8 1 0 -1.983238 1.065407 0.177846 9 1 0 -1.510391 0.120568 -1.238622 10 5 0 1.097433 0.919386 -0.082751 11 1 0 2.021861 0.337263 -0.649507 12 1 0 1.565274 1.383812 0.916503 13 1 0 0.579830 1.588987 -0.930335 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5849924 6.0647258 4.9875669 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 120.0104333695 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= 4.66D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509688/Gau-21368.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999984 0.005168 0.000153 -0.002185 Ang= 0.64 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) = -144.535668850 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 0.000767654 0.000541602 -0.000168619 2 6 -0.000026956 -0.002914344 0.001012911 3 6 -0.001484893 -0.002564901 -0.000635126 4 1 -0.000176089 0.000545745 -0.000460105 5 1 -0.000147207 -0.000449827 -0.000454826 6 1 -0.000071848 -0.000263291 -0.000810356 7 1 -0.000120715 -0.000205391 0.000284791 8 1 -0.000013124 0.000289312 0.000689085 9 1 0.000355999 -0.000046296 0.000348324 10 5 0.001756405 0.003487896 -0.000147792 11 1 -0.000301115 0.002014815 0.000104659 12 1 -0.000010540 -0.000443072 0.000239443 13 1 -0.000527570 0.000007751 -0.000002389 ------------------------------------------------------------------- Cartesian Forces: Max 0.003487896 RMS 0.001040624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002205745 RMS 0.000597749 Search for a saddle point. Step number 6 out of a maximum of 76 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 --- 0.00191 0.00313 0.01953 0.03166 0.04056 Eigenvalues --- 0.04623 0.05613 0.05997 0.06005 0.07015 Eigenvalues --- 0.07561 0.08422 0.09689 0.10486 0.12298 Eigenvalues --- 0.12952 0.14557 0.15952 0.15970 0.16000 Eigenvalues --- 0.16417 0.17434 0.21385 0.24736 0.24785 Eigenvalues --- 0.32374 0.34784 0.34813 0.34840 0.35045 Eigenvalues --- 0.35083 0.35337 0.40339 Eigenvectors required to have negative eigenvalues: D5 D8 D2 R11 D6 1 0.36460 0.35835 0.35487 -0.28898 0.25775 D9 D3 D4 D7 D1 1 0.25149 0.24802 0.24363 0.23738 0.23390 RFO step: Lambda0=2.133842663D-03 Lambda=-6.20192409D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05957220 RMS(Int)= 0.00338875 Iteration 2 RMS(Cart)= 0.00356072 RMS(Int)= 0.00012645 Iteration 3 RMS(Cart)= 0.00001072 RMS(Int)= 0.00012617 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86045 -0.00121 0.00000 -0.00636 -0.00636 2.85409 R2 2.07527 0.00011 0.00000 0.00026 0.00026 2.07552 R3 2.06825 -0.00009 0.00000 -0.00083 -0.00083 2.06742 R4 2.06801 0.00012 0.00000 0.00103 0.00103 2.06904 R5 2.63892 -0.00202 0.00000 -0.00930 -0.00932 2.62960 R6 2.05430 -0.00023 0.00000 -0.00059 -0.00059 2.05371 R7 3.37148 0.00171 0.00000 0.02708 0.02707 3.39855 R8 2.05291 0.00011 0.00000 0.00013 0.00013 2.05304 R9 2.05119 -0.00028 0.00000 -0.00108 -0.00108 2.05011 R10 3.47776 0.00103 0.00000 0.01264 0.01255 3.49030 R11 3.42506 0.00221 0.00000 0.05868 0.05874 3.48380 R12 2.32570 -0.00075 0.00000 -0.00683 -0.00674 2.31896 R13 2.26221 0.00011 0.00000 0.00056 0.00056 2.26277 R14 2.26348 -0.00006 0.00000 0.00040 0.00040 2.26388 A1 1.92409 -0.00020 0.00000 -0.00394 -0.00395 1.92013 A2 1.94629 -0.00085 0.00000 -0.00416 -0.00417 1.94212 A3 1.94649 -0.00039 0.00000 -0.00331 -0.00331 1.94317 A4 1.87863 0.00056 0.00000 0.00447 0.00447 1.88310 A5 1.88652 0.00036 0.00000 0.00199 0.00198 1.88850 A6 1.87926 0.00061 0.00000 0.00559 0.00559 1.88484 A7 2.15671 -0.00074 0.00000 0.00801 0.00790 2.16461 A8 2.01555 0.00012 0.00000 -0.00116 -0.00142 2.01413 A9 2.01021 -0.00097 0.00000 -0.01534 -0.01506 1.99515 A10 2.02795 0.00064 0.00000 0.00361 0.00364 2.03159 A11 1.85078 0.00072 0.00000 -0.00340 -0.00360 1.84718 A12 2.11004 -0.00024 0.00000 0.00051 0.00063 2.11067 A13 2.11356 -0.00023 0.00000 -0.00287 -0.00297 2.11059 A14 1.82550 0.00013 0.00000 -0.00039 -0.00066 1.82484 A15 2.01309 0.00038 0.00000 0.00223 0.00222 2.01531 A16 1.94192 -0.00097 0.00000 -0.00904 -0.00889 1.93304 A17 1.59461 -0.00031 0.00000 0.01222 0.01213 1.60674 A18 1.90781 0.00042 0.00000 0.00077 0.00056 1.90838 A19 1.56644 0.00050 0.00000 -0.01113 -0.01085 1.55559 A20 1.99634 -0.00021 0.00000 0.01570 0.01550 2.01183 A21 1.83138 -0.00012 0.00000 -0.01891 -0.01871 1.81267 A22 1.81405 0.00038 0.00000 -0.00323 -0.00338 1.81066 A23 2.06410 -0.00017 0.00000 0.00926 0.00897 2.07307 A24 2.04562 -0.00002 0.00000 -0.01078 -0.01096 2.03465 A25 1.84871 -0.00026 0.00000 0.00252 0.00246 1.85118 A26 1.83707 0.00017 0.00000 0.01446 0.01453 1.85160 A27 2.14441 0.00003 0.00000 -0.00836 -0.00870 2.13571 D1 1.58756 0.00039 0.00000 0.16311 0.16319 1.75075 D2 -1.11028 0.00014 0.00000 0.13597 0.13598 -0.97430 D3 3.00496 -0.00012 0.00000 0.15560 0.15551 -3.12271 D4 -2.60988 0.00040 0.00000 0.16343 0.16350 -2.44638 D5 0.97546 0.00015 0.00000 0.13628 0.13629 1.11176 D6 -1.19248 -0.00011 0.00000 0.15591 0.15582 -1.03666 D7 -0.50822 0.00032 0.00000 0.16542 0.16549 -0.34273 D8 3.07712 0.00008 0.00000 0.13827 0.13828 -3.06778 D9 0.90918 -0.00018 0.00000 0.15790 0.15781 1.06699 D10 0.11091 -0.00014 0.00000 -0.01405 -0.01404 0.09687 D11 -2.69278 0.00010 0.00000 -0.01400 -0.01404 -2.70682 D12 1.86724 -0.00052 0.00000 0.00086 0.00065 1.86789 D13 2.80588 -0.00002 0.00000 0.01218 0.01227 2.81815 D14 0.00219 0.00022 0.00000 0.01223 0.01227 0.01446 D15 -1.72097 -0.00040 0.00000 0.02709 0.02695 -1.69402 D16 -2.05977 0.00002 0.00000 -0.04480 -0.04490 -2.10467 D17 2.20526 0.00053 0.00000 -0.04399 -0.04384 2.16142 D18 -0.06635 0.00035 0.00000 -0.02199 -0.02199 -0.08834 D19 1.97130 -0.00002 0.00000 -0.02886 -0.02905 1.94226 D20 -0.04686 0.00049 0.00000 -0.02805 -0.02799 -0.07484 D21 -2.31847 0.00031 0.00000 -0.00605 -0.00613 -2.32460 D22 -2.82107 -0.00046 0.00000 -0.03894 -0.03904 -2.86011 D23 0.56959 0.00021 0.00000 0.00383 0.00374 0.57332 D24 -0.57769 -0.00036 0.00000 -0.04226 -0.04238 -0.62007 D25 2.81297 0.00030 0.00000 0.00050 0.00039 2.81336 Item Value Threshold Converged? Maximum Force 0.002206 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.253075 0.001800 NO RMS Displacement 0.059590 0.001200 NO Predicted change in Energy=-4.110446D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027947 -0.030376 -0.040266 2 6 0 0.056652 -0.010519 1.467554 3 6 0 1.251078 0.038710 2.179776 4 1 0 2.202115 0.155979 1.667825 5 1 0 1.311144 -0.340058 3.194600 6 1 0 -0.799360 -0.431685 1.988079 7 1 0 -0.198291 -1.056211 -0.393749 8 1 0 -0.853882 0.590529 -0.399728 9 1 0 0.896373 0.339370 -0.496012 10 5 0 0.304605 1.624750 2.173805 11 1 0 1.322528 1.755996 2.846473 12 1 0 -0.612774 1.751453 2.932846 13 1 0 0.446488 2.329980 1.215835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510322 0.000000 3 C 2.563057 1.391523 0.000000 4 H 2.815223 2.161213 1.086424 0.000000 5 H 3.514744 2.159869 1.084869 1.836007 0.000000 6 H 2.206878 1.086777 2.112419 3.075186 2.432759 7 H 1.098320 2.150097 3.150008 3.388427 3.958221 8 H 1.094031 2.162654 3.374789 3.715203 4.297968 9 H 1.094890 2.164057 2.715889 2.533927 3.775484 10 B 2.784267 1.798437 1.846989 2.452315 2.432203 11 H 3.653515 2.573798 1.843547 2.173233 2.124798 12 H 3.515157 2.387416 2.640937 3.474107 2.853839 13 H 2.715540 2.386057 2.612751 2.830690 3.433984 6 7 8 9 10 6 H 0.000000 7 H 2.534644 0.000000 8 H 2.597983 1.772453 0.000000 9 H 3.104955 1.776624 1.770803 0.000000 10 B 2.341401 3.746037 3.005791 3.021641 0.000000 11 H 3.166259 4.551971 4.078345 3.655222 1.227141 12 H 2.386104 4.372758 3.537221 4.003570 1.197406 13 H 3.126547 3.804312 2.706787 2.663709 1.197994 11 12 13 11 H 0.000000 12 H 1.937233 0.000000 13 H 1.938011 2.098775 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 -1.564295 0.110916 -0.147517 2 6 0 -0.217709 -0.169351 0.476363 3 6 0 0.792425 -0.896619 -0.145768 4 1 0 0.687075 -1.232121 -1.173706 5 1 0 1.550173 -1.409545 0.437041 6 1 0 -0.191239 -0.136944 1.562334 7 1 0 -2.316175 -0.581641 0.254162 8 1 0 -1.897224 1.130508 0.068113 9 1 0 -1.532742 -0.011697 -1.235062 10 5 0 1.097814 0.923741 -0.079447 11 1 0 2.049921 0.366483 -0.616877 12 1 0 1.521780 1.400584 0.933792 13 1 0 0.576832 1.585992 -0.931028 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5036509 6.0832898 4.9871504 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 119.9902814560 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= 4.52D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509688/Gau-21368.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 0.003323 0.001020 0.001134 Ang= 0.42 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) = -144.535825112 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0104 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 0.000720291 0.000738200 -0.000773621 2 6 -0.001050210 -0.003119033 0.001271106 3 6 -0.001201651 -0.003816765 -0.000290147 4 1 -0.000329971 0.001104899 -0.000278484 5 1 0.000095148 -0.000119895 0.000050631 6 1 -0.000300690 -0.000006742 -0.000492668 7 1 0.000295991 0.000108315 0.000139775 8 1 -0.000151058 -0.000356147 -0.000329496 9 1 -0.000253051 0.000314719 -0.000027744 10 5 0.002890190 0.004045648 0.000347011 11 1 -0.000127249 0.002387621 0.000324084 12 1 -0.000082528 -0.000910863 0.000252628 13 1 -0.000505212 -0.000369957 -0.000193074 ------------------------------------------------------------------- Cartesian Forces: Max 0.004045648 RMS 0.001286069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002336722 RMS 0.000563387 Search for a saddle point. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00095 0.00330 0.01930 0.03158 0.04047 Eigenvalues --- 0.04620 0.05611 0.05998 0.06005 0.07008 Eigenvalues --- 0.07532 0.08408 0.09639 0.10483 0.12290 Eigenvalues --- 0.12926 0.14528 0.15946 0.15966 0.16001 Eigenvalues --- 0.16421 0.17432 0.21371 0.24736 0.24784 Eigenvalues --- 0.32372 0.34784 0.34813 0.34840 0.35045 Eigenvalues --- 0.35083 0.35337 0.40313 Eigenvectors required to have negative eigenvalues: R11 D7 D1 D4 D24 1 -0.39168 -0.28505 -0.27625 -0.26787 0.25632 D9 D3 D6 D17 D22 1 -0.25194 -0.24314 -0.23476 0.21430 0.19156 RFO step: Lambda0=1.653627878D-03 Lambda=-8.34472420D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06854207 RMS(Int)= 0.00444993 Iteration 2 RMS(Cart)= 0.00467380 RMS(Int)= 0.00008973 Iteration 3 RMS(Cart)= 0.00001870 RMS(Int)= 0.00008853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85409 0.00095 0.00000 0.00322 0.00322 2.85731 R2 2.07552 -0.00019 0.00000 0.00017 0.00017 2.07569 R3 2.06742 0.00002 0.00000 0.00037 0.00037 2.06779 R4 2.06904 -0.00010 0.00000 -0.00111 -0.00111 2.06794 R5 2.62960 -0.00069 0.00000 0.00127 0.00131 2.63091 R6 2.05371 0.00000 0.00000 -0.00028 -0.00028 2.05343 R7 3.39855 0.00217 0.00000 -0.00181 -0.00182 3.39674 R8 2.05304 -0.00004 0.00000 0.00011 0.00011 2.05315 R9 2.05011 0.00009 0.00000 0.00009 0.00009 2.05020 R10 3.49030 0.00061 0.00000 0.00240 0.00219 3.49249 R11 3.48380 0.00234 0.00000 -0.00678 -0.00665 3.47715 R12 2.31896 -0.00058 0.00000 0.00169 0.00177 2.32073 R13 2.26277 0.00013 0.00000 0.00014 0.00014 2.26291 R14 2.26388 -0.00012 0.00000 -0.00066 -0.00066 2.26322 A1 1.92013 -0.00025 0.00000 0.00289 0.00289 1.92302 A2 1.94212 0.00053 0.00000 -0.00273 -0.00273 1.93939 A3 1.94317 0.00006 0.00000 0.00123 0.00123 1.94440 A4 1.88310 -0.00016 0.00000 -0.00091 -0.00091 1.88219 A5 1.88850 0.00005 0.00000 0.00094 0.00093 1.88943 A6 1.88484 -0.00025 0.00000 -0.00147 -0.00147 1.88338 A7 2.16461 -0.00027 0.00000 -0.01286 -0.01282 2.15179 A8 2.01413 0.00002 0.00000 0.00207 0.00195 2.01608 A9 1.99515 -0.00056 0.00000 0.00774 0.00789 2.00304 A10 2.03159 0.00032 0.00000 0.00527 0.00525 2.03684 A11 1.84718 0.00069 0.00000 0.00226 0.00221 1.84940 A12 2.11067 -0.00045 0.00000 -0.00330 -0.00328 2.10739 A13 2.11059 0.00011 0.00000 0.00317 0.00315 2.11373 A14 1.82484 0.00033 0.00000 -0.00010 -0.00044 1.82440 A15 2.01531 0.00037 0.00000 0.00041 0.00042 2.01573 A16 1.93304 -0.00118 0.00000 0.00439 0.00440 1.93744 A17 1.60674 -0.00065 0.00000 -0.01436 -0.01429 1.59245 A18 1.90838 0.00024 0.00000 -0.00384 -0.00392 1.90446 A19 1.55559 0.00027 0.00000 0.01389 0.01404 1.56963 A20 2.01183 0.00040 0.00000 -0.00321 -0.00358 2.00825 A21 1.81267 -0.00047 0.00000 0.01127 0.01142 1.82409 A22 1.81066 -0.00012 0.00000 -0.00465 -0.00459 1.80607 A23 2.07307 -0.00061 0.00000 -0.01592 -0.01596 2.05710 A24 2.03465 -0.00006 0.00000 0.01533 0.01532 2.04997 A25 1.85118 -0.00030 0.00000 -0.00013 -0.00013 1.85104 A26 1.85160 0.00017 0.00000 -0.00714 -0.00712 1.84449 A27 2.13571 0.00039 0.00000 0.00381 0.00378 2.13950 D1 1.75075 0.00012 0.00000 -0.18264 -0.18254 1.56821 D2 -0.97430 -0.00015 0.00000 -0.16916 -0.16915 -1.14345 D3 -3.12271 -0.00066 0.00000 -0.18073 -0.18082 2.97965 D4 -2.44638 0.00010 0.00000 -0.18363 -0.18354 -2.62992 D5 1.11176 -0.00018 0.00000 -0.17015 -0.17015 0.94161 D6 -1.03666 -0.00068 0.00000 -0.18172 -0.18181 -1.21847 D7 -0.34273 0.00018 0.00000 -0.18651 -0.18643 -0.52916 D8 -3.06778 -0.00009 0.00000 -0.17304 -0.17304 3.04237 D9 1.06699 -0.00059 0.00000 -0.18461 -0.18470 0.88229 D10 0.09687 0.00006 0.00000 0.00712 0.00714 0.10401 D11 -2.70682 -0.00011 0.00000 0.00606 0.00603 -2.70078 D12 1.86789 -0.00069 0.00000 -0.01186 -0.01190 1.85599 D13 2.81815 0.00027 0.00000 -0.00722 -0.00718 2.81097 D14 0.01446 0.00010 0.00000 -0.00828 -0.00828 0.00618 D15 -1.69402 -0.00048 0.00000 -0.02620 -0.02621 -1.72023 D16 -2.10467 0.00008 0.00000 0.05498 0.05497 -2.04970 D17 2.16142 0.00055 0.00000 0.04952 0.04960 2.21102 D18 -0.08834 0.00041 0.00000 0.04175 0.04172 -0.04662 D19 1.94226 -0.00010 0.00000 0.04494 0.04489 1.98714 D20 -0.07484 0.00037 0.00000 0.03948 0.03952 -0.03532 D21 -2.32460 0.00023 0.00000 0.03170 0.03164 -2.29296 D22 -2.86011 -0.00043 0.00000 0.03042 0.03036 -2.82975 D23 0.57332 0.00049 0.00000 0.01814 0.01819 0.59152 D24 -0.62007 -0.00065 0.00000 0.03132 0.03121 -0.58886 D25 2.81336 0.00028 0.00000 0.01904 0.01905 2.83241 Item Value Threshold Converged? Maximum Force 0.002337 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.298257 0.001800 NO RMS Displacement 0.068477 0.001200 NO Predicted change in Energy= 1.424166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026603 -0.028387 -0.041982 2 6 0 0.033356 0.005270 1.468477 3 6 0 1.226521 0.019559 2.185707 4 1 0 2.181222 0.103709 1.673943 5 1 0 1.273448 -0.354214 3.203125 6 1 0 -0.839398 -0.390881 1.980458 7 1 0 -0.040460 -1.067542 -0.397603 8 1 0 -0.930815 0.464583 -0.411737 9 1 0 0.837087 0.474846 -0.487289 10 5 0 0.324334 1.632501 2.174430 11 1 0 1.366440 1.743064 2.814717 12 1 0 -0.565541 1.781533 2.961748 13 1 0 0.459138 2.333875 1.213045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512023 0.000000 3 C 2.556408 1.392217 0.000000 4 H 2.799347 2.159916 1.086480 0.000000 5 H 3.510985 2.162420 1.084918 1.836340 0.000000 6 H 2.209593 1.086627 2.116273 3.076153 2.441388 7 H 1.098409 2.153747 3.075796 3.255611 3.898773 8 H 1.094229 2.162360 3.405711 3.763651 4.312358 9 H 1.094304 2.165988 2.739317 2.572036 3.807480 10 B 2.791808 1.797476 1.848148 2.456771 2.430240 11 H 3.638590 2.570876 1.840027 2.157016 2.134966 12 H 3.548050 2.396591 2.630262 3.466734 2.828702 13 H 2.718698 2.380953 2.625072 2.855107 3.442286 6 7 8 9 10 6 H 0.000000 7 H 2.598335 0.000000 8 H 2.542198 1.772100 0.000000 9 H 3.106422 1.776821 1.769545 0.000000 10 B 2.342216 3.746820 3.102853 2.947512 0.000000 11 H 3.180476 4.494204 4.161959 3.576568 1.228078 12 H 2.399440 4.436009 3.639806 3.945967 1.197480 13 H 3.114388 3.796501 2.840095 2.547541 1.197647 11 12 13 11 H 0.000000 12 H 1.937950 0.000000 13 H 1.933289 2.100717 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 -1.564383 0.114644 -0.147716 2 6 0 -0.216777 -0.158591 0.481184 3 6 0 0.781699 -0.900790 -0.143679 4 1 0 0.662274 -1.240212 -1.168847 5 1 0 1.540235 -1.418256 0.434160 6 1 0 -0.190885 -0.121902 1.566883 7 1 0 -2.274891 -0.679533 0.118673 8 1 0 -1.977466 1.065410 0.202629 9 1 0 -1.494126 0.159933 -1.238824 10 5 0 1.108787 0.917121 -0.081527 11 1 0 2.030339 0.348053 -0.660387 12 1 0 1.577270 1.367409 0.924318 13 1 0 0.580076 1.601921 -0.909700 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5153911 6.0726976 4.9864369 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 119.9632233744 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= 4.61D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509688/Gau-21368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007389 -0.000779 0.001782 Ang= -0.88 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) = -144.535887344 A.U. after 11 cycles NFock= 11 Conv=0.25D-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 0.000177060 0.000816990 -0.000211726 2 6 -0.000099453 -0.002794260 0.000233933 3 6 -0.000944585 -0.002674079 -0.000502102 4 1 -0.000186729 0.000745697 -0.000149507 5 1 -0.000021976 0.000106787 0.000088273 6 1 -0.000081780 -0.000184404 -0.000240425 7 1 -0.000298331 0.000022129 0.000142919 8 1 0.000151907 0.000223624 -0.000171788 9 1 0.000111387 -0.000254225 0.000038086 10 5 0.001928202 0.002975344 0.000836730 11 1 -0.000029257 0.001980669 0.000211415 12 1 -0.000258774 -0.000682172 -0.000037020 13 1 -0.000447672 -0.000282099 -0.000238788 ------------------------------------------------------------------- Cartesian Forces: Max 0.002975344 RMS 0.000961352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001929912 RMS 0.000407573 Search for a saddle point. Step number 8 out of a maximum of 76 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 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00250 0.00226 0.01691 0.03084 0.03962 Eigenvalues --- 0.04608 0.05600 0.05998 0.06007 0.06776 Eigenvalues --- 0.07318 0.08324 0.09323 0.10480 0.12280 Eigenvalues --- 0.12786 0.14363 0.15927 0.15965 0.15995 Eigenvalues --- 0.16406 0.17412 0.21344 0.24735 0.24785 Eigenvalues --- 0.32421 0.34783 0.34812 0.34844 0.35046 Eigenvalues --- 0.35083 0.35336 0.40225 Eigenvectors required to have negative eigenvalues: R11 R7 D23 D24 D21 1 -0.59191 -0.27532 -0.27428 0.26841 -0.18121 A20 D25 D22 D11 A21 1 -0.18101 -0.17928 0.17340 0.17248 0.13932 RFO step: Lambda0=1.544226087D-03 Lambda=-9.46132709D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.02972852 RMS(Int)= 0.00411376 Iteration 2 RMS(Cart)= 0.00328921 RMS(Int)= 0.00126490 Iteration 3 RMS(Cart)= 0.00000948 RMS(Int)= 0.00126485 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85731 0.00018 0.00000 0.00533 0.00533 2.86264 R2 2.07569 -0.00006 0.00000 0.00011 0.00011 2.07580 R3 2.06779 0.00003 0.00000 0.00063 0.00063 2.06842 R4 2.06794 -0.00004 0.00000 0.00094 0.00094 2.06888 R5 2.63091 -0.00055 0.00000 0.02505 0.02436 2.65527 R6 2.05343 0.00002 0.00000 0.00052 0.00052 2.05395 R7 3.39674 0.00154 0.00000 -0.10635 -0.10637 3.29037 R8 2.05315 -0.00004 0.00000 0.00080 0.00080 2.05395 R9 2.05020 0.00004 0.00000 0.00069 0.00069 2.05088 R10 3.49249 0.00050 0.00000 -0.03753 -0.03683 3.45566 R11 3.47715 0.00193 0.00000 -0.23302 -0.23343 3.24372 R12 2.32073 -0.00046 0.00000 0.02424 0.02459 2.34532 R13 2.26291 0.00008 0.00000 -0.00207 -0.00207 2.26083 R14 2.26322 -0.00002 0.00000 -0.00127 -0.00127 2.26195 A1 1.92302 -0.00021 0.00000 0.00985 0.00984 1.93286 A2 1.93939 0.00027 0.00000 -0.00072 -0.00073 1.93866 A3 1.94440 -0.00004 0.00000 -0.00135 -0.00135 1.94305 A4 1.88219 -0.00003 0.00000 -0.00124 -0.00125 1.88094 A5 1.88943 0.00009 0.00000 -0.00201 -0.00202 1.88741 A6 1.88338 -0.00008 0.00000 -0.00486 -0.00487 1.87851 A7 2.15179 -0.00006 0.00000 -0.01672 -0.01730 2.13449 A8 2.01608 0.00003 0.00000 -0.00221 -0.00435 2.01173 A9 2.00304 -0.00038 0.00000 0.01875 0.01910 2.02214 A10 2.03684 0.00013 0.00000 -0.01438 -0.01532 2.02152 A11 1.84940 0.00031 0.00000 0.03950 0.03950 1.88890 A12 2.10739 -0.00027 0.00000 -0.00710 -0.00719 2.10020 A13 2.11373 0.00004 0.00000 0.00167 0.00224 2.11598 A14 1.82440 0.00018 0.00000 -0.00152 -0.00219 1.82221 A15 2.01573 0.00028 0.00000 -0.00442 -0.00531 2.01042 A16 1.93744 -0.00074 0.00000 0.01101 0.01060 1.94804 A17 1.59245 -0.00043 0.00000 -0.00206 -0.00179 1.59066 A18 1.90446 0.00001 0.00000 0.04772 0.04719 1.95165 A19 1.56963 0.00013 0.00000 0.03444 0.03438 1.60401 A20 2.00825 0.00036 0.00000 -0.07214 -0.07098 1.93727 A21 1.82409 -0.00043 0.00000 0.05509 0.05375 1.87784 A22 1.80607 -0.00013 0.00000 0.05339 0.05245 1.85852 A23 2.05710 -0.00046 0.00000 0.01375 0.00950 2.06660 A24 2.04997 -0.00004 0.00000 0.00584 0.00149 2.05146 A25 1.85104 -0.00006 0.00000 -0.02780 -0.02707 1.82397 A26 1.84449 0.00007 0.00000 -0.04390 -0.04369 1.80079 A27 2.13950 0.00025 0.00000 0.02794 0.02114 2.16064 D1 1.56821 0.00041 0.00000 -0.02418 -0.02385 1.54436 D2 -1.14345 0.00011 0.00000 0.06555 0.06553 -1.07792 D3 2.97965 -0.00002 0.00000 -0.00481 -0.00513 2.97452 D4 -2.62992 0.00041 0.00000 -0.01978 -0.01943 -2.64935 D5 0.94161 0.00011 0.00000 0.06996 0.06994 1.01155 D6 -1.21847 -0.00003 0.00000 -0.00040 -0.00072 -1.21919 D7 -0.52916 0.00047 0.00000 -0.02735 -0.02701 -0.55617 D8 3.04237 0.00016 0.00000 0.06239 0.06237 3.10474 D9 0.88229 0.00003 0.00000 -0.00797 -0.00829 0.87399 D10 0.10401 -0.00002 0.00000 0.03531 0.03516 0.13917 D11 -2.70078 -0.00024 0.00000 0.07083 0.07044 -2.63034 D12 1.85599 -0.00053 0.00000 0.02916 0.02891 1.88490 D13 2.81097 0.00027 0.00000 -0.05267 -0.05221 2.75876 D14 0.00618 0.00005 0.00000 -0.01716 -0.01692 -0.01075 D15 -1.72023 -0.00024 0.00000 -0.05882 -0.05846 -1.77869 D16 -2.04970 0.00004 0.00000 0.02213 0.02234 -2.02736 D17 2.21102 0.00020 0.00000 0.05756 0.05904 2.27006 D18 -0.04662 0.00022 0.00000 -0.03192 -0.03283 -0.07945 D19 1.98714 0.00002 0.00000 -0.02115 -0.02153 1.96562 D20 -0.03532 0.00019 0.00000 0.01427 0.01518 -0.02014 D21 -2.29296 0.00020 0.00000 -0.07520 -0.07669 -2.36965 D22 -2.82975 -0.00039 0.00000 0.06857 0.06847 -2.76128 D23 0.59152 0.00050 0.00000 -0.11306 -0.11348 0.47804 D24 -0.58886 -0.00058 0.00000 0.10751 0.10829 -0.48057 D25 2.83241 0.00031 0.00000 -0.07412 -0.07366 2.75875 Item Value Threshold Converged? Maximum Force 0.001930 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.161762 0.001800 NO RMS Displacement 0.031810 0.001200 NO Predicted change in Energy= 7.545593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024950 -0.030307 -0.038308 2 6 0 0.015508 0.040419 1.474344 3 6 0 1.222601 0.049349 2.193494 4 1 0 2.171993 0.135217 1.671348 5 1 0 1.282761 -0.359039 3.197205 6 1 0 -0.835095 -0.406328 1.982532 7 1 0 -0.029523 -1.074593 -0.379003 8 1 0 -0.925003 0.453150 -0.431042 9 1 0 0.841215 0.469734 -0.483630 10 5 0 0.287500 1.620334 2.153769 11 1 0 1.359562 1.657463 2.777953 12 1 0 -0.550947 1.804854 2.987010 13 1 0 0.483107 2.357665 1.231365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514845 0.000000 3 C 2.558060 1.405108 0.000000 4 H 2.788706 2.167539 1.086902 0.000000 5 H 3.505241 2.175717 1.085281 1.833920 0.000000 6 H 2.209416 1.086905 2.118079 3.071267 2.441922 7 H 1.098466 2.163371 3.073890 3.242569 3.875999 8 H 1.094562 2.164580 3.415180 3.756663 4.324125 9 H 1.094803 2.167894 2.736635 2.554761 3.798733 10 B 2.761782 1.741186 1.828657 2.447370 2.448923 11 H 3.563253 2.474007 1.716503 2.049843 2.061056 12 H 3.577294 2.392124 2.618575 3.454426 2.844134 13 H 2.751836 2.376409 2.607847 2.825809 3.447384 6 7 8 9 10 6 H 0.000000 7 H 2.583093 0.000000 8 H 2.563615 1.771607 0.000000 9 H 3.107966 1.775973 1.767079 0.000000 10 B 2.323123 3.711882 3.084434 2.930248 0.000000 11 H 3.115838 4.400007 4.119134 3.509602 1.241090 12 H 2.445207 4.460172 3.694604 3.970642 1.196382 13 H 3.153025 3.825764 2.893709 2.575603 1.196975 11 12 13 11 H 0.000000 12 H 1.927557 0.000000 13 H 1.910600 2.111198 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 -1.563232 0.093670 -0.144044 2 6 0 -0.202088 -0.123345 0.484405 3 6 0 0.799390 -0.886973 -0.138687 4 1 0 0.666098 -1.240117 -1.157940 5 1 0 1.540964 -1.424813 0.443233 6 1 0 -0.186919 -0.119018 1.571196 7 1 0 -2.256438 -0.708863 0.142370 8 1 0 -1.999626 1.043620 0.180335 9 1 0 -1.498581 0.114416 -1.236740 10 5 0 1.071151 0.920494 -0.082156 11 1 0 1.958928 0.268827 -0.654420 12 1 0 1.612334 1.384919 0.878449 13 1 0 0.603064 1.578445 -0.965753 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6600661 6.1315501 5.0504399 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 120.4378636725 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= 4.67D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509688/Gau-21368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.008733 -0.001902 -0.004022 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) = -144.535257985 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0104 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 -0.000045888 0.000479318 -0.000530247 2 6 -0.001079461 -0.002231608 -0.000560546 3 6 0.002262127 0.000847268 0.000570651 4 1 0.000060314 -0.000985689 -0.000252787 5 1 -0.000125477 0.000070165 0.000286394 6 1 -0.000424172 0.000103511 -0.000260723 7 1 -0.000105657 0.000087294 0.000197570 8 1 0.000038657 0.000136745 -0.000046423 9 1 0.000106515 -0.000118381 0.000118510 10 5 -0.000692465 0.001687068 -0.000382205 11 1 0.000398868 -0.000112605 0.000716785 12 1 0.000094695 -0.000059891 0.000294869 13 1 -0.000488055 0.000096806 -0.000151848 ------------------------------------------------------------------- Cartesian Forces: Max 0.002262127 RMS 0.000701294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001614969 RMS 0.000329141 Search for a saddle point. Step number 9 out of a maximum of 76 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00545 0.00219 0.01675 0.03139 0.03974 Eigenvalues --- 0.04608 0.05640 0.05996 0.06008 0.06606 Eigenvalues --- 0.07349 0.08081 0.09270 0.10471 0.12313 Eigenvalues --- 0.12825 0.14366 0.15937 0.15981 0.15993 Eigenvalues --- 0.16431 0.17445 0.21308 0.24735 0.24786 Eigenvalues --- 0.32496 0.34781 0.34811 0.34851 0.35048 Eigenvalues --- 0.35084 0.35336 0.40130 Eigenvectors required to have negative eigenvalues: R11 D23 D24 R7 A20 1 -0.61144 -0.28646 0.27823 -0.27053 -0.18407 D21 D25 D22 D11 A21 1 -0.18277 -0.17714 0.16891 0.16297 0.13633 RFO step: Lambda0=2.811359623D-05 Lambda=-7.10717318D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01273946 RMS(Int)= 0.00015092 Iteration 2 RMS(Cart)= 0.00013990 RMS(Int)= 0.00006098 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86264 0.00023 0.00000 0.00245 0.00245 2.86509 R2 2.07580 -0.00014 0.00000 -0.00047 -0.00047 2.07533 R3 2.06842 0.00005 0.00000 0.00020 0.00020 2.06862 R4 2.06888 -0.00002 0.00000 0.00024 0.00024 2.06911 R5 2.65527 0.00161 0.00000 0.01002 0.00999 2.66526 R6 2.05395 0.00017 0.00000 0.00070 0.00070 2.05465 R7 3.29037 0.00091 0.00000 -0.01539 -0.01537 3.27500 R8 2.05395 0.00010 0.00000 0.00048 0.00048 2.05443 R9 2.05088 0.00023 0.00000 0.00091 0.00091 2.05179 R10 3.45566 0.00097 0.00000 -0.00125 -0.00123 3.45443 R11 3.24372 0.00006 0.00000 -0.04972 -0.04976 3.19396 R12 2.34532 0.00075 0.00000 0.00929 0.00931 2.35463 R13 2.26083 0.00013 0.00000 0.00019 0.00019 2.26102 R14 2.26195 0.00010 0.00000 0.00019 0.00019 2.26215 A1 1.93286 -0.00022 0.00000 0.00023 0.00022 1.93308 A2 1.93866 0.00011 0.00000 0.00150 0.00150 1.94016 A3 1.94305 -0.00014 0.00000 -0.00162 -0.00162 1.94143 A4 1.88094 0.00008 0.00000 0.00039 0.00039 1.88133 A5 1.88741 0.00014 0.00000 -0.00016 -0.00016 1.88725 A6 1.87851 0.00005 0.00000 -0.00033 -0.00033 1.87818 A7 2.13449 0.00002 0.00000 -0.00296 -0.00295 2.13154 A8 2.01173 -0.00005 0.00000 -0.00204 -0.00207 2.00967 A9 2.02214 0.00000 0.00000 -0.00014 -0.00014 2.02201 A10 2.02152 0.00015 0.00000 0.00016 0.00013 2.02165 A11 1.88890 -0.00004 0.00000 0.00731 0.00732 1.89622 A12 2.10020 -0.00010 0.00000 -0.00374 -0.00373 2.09647 A13 2.11598 0.00003 0.00000 -0.00008 -0.00008 2.11590 A14 1.82221 -0.00002 0.00000 0.00025 0.00022 1.82242 A15 2.01042 -0.00004 0.00000 -0.00100 -0.00111 2.00931 A16 1.94804 0.00043 0.00000 0.00775 0.00769 1.95573 A17 1.59066 0.00050 0.00000 0.00812 0.00815 1.59881 A18 1.95165 -0.00007 0.00000 0.00961 0.00958 1.96123 A19 1.60401 -0.00018 0.00000 0.00544 0.00544 1.60945 A20 1.93727 -0.00010 0.00000 -0.01756 -0.01747 1.91980 A21 1.87784 -0.00002 0.00000 0.01173 0.01168 1.88952 A22 1.85852 -0.00013 0.00000 0.01116 0.01111 1.86963 A23 2.06660 -0.00008 0.00000 0.00055 0.00035 2.06695 A24 2.05146 0.00011 0.00000 0.00065 0.00046 2.05192 A25 1.82397 -0.00012 0.00000 -0.00838 -0.00836 1.81562 A26 1.80079 0.00040 0.00000 -0.00431 -0.00430 1.79650 A27 2.16064 -0.00003 0.00000 0.00239 0.00206 2.16270 D1 1.54436 0.00022 0.00000 0.02838 0.02840 1.57276 D2 -1.07792 -0.00008 0.00000 0.03837 0.03836 -1.03955 D3 2.97452 0.00003 0.00000 0.02971 0.02970 3.00422 D4 -2.64935 0.00025 0.00000 0.03001 0.03002 -2.61933 D5 1.01155 -0.00005 0.00000 0.03999 0.03999 1.05154 D6 -1.21919 0.00006 0.00000 0.03133 0.03133 -1.18787 D7 -0.55617 0.00029 0.00000 0.02952 0.02953 -0.52664 D8 3.10474 -0.00001 0.00000 0.03950 0.03949 -3.13895 D9 0.87399 0.00010 0.00000 0.03084 0.03083 0.90482 D10 0.13917 -0.00059 0.00000 -0.00591 -0.00590 0.13327 D11 -2.63034 -0.00025 0.00000 0.00958 0.00957 -2.62077 D12 1.88490 -0.00003 0.00000 0.00275 0.00276 1.88766 D13 2.75876 -0.00034 0.00000 -0.01655 -0.01654 2.74222 D14 -0.01075 -0.00000 0.00000 -0.00106 -0.00107 -0.01182 D15 -1.77869 0.00022 0.00000 -0.00789 -0.00788 -1.78657 D16 -2.02736 -0.00005 0.00000 0.00025 0.00027 -2.02710 D17 2.27006 0.00015 0.00000 0.01270 0.01276 2.28283 D18 -0.07945 0.00029 0.00000 -0.00713 -0.00720 -0.08664 D19 1.96562 0.00005 0.00000 -0.00358 -0.00357 1.96205 D20 -0.02014 0.00025 0.00000 0.00887 0.00893 -0.01121 D21 -2.36965 0.00040 0.00000 -0.01096 -0.01103 -2.38068 D22 -2.76128 -0.00008 0.00000 0.01143 0.01139 -2.74989 D23 0.47804 -0.00015 0.00000 -0.02764 -0.02767 0.45037 D24 -0.48057 0.00018 0.00000 0.02511 0.02515 -0.45542 D25 2.75875 0.00011 0.00000 -0.01397 -0.01391 2.74484 Item Value Threshold Converged? Maximum Force 0.001615 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.043308 0.001800 NO RMS Displacement 0.012736 0.001200 NO Predicted change in Energy=-2.181034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023996 -0.030971 -0.038008 2 6 0 0.014254 0.042879 1.475852 3 6 0 1.227051 0.058855 2.195627 4 1 0 2.173686 0.142842 1.667669 5 1 0 1.292881 -0.355528 3.197040 6 1 0 -0.831225 -0.416287 1.982312 7 1 0 -0.052255 -1.075453 -0.376151 8 1 0 -0.910180 0.473566 -0.436025 9 1 0 0.856104 0.446817 -0.480738 10 5 0 0.274532 1.618393 2.149264 11 1 0 1.353559 1.642709 2.771893 12 1 0 -0.551908 1.806363 2.993796 13 1 0 0.476226 2.363732 1.234506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516143 0.000000 3 C 2.561701 1.410393 0.000000 4 H 2.787355 2.170238 1.087157 0.000000 5 H 3.507854 2.180850 1.085761 1.833894 0.000000 6 H 2.209475 1.087276 2.123150 3.072640 2.447669 7 H 1.098218 2.164488 3.088256 3.258260 3.885278 8 H 1.094668 2.166874 3.415455 3.747684 4.328977 9 H 1.094928 2.167977 2.729660 2.538518 3.789536 10 B 2.755663 1.733053 1.828005 2.452748 2.455857 11 H 3.548859 2.456200 1.690171 2.035072 2.043864 12 H 3.584176 2.394696 2.618311 3.457568 2.849268 13 H 2.757556 2.378661 2.607671 2.828666 3.451498 6 7 8 9 10 6 H 0.000000 7 H 2.569756 0.000000 8 H 2.578066 1.771746 0.000000 9 H 3.107836 1.775770 1.767053 0.000000 10 B 2.321744 3.706929 3.065598 2.937299 0.000000 11 H 3.104220 4.390319 4.096602 3.501032 1.246017 12 H 2.457903 4.462181 3.697077 3.987888 1.196482 13 H 3.161827 3.834254 2.878458 2.600180 1.197077 11 12 13 11 H 0.000000 12 H 1.925312 0.000000 13 H 1.911321 2.112539 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 -1.563432 0.089038 -0.143652 2 6 0 -0.199991 -0.118346 0.486199 3 6 0 0.805981 -0.884700 -0.138244 4 1 0 0.665062 -1.246144 -1.153828 5 1 0 1.545803 -1.424711 0.444789 6 1 0 -0.188278 -0.116943 1.573411 7 1 0 -2.261174 -0.698728 0.170459 8 1 0 -1.992197 1.052367 0.150380 9 1 0 -1.501821 0.073636 -1.236736 10 5 0 1.061839 0.924462 -0.082843 11 1 0 1.945130 0.253838 -0.650836 12 1 0 1.618761 1.392116 0.867266 13 1 0 0.604172 1.576303 -0.976509 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6481589 6.1388230 5.0548324 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 120.4355420591 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= 4.69D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509688/Gau-21368.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 0.003439 -0.000436 -0.001046 Ang= 0.41 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) = -144.535309525 A.U. after 10 cycles NFock= 10 Conv=0.87D-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 0.000212279 0.000215797 0.000011847 2 6 -0.000566532 -0.001031521 -0.000098553 3 6 0.001139977 0.001541242 0.000152327 4 1 0.000036710 -0.000892383 -0.000096442 5 1 -0.000225704 0.000091850 0.000053041 6 1 -0.000097540 0.000177325 -0.000123142 7 1 0.000029411 -0.000002236 0.000008621 8 1 0.000014145 0.000012509 0.000092993 9 1 0.000038599 -0.000010003 0.000004853 10 5 -0.000993032 0.000804718 -0.000671618 11 1 0.000438327 -0.000827872 0.000369109 12 1 0.000240772 -0.000122936 0.000272367 13 1 -0.000267410 0.000043510 0.000024598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001541242 RMS 0.000492021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687029 RMS 0.000204479 Search for a saddle point. Step number 10 out of a maximum of 76 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00934 0.00356 0.01647 0.03137 0.03963 Eigenvalues --- 0.04589 0.05632 0.05994 0.06008 0.06516 Eigenvalues --- 0.07352 0.07915 0.09263 0.10473 0.12269 Eigenvalues --- 0.12822 0.14328 0.15933 0.15972 0.15993 Eigenvalues --- 0.16436 0.17445 0.21222 0.24735 0.24784 Eigenvalues --- 0.32517 0.34780 0.34811 0.34852 0.35048 Eigenvalues --- 0.35084 0.35334 0.40119 Eigenvectors required to have negative eigenvalues: R11 D24 D23 R7 A20 1 -0.63721 0.29103 -0.28784 -0.25437 -0.19913 D22 D21 D25 D17 D13 1 0.16369 -0.16197 -0.16050 0.15159 -0.15141 RFO step: Lambda0=3.671258536D-05 Lambda=-2.76327088D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00657884 RMS(Int)= 0.00005497 Iteration 2 RMS(Cart)= 0.00004232 RMS(Int)= 0.00003512 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86509 -0.00014 0.00000 -0.00085 -0.00085 2.86425 R2 2.07533 -0.00000 0.00000 0.00002 0.00002 2.07535 R3 2.06862 -0.00004 0.00000 -0.00021 -0.00021 2.06841 R4 2.06911 0.00002 0.00000 -0.00011 -0.00011 2.06901 R5 2.66526 0.00044 0.00000 -0.00373 -0.00375 2.66151 R6 2.05465 -0.00006 0.00000 -0.00026 -0.00026 2.05439 R7 3.27500 0.00022 0.00000 0.01964 0.01964 3.29463 R8 2.05443 0.00001 0.00000 -0.00019 -0.00019 2.05424 R9 2.05179 0.00000 0.00000 -0.00020 -0.00020 2.05159 R10 3.45443 0.00040 0.00000 0.00700 0.00702 3.46145 R11 3.19396 -0.00058 0.00000 0.03650 0.03650 3.23046 R12 2.35463 0.00069 0.00000 -0.00263 -0.00262 2.35201 R13 2.26102 0.00001 0.00000 0.00035 0.00035 2.26137 R14 2.26215 -0.00004 0.00000 -0.00002 -0.00002 2.26213 A1 1.93308 0.00001 0.00000 -0.00156 -0.00156 1.93152 A2 1.94016 -0.00011 0.00000 0.00010 0.00010 1.94026 A3 1.94143 -0.00000 0.00000 0.00023 0.00023 1.94166 A4 1.88133 0.00006 0.00000 0.00028 0.00028 1.88162 A5 1.88725 -0.00001 0.00000 0.00018 0.00018 1.88742 A6 1.87818 0.00006 0.00000 0.00084 0.00084 1.87903 A7 2.13154 -0.00011 0.00000 0.00166 0.00164 2.13318 A8 2.00967 0.00012 0.00000 0.00210 0.00204 2.01170 A9 2.02201 0.00002 0.00000 -0.00456 -0.00455 2.01745 A10 2.02165 0.00002 0.00000 0.00370 0.00367 2.02532 A11 1.89622 -0.00014 0.00000 -0.00633 -0.00632 1.88989 A12 2.09647 0.00004 0.00000 0.00032 0.00030 2.09677 A13 2.11590 -0.00012 0.00000 -0.00103 -0.00100 2.11489 A14 1.82242 0.00013 0.00000 0.00155 0.00153 1.82395 A15 2.00931 -0.00004 0.00000 0.00154 0.00153 2.01084 A16 1.95573 0.00047 0.00000 0.00027 0.00026 1.95599 A17 1.59881 0.00038 0.00000 0.00154 0.00155 1.60036 A18 1.96123 -0.00013 0.00000 -0.00803 -0.00804 1.95319 A19 1.60945 -0.00020 0.00000 -0.00523 -0.00524 1.60421 A20 1.91980 -0.00040 0.00000 0.00961 0.00963 1.92944 A21 1.88952 -0.00002 0.00000 -0.00852 -0.00856 1.88096 A22 1.86963 0.00005 0.00000 -0.00868 -0.00869 1.86095 A23 2.06695 -0.00014 0.00000 -0.00285 -0.00296 2.06398 A24 2.05192 0.00010 0.00000 0.00215 0.00203 2.05396 A25 1.81562 -0.00001 0.00000 0.00353 0.00356 1.81917 A26 1.79650 0.00027 0.00000 0.00867 0.00867 1.80516 A27 2.16270 0.00004 0.00000 -0.00095 -0.00113 2.16157 D1 1.57276 0.00003 0.00000 0.01405 0.01406 1.58682 D2 -1.03955 -0.00006 0.00000 -0.00217 -0.00217 -1.04173 D3 3.00422 0.00002 0.00000 0.00961 0.00960 3.01382 D4 -2.61933 0.00004 0.00000 0.01344 0.01345 -2.60588 D5 1.05154 -0.00005 0.00000 -0.00278 -0.00279 1.04876 D6 -1.18787 0.00003 0.00000 0.00900 0.00899 -1.17888 D7 -0.52664 0.00003 0.00000 0.01472 0.01473 -0.51191 D8 -3.13895 -0.00005 0.00000 -0.00150 -0.00150 -3.14045 D9 0.90482 0.00002 0.00000 0.01028 0.01027 0.91510 D10 0.13327 -0.00047 0.00000 -0.01016 -0.01017 0.12310 D11 -2.62077 -0.00011 0.00000 -0.01299 -0.01300 -2.63377 D12 1.88766 0.00008 0.00000 -0.00719 -0.00719 1.88047 D13 2.74222 -0.00036 0.00000 0.00571 0.00572 2.74794 D14 -0.01182 0.00000 0.00000 0.00288 0.00289 -0.00893 D15 -1.78657 0.00020 0.00000 0.00868 0.00870 -1.77787 D16 -2.02710 0.00006 0.00000 -0.00107 -0.00106 -2.02815 D17 2.28283 0.00029 0.00000 -0.00561 -0.00557 2.27726 D18 -0.08664 0.00021 0.00000 0.00913 0.00910 -0.07754 D19 1.96205 0.00001 0.00000 0.00593 0.00592 1.96797 D20 -0.01121 0.00024 0.00000 0.00139 0.00141 -0.00980 D21 -2.38068 0.00016 0.00000 0.01613 0.01608 -2.36460 D22 -2.74989 -0.00002 0.00000 -0.01072 -0.01071 -2.76060 D23 0.45037 -0.00017 0.00000 0.01910 0.01910 0.46947 D24 -0.45542 0.00024 0.00000 -0.01558 -0.01555 -0.47098 D25 2.74484 0.00009 0.00000 0.01424 0.01426 2.75910 Item Value Threshold Converged? Maximum Force 0.000687 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.027968 0.001800 NO RMS Displacement 0.006580 0.001200 NO Predicted change in Energy= 4.592750D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023088 -0.030802 -0.038381 2 6 0 0.017234 0.035853 1.475312 3 6 0 1.228226 0.055135 2.194162 4 1 0 2.174966 0.137476 1.666338 5 1 0 1.292418 -0.353204 3.198048 6 1 0 -0.831667 -0.415940 1.982379 7 1 0 -0.060510 -1.074011 -0.379586 8 1 0 -0.905548 0.482421 -0.433253 9 1 0 0.860805 0.440823 -0.480020 10 5 0 0.278637 1.620941 2.152631 11 1 0 1.355254 1.657509 2.776058 12 1 0 -0.554141 1.800944 2.992920 13 1 0 0.466143 2.360772 1.230429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515695 0.000000 3 C 2.560746 1.408410 0.000000 4 H 2.786723 2.168553 1.087058 0.000000 5 H 3.508414 2.178366 1.085655 1.834610 0.000000 6 H 2.210340 1.087138 2.123658 3.073434 2.448167 7 H 1.098229 2.162981 3.091923 3.263565 3.892228 8 H 1.094558 2.166465 3.411580 3.743906 4.326161 9 H 1.094871 2.167703 2.726721 2.534934 3.787473 10 B 2.760402 1.743444 1.831718 2.456260 2.453140 11 H 3.559674 2.472247 1.709485 2.052780 2.055478 12 H 3.581354 2.396905 2.619675 3.460488 2.844682 13 H 2.751155 2.380491 2.612569 2.837805 3.452524 6 7 8 9 10 6 H 0.000000 7 H 2.570334 0.000000 8 H 2.578331 1.771849 0.000000 9 H 3.108362 1.775846 1.767461 0.000000 10 B 2.326079 3.713476 3.063546 2.943204 0.000000 11 H 3.116367 4.407230 4.097772 3.510961 1.244630 12 H 2.452099 4.459017 3.687906 3.989150 1.196665 13 H 3.155927 3.829784 2.859647 2.601461 1.197066 11 12 13 11 H 0.000000 12 H 1.927017 0.000000 13 H 1.916786 2.112052 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 -1.563213 0.092819 -0.144289 2 6 0 -0.202392 -0.124693 0.486732 3 6 0 0.802650 -0.887023 -0.139656 4 1 0 0.661019 -1.247427 -1.155405 5 1 0 1.545628 -1.423814 0.442140 6 1 0 -0.188627 -0.117938 1.573762 7 1 0 -2.266983 -0.688248 0.173119 8 1 0 -1.983681 1.060605 0.146664 9 1 0 -1.501615 0.072500 -1.237237 10 5 0 1.068219 0.924452 -0.082863 11 1 0 1.955388 0.265276 -0.655159 12 1 0 1.616874 1.386867 0.874820 13 1 0 0.598628 1.583304 -0.965112 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6147373 6.1301834 5.0449678 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 120.3432544447 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= 4.67D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509688/Gau-21368.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001203 0.000109 0.000914 Ang= -0.17 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) = -144.535313667 A.U. after 10 cycles NFock= 10 Conv=0.70D-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 0.000092987 0.000239972 0.000080442 2 6 0.000162815 -0.000757468 0.000246448 3 6 -0.000023066 0.000513445 -0.000404866 4 1 0.000023188 -0.000430217 0.000029011 5 1 -0.000149073 0.000185202 0.000067741 6 1 -0.000072742 0.000164139 -0.000105523 7 1 0.000024023 -0.000000096 0.000015472 8 1 -0.000000238 0.000001280 0.000008103 9 1 0.000021009 0.000001391 0.000013493 10 5 0.000015856 0.000494521 -0.000150178 11 1 0.000010589 -0.000165705 0.000066541 12 1 0.000125093 -0.000214884 0.000115181 13 1 -0.000230442 -0.000031579 0.000018135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757468 RMS 0.000219738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285237 RMS 0.000098963 Search for a saddle point. Step number 11 out of a maximum of 76 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 --- -0.00953 0.00353 0.01369 0.03066 0.03902 Eigenvalues --- 0.04477 0.05561 0.05994 0.06006 0.06501 Eigenvalues --- 0.07333 0.07672 0.09249 0.10467 0.12099 Eigenvalues --- 0.12798 0.14297 0.15912 0.15962 0.15994 Eigenvalues --- 0.16439 0.17446 0.21178 0.24733 0.24781 Eigenvalues --- 0.32582 0.34778 0.34811 0.34853 0.35047 Eigenvalues --- 0.35083 0.35333 0.39980 Eigenvectors required to have negative eigenvalues: R11 D23 D24 R7 A20 1 -0.61959 -0.29756 0.27934 -0.26225 -0.19114 D21 D25 D11 D22 A21 1 -0.18079 -0.17568 0.16753 0.15746 0.13767 RFO step: Lambda0=1.580686562D-06 Lambda=-1.47700401D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00510399 RMS(Int)= 0.00002084 Iteration 2 RMS(Cart)= 0.00002027 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86425 -0.00013 0.00000 -0.00008 -0.00008 2.86417 R2 2.07535 -0.00001 0.00000 0.00001 0.00001 2.07537 R3 2.06841 -0.00000 0.00000 -0.00001 -0.00001 2.06841 R4 2.06901 0.00001 0.00000 0.00012 0.00012 2.06913 R5 2.66151 -0.00028 0.00000 0.00035 0.00035 2.66186 R6 2.05439 -0.00006 0.00000 -0.00024 -0.00024 2.05415 R7 3.29463 0.00010 0.00000 -0.00141 -0.00141 3.29322 R8 2.05424 -0.00003 0.00000 -0.00009 -0.00009 2.05416 R9 2.05159 -0.00002 0.00000 -0.00004 -0.00004 2.05155 R10 3.46145 0.00004 0.00000 -0.00091 -0.00092 3.46053 R11 3.23046 -0.00006 0.00000 -0.01134 -0.01134 3.21912 R12 2.35201 0.00004 0.00000 0.00196 0.00196 2.35397 R13 2.26137 -0.00004 0.00000 -0.00026 -0.00026 2.26111 R14 2.26213 -0.00007 0.00000 -0.00051 -0.00051 2.26162 A1 1.93152 -0.00002 0.00000 0.00022 0.00022 1.93175 A2 1.94026 0.00000 0.00000 0.00041 0.00041 1.94067 A3 1.94166 -0.00003 0.00000 -0.00030 -0.00030 1.94136 A4 1.88162 0.00002 0.00000 0.00007 0.00007 1.88169 A5 1.88742 0.00001 0.00000 -0.00030 -0.00030 1.88712 A6 1.87903 0.00002 0.00000 -0.00012 -0.00012 1.87891 A7 2.13318 -0.00004 0.00000 -0.00184 -0.00185 2.13133 A8 2.01170 0.00009 0.00000 0.00099 0.00099 2.01269 A9 2.01745 -0.00003 0.00000 -0.00107 -0.00107 2.01638 A10 2.02532 -0.00001 0.00000 0.00138 0.00138 2.02670 A11 1.88989 -0.00010 0.00000 -0.00006 -0.00007 1.88983 A12 2.09677 0.00005 0.00000 -0.00047 -0.00047 2.09630 A13 2.11489 -0.00009 0.00000 -0.00111 -0.00112 2.11378 A14 1.82395 0.00008 0.00000 0.00131 0.00131 1.82526 A15 2.01084 -0.00000 0.00000 -0.00014 -0.00015 2.01069 A16 1.95599 0.00021 0.00000 0.00565 0.00566 1.96165 A17 1.60036 0.00016 0.00000 0.00298 0.00298 1.60334 A18 1.95319 -0.00017 0.00000 -0.00154 -0.00155 1.95164 A19 1.60421 -0.00012 0.00000 0.00043 0.00044 1.60465 A20 1.92944 -0.00015 0.00000 -0.00456 -0.00456 1.92488 A21 1.88096 -0.00010 0.00000 0.00205 0.00206 1.88302 A22 1.86095 0.00006 0.00000 0.00074 0.00074 1.86168 A23 2.06398 -0.00018 0.00000 -0.00395 -0.00396 2.06003 A24 2.05396 0.00011 0.00000 0.00296 0.00296 2.05691 A25 1.81917 -0.00001 0.00000 -0.00212 -0.00213 1.81705 A26 1.80516 0.00010 0.00000 0.00132 0.00132 1.80648 A27 2.16157 0.00006 0.00000 0.00145 0.00144 2.16301 D1 1.58682 0.00001 0.00000 0.01103 0.01103 1.59784 D2 -1.04173 -0.00007 0.00000 0.00947 0.00947 -1.03225 D3 3.01382 0.00002 0.00000 0.00965 0.00965 3.02347 D4 -2.60588 0.00002 0.00000 0.01153 0.01153 -2.59435 D5 1.04876 -0.00006 0.00000 0.00998 0.00998 1.05874 D6 -1.17888 0.00004 0.00000 0.01015 0.01015 -1.16872 D7 -0.51191 0.00003 0.00000 0.01146 0.01146 -0.50045 D8 -3.14045 -0.00005 0.00000 0.00991 0.00991 -3.13055 D9 0.91510 0.00004 0.00000 0.01008 0.01008 0.92518 D10 0.12310 -0.00029 0.00000 -0.00790 -0.00789 0.11521 D11 -2.63377 -0.00015 0.00000 -0.00264 -0.00264 -2.63641 D12 1.88047 -0.00002 0.00000 -0.00361 -0.00362 1.87685 D13 2.74794 -0.00018 0.00000 -0.00645 -0.00645 2.74150 D14 -0.00893 -0.00004 0.00000 -0.00119 -0.00119 -0.01012 D15 -1.77787 0.00008 0.00000 -0.00216 -0.00217 -1.78004 D16 -2.02815 0.00004 0.00000 0.00553 0.00553 -2.02262 D17 2.27726 0.00018 0.00000 0.00925 0.00925 2.28651 D18 -0.07754 0.00012 0.00000 0.00531 0.00530 -0.07224 D19 1.96797 0.00004 0.00000 0.00513 0.00512 1.97310 D20 -0.00980 0.00018 0.00000 0.00884 0.00884 -0.00095 D21 -2.36460 0.00012 0.00000 0.00490 0.00490 -2.35970 D22 -2.76060 -0.00004 0.00000 0.00447 0.00446 -2.75614 D23 0.46947 0.00006 0.00000 -0.00110 -0.00110 0.46837 D24 -0.47098 -0.00000 0.00000 0.00793 0.00793 -0.46305 D25 2.75910 0.00010 0.00000 0.00236 0.00236 2.76146 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.017809 0.001800 NO RMS Displacement 0.005103 0.001200 NO Predicted change in Energy=-6.606004D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021388 -0.030694 -0.037920 2 6 0 0.016939 0.035436 1.475803 3 6 0 1.228501 0.057708 2.193971 4 1 0 2.174774 0.135467 1.664711 5 1 0 1.292692 -0.348991 3.198497 6 1 0 -0.831511 -0.417297 1.982517 7 1 0 -0.066800 -1.073448 -0.379568 8 1 0 -0.898539 0.490136 -0.434646 9 1 0 0.867461 0.433424 -0.477724 10 5 0 0.275197 1.620677 2.152048 11 1 0 1.355959 1.655608 2.770451 12 1 0 -0.551275 1.798120 2.998886 13 1 0 0.456719 2.361771 1.230010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515652 0.000000 3 C 2.559565 1.408596 0.000000 4 H 2.783826 2.168396 1.087012 0.000000 5 H 3.507494 2.177844 1.085633 1.834467 0.000000 6 H 2.210866 1.087012 2.124616 3.073158 2.448574 7 H 1.098236 2.163109 3.095226 3.265763 3.895589 8 H 1.094554 2.166718 3.408946 3.738762 4.324969 9 H 1.094936 2.167498 2.722033 2.527424 3.782538 10 B 2.758794 1.742697 1.831234 2.460028 2.451519 11 H 3.553540 2.468612 1.703484 2.050353 2.050767 12 H 3.584346 2.397854 2.616204 3.460604 2.837278 13 H 2.749568 2.380264 2.614111 2.845542 3.452829 6 7 8 9 10 6 H 0.000000 7 H 2.568027 0.000000 8 H 2.582751 1.771897 0.000000 9 H 3.108539 1.775709 1.767435 0.000000 10 B 2.325271 3.712728 3.057247 2.945512 0.000000 11 H 3.114933 4.403932 4.088243 3.504711 1.245668 12 H 2.453491 4.460334 3.690604 3.995250 1.196527 13 H 3.154208 3.829562 2.847951 2.608369 1.196797 11 12 13 11 H 0.000000 12 H 1.926145 0.000000 13 H 1.918399 2.112505 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 -1.562441 0.092458 -0.144037 2 6 0 -0.201905 -0.123998 0.487855 3 6 0 0.802577 -0.886339 -0.139835 4 1 0 0.656460 -1.252285 -1.152914 5 1 0 1.546924 -1.421112 0.442028 6 1 0 -0.187515 -0.115662 1.574740 7 1 0 -2.269137 -0.682489 0.181786 8 1 0 -1.978969 1.064909 0.136842 9 1 0 -1.501739 0.060349 -1.236817 10 5 0 1.067098 0.924817 -0.083643 11 1 0 1.949386 0.260815 -0.660148 12 1 0 1.623805 1.382415 0.871533 13 1 0 0.595901 1.586249 -0.962736 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6163589 6.1351999 5.0493027 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 120.3695136060 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= 4.66D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509688/Gau-21368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000880 -0.000400 0.000143 Ang= 0.11 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) = -144.535323309 A.U. after 8 cycles NFock= 8 Conv=0.75D-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 -0.000001189 0.000091850 0.000002446 2 6 -0.000036240 -0.000274990 0.000079322 3 6 0.000053208 0.000358929 -0.000089058 4 1 0.000072194 -0.000243287 0.000057176 5 1 -0.000066898 0.000099838 0.000082452 6 1 -0.000070729 0.000081424 -0.000073840 7 1 0.000055547 0.000004644 -0.000006847 8 1 -0.000022081 -0.000041766 -0.000003583 9 1 -0.000011567 0.000034483 0.000012124 10 5 0.000038085 0.000122405 -0.000073972 11 1 0.000031513 -0.000137694 -0.000102188 12 1 0.000041789 -0.000143932 0.000076025 13 1 -0.000083633 0.000048097 0.000039945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358929 RMS 0.000105681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166794 RMS 0.000061494 Search for a saddle point. Step number 12 out of a maximum of 76 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 --- -0.00945 0.00479 0.00995 0.02995 0.03850 Eigenvalues --- 0.04285 0.05518 0.05990 0.06005 0.06342 Eigenvalues --- 0.07305 0.07402 0.09238 0.10466 0.11999 Eigenvalues --- 0.12788 0.14284 0.15808 0.15951 0.15995 Eigenvalues --- 0.16444 0.17423 0.21138 0.24732 0.24777 Eigenvalues --- 0.32643 0.34777 0.34811 0.34855 0.35046 Eigenvalues --- 0.35082 0.35332 0.39889 Eigenvectors required to have negative eigenvalues: R11 D24 D23 R7 A20 1 -0.62943 0.29200 -0.28699 -0.25872 -0.19507 D22 D25 D21 D11 D17 1 0.16787 -0.16286 -0.15923 0.15260 0.14957 RFO step: Lambda0=4.040457589D-07 Lambda=-7.98727649D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00358813 RMS(Int)= 0.00001156 Iteration 2 RMS(Cart)= 0.00001103 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86417 -0.00001 0.00000 0.00010 0.00010 2.86426 R2 2.07537 -0.00000 0.00000 0.00003 0.00003 2.07540 R3 2.06841 -0.00000 0.00000 0.00000 0.00000 2.06841 R4 2.06913 0.00000 0.00000 -0.00002 -0.00002 2.06911 R5 2.66186 0.00006 0.00000 -0.00044 -0.00044 2.66142 R6 2.05415 -0.00001 0.00000 -0.00015 -0.00015 2.05400 R7 3.29322 0.00004 0.00000 0.00315 0.00315 3.29637 R8 2.05416 0.00002 0.00000 0.00001 0.00001 2.05416 R9 2.05155 0.00003 0.00000 0.00008 0.00008 2.05163 R10 3.46053 -0.00002 0.00000 -0.00006 -0.00007 3.46046 R11 3.21912 -0.00014 0.00000 0.00151 0.00151 3.22063 R12 2.35397 0.00000 0.00000 -0.00038 -0.00038 2.35360 R13 2.26111 0.00000 0.00000 0.00001 0.00001 2.26112 R14 2.26162 -0.00001 0.00000 -0.00025 -0.00025 2.26137 A1 1.93175 0.00001 0.00000 0.00004 0.00004 1.93179 A2 1.94067 0.00001 0.00000 0.00052 0.00052 1.94118 A3 1.94136 -0.00003 0.00000 -0.00026 -0.00026 1.94109 A4 1.88169 -0.00001 0.00000 -0.00010 -0.00010 1.88158 A5 1.88712 -0.00000 0.00000 -0.00020 -0.00020 1.88692 A6 1.87891 0.00001 0.00000 -0.00001 -0.00001 1.87890 A7 2.13133 0.00006 0.00000 -0.00062 -0.00062 2.13071 A8 2.01269 0.00000 0.00000 0.00063 0.00063 2.01332 A9 2.01638 0.00005 0.00000 -0.00114 -0.00114 2.01524 A10 2.02670 -0.00005 0.00000 0.00183 0.00183 2.02853 A11 1.88983 -0.00007 0.00000 -0.00137 -0.00137 1.88846 A12 2.09630 0.00007 0.00000 0.00040 0.00039 2.09669 A13 2.11378 -0.00005 0.00000 -0.00056 -0.00055 2.11322 A14 1.82526 0.00003 0.00000 0.00102 0.00101 1.82627 A15 2.01069 -0.00003 0.00000 -0.00024 -0.00024 2.01045 A16 1.96165 0.00017 0.00000 0.00384 0.00384 1.96549 A17 1.60334 0.00005 0.00000 -0.00004 -0.00004 1.60330 A18 1.95164 -0.00012 0.00000 -0.00392 -0.00392 1.94772 A19 1.60465 -0.00004 0.00000 0.00004 0.00004 1.60469 A20 1.92488 -0.00004 0.00000 0.00016 0.00015 1.92502 A21 1.88302 -0.00011 0.00000 -0.00060 -0.00060 1.88242 A22 1.86168 0.00008 0.00000 -0.00191 -0.00190 1.85978 A23 2.06003 -0.00016 0.00000 -0.00471 -0.00471 2.05532 A24 2.05691 0.00013 0.00000 0.00375 0.00375 2.06066 A25 1.81705 0.00005 0.00000 0.00047 0.00047 1.81752 A26 1.80648 -0.00002 0.00000 0.00139 0.00139 1.80787 A27 2.16301 0.00004 0.00000 0.00069 0.00068 2.16369 D1 1.59784 -0.00003 0.00000 0.00329 0.00329 1.60114 D2 -1.03225 -0.00006 0.00000 -0.00116 -0.00116 -1.03342 D3 3.02347 -0.00002 0.00000 0.00134 0.00134 3.02481 D4 -2.59435 -0.00002 0.00000 0.00353 0.00353 -2.59082 D5 1.05874 -0.00005 0.00000 -0.00093 -0.00093 1.05781 D6 -1.16872 -0.00001 0.00000 0.00157 0.00157 -1.16715 D7 -0.50045 -0.00002 0.00000 0.00369 0.00369 -0.49676 D8 -3.13055 -0.00005 0.00000 -0.00076 -0.00076 -3.13131 D9 0.92518 -0.00001 0.00000 0.00174 0.00174 0.92691 D10 0.11521 -0.00015 0.00000 -0.00690 -0.00690 0.10831 D11 -2.63641 -0.00009 0.00000 -0.00564 -0.00564 -2.64205 D12 1.87685 -0.00004 0.00000 -0.00615 -0.00615 1.87070 D13 2.74150 -0.00010 0.00000 -0.00274 -0.00274 2.73876 D14 -0.01012 -0.00004 0.00000 -0.00148 -0.00148 -0.01160 D15 -1.78004 0.00001 0.00000 -0.00200 -0.00199 -1.78203 D16 -2.02262 0.00005 0.00000 0.00707 0.00707 -2.01556 D17 2.28651 0.00007 0.00000 0.00676 0.00676 2.29327 D18 -0.07224 0.00005 0.00000 0.00777 0.00777 -0.06447 D19 1.97310 0.00006 0.00000 0.00842 0.00842 1.98151 D20 -0.00095 0.00009 0.00000 0.00811 0.00811 0.00716 D21 -2.35970 0.00006 0.00000 0.00912 0.00912 -2.35058 D22 -2.75614 0.00002 0.00000 0.00277 0.00277 -2.75337 D23 0.46837 0.00002 0.00000 0.00620 0.00621 0.47458 D24 -0.46305 0.00001 0.00000 0.00233 0.00233 -0.46072 D25 2.76146 0.00001 0.00000 0.00577 0.00577 2.76723 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.015588 0.001800 NO RMS Displacement 0.003588 0.001200 NO Predicted change in Energy=-3.791356D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020273 -0.030416 -0.038071 2 6 0 0.016695 0.034144 1.475804 3 6 0 1.227870 0.057632 2.194134 4 1 0 2.174666 0.131046 1.665181 5 1 0 1.290680 -0.345524 3.200221 6 1 0 -0.833190 -0.416525 1.981783 7 1 0 -0.067036 -1.072758 -0.380850 8 1 0 -0.895912 0.492296 -0.435661 9 1 0 0.870031 0.432403 -0.476274 10 5 0 0.275108 1.620903 2.152734 11 1 0 1.359081 1.658109 2.764953 12 1 0 -0.547460 1.794968 3.004071 13 1 0 0.448471 2.361640 1.229012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515702 0.000000 3 C 2.558975 1.408365 0.000000 4 H 2.782965 2.168431 1.087016 0.000000 5 H 3.507767 2.177338 1.085676 1.834366 0.000000 6 H 2.211272 1.086932 2.125531 3.073641 2.449583 7 H 1.098253 2.163194 3.095982 3.265060 3.898248 8 H 1.094554 2.167130 3.408108 3.737979 4.324670 9 H 1.094927 2.167349 2.720218 2.525613 3.781367 10 B 2.759299 1.744366 1.831198 2.462865 2.448561 11 H 3.551152 2.470054 1.704283 2.051000 2.051508 12 H 3.586723 2.398827 2.612687 3.459947 2.828241 13 H 2.747208 2.380037 2.616749 2.854040 3.453074 6 7 8 9 10 6 H 0.000000 7 H 2.568982 0.000000 8 H 2.583394 1.771844 0.000000 9 H 3.108647 1.775587 1.767425 0.000000 10 B 2.325652 3.713747 3.056931 2.945870 0.000000 11 H 3.118255 4.403126 4.085100 3.499583 1.245470 12 H 2.453042 4.462325 3.694608 3.997333 1.196533 13 H 3.150797 3.827857 2.841294 2.609151 1.196666 11 12 13 11 H 0.000000 12 H 1.926346 0.000000 13 H 1.919188 2.112778 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 -1.562225 0.092885 -0.144072 2 6 0 -0.202207 -0.124818 0.488629 3 6 0 0.802029 -0.886215 -0.140080 4 1 0 0.653855 -1.255768 -1.151554 5 1 0 1.548858 -1.418008 0.441414 6 1 0 -0.187360 -0.114143 1.575407 7 1 0 -2.270237 -0.680602 0.182419 8 1 0 -1.977769 1.066293 0.134944 9 1 0 -1.500941 0.058885 -1.236754 10 5 0 1.068025 0.924691 -0.083957 11 1 0 1.946080 0.261621 -0.667525 12 1 0 1.629411 1.376197 0.871386 13 1 0 0.592396 1.590957 -0.956812 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6155502 6.1342328 5.0491788 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 120.3635403277 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= 4.66D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509688/Gau-21368.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000112 -0.000228 0.000178 Ang= -0.04 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) = -144.535328634 A.U. after 8 cycles NFock= 8 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 -0.000010594 0.000007158 0.000017602 2 6 0.000041979 -0.000007167 -0.000013431 3 6 -0.000050539 0.000059769 -0.000074117 4 1 0.000042969 -0.000106235 0.000047801 5 1 -0.000047898 0.000064266 0.000031088 6 1 -0.000026335 0.000048469 -0.000015524 7 1 0.000055817 0.000000334 0.000006420 8 1 -0.000026368 -0.000041769 0.000030401 9 1 -0.000012681 0.000043692 -0.000000636 10 5 0.000032278 -0.000067404 0.000080197 11 1 0.000027669 -0.000001045 -0.000139832 12 1 -0.000021492 -0.000063488 -0.000007591 13 1 -0.000004804 0.000063420 0.000037623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139832 RMS 0.000048336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102269 RMS 0.000042598 Search for a saddle point. Step number 13 out of a maximum of 76 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 --- -0.00889 0.00377 0.00589 0.02955 0.03758 Eigenvalues --- 0.04202 0.05500 0.05986 0.06005 0.06284 Eigenvalues --- 0.07261 0.07343 0.09226 0.10471 0.11954 Eigenvalues --- 0.12781 0.14271 0.15687 0.15948 0.15994 Eigenvalues --- 0.16442 0.17417 0.21088 0.24731 0.24775 Eigenvalues --- 0.32689 0.34776 0.34811 0.34857 0.35044 Eigenvalues --- 0.35081 0.35332 0.39807 Eigenvectors required to have negative eigenvalues: R11 D24 D23 R7 A20 1 -0.62847 0.29602 -0.28503 -0.25779 -0.19608 D22 D25 D17 D21 D11 1 0.17025 -0.15927 0.15743 -0.15451 0.15382 RFO step: Lambda0=5.616948704D-09 Lambda=-5.76253988D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00427386 RMS(Int)= 0.00001353 Iteration 2 RMS(Cart)= 0.00001331 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86426 -0.00005 0.00000 -0.00002 -0.00002 2.86424 R2 2.07540 -0.00000 0.00000 0.00005 0.00005 2.07544 R3 2.06841 -0.00001 0.00000 -0.00000 -0.00000 2.06840 R4 2.06911 0.00001 0.00000 -0.00001 -0.00001 2.06910 R5 2.66142 -0.00003 0.00000 -0.00025 -0.00025 2.66118 R6 2.05400 -0.00001 0.00000 -0.00009 -0.00009 2.05391 R7 3.29637 -0.00001 0.00000 0.00044 0.00045 3.29682 R8 2.05416 0.00001 0.00000 0.00002 0.00002 2.05418 R9 2.05163 0.00000 0.00000 -0.00000 -0.00000 2.05163 R10 3.46046 -0.00004 0.00000 -0.00054 -0.00055 3.45991 R11 3.22063 -0.00004 0.00000 -0.00083 -0.00082 3.21980 R12 2.35360 -0.00004 0.00000 -0.00024 -0.00024 2.35336 R13 2.26112 0.00000 0.00000 -0.00002 -0.00002 2.26111 R14 2.26137 0.00001 0.00000 -0.00008 -0.00008 2.26129 A1 1.93179 -0.00000 0.00000 0.00023 0.00023 1.93202 A2 1.94118 -0.00004 0.00000 -0.00022 -0.00022 1.94096 A3 1.94109 0.00000 0.00000 0.00004 0.00004 1.94114 A4 1.88158 0.00002 0.00000 -0.00001 -0.00001 1.88158 A5 1.88692 0.00000 0.00000 -0.00004 -0.00004 1.88688 A6 1.87890 0.00002 0.00000 -0.00001 -0.00001 1.87889 A7 2.13071 0.00006 0.00000 -0.00093 -0.00093 2.12978 A8 2.01332 0.00000 0.00000 0.00029 0.00028 2.01360 A9 2.01524 0.00006 0.00000 0.00032 0.00032 2.01557 A10 2.02853 -0.00006 0.00000 0.00104 0.00104 2.02957 A11 1.88846 -0.00006 0.00000 -0.00080 -0.00079 1.88766 A12 2.09669 0.00006 0.00000 0.00047 0.00046 2.09715 A13 2.11322 -0.00005 0.00000 -0.00036 -0.00036 2.11286 A14 1.82627 0.00001 0.00000 0.00030 0.00028 1.82655 A15 2.01045 -0.00002 0.00000 -0.00026 -0.00025 2.01020 A16 1.96549 0.00010 0.00000 0.00333 0.00333 1.96881 A17 1.60330 0.00000 0.00000 -0.00151 -0.00150 1.60180 A18 1.94772 -0.00009 0.00000 -0.00316 -0.00316 1.94456 A19 1.60469 0.00000 0.00000 0.00155 0.00155 1.60625 A20 1.92502 -0.00000 0.00000 -0.00036 -0.00038 1.92464 A21 1.88242 -0.00007 0.00000 0.00089 0.00089 1.88331 A22 1.85978 0.00008 0.00000 -0.00120 -0.00120 1.85859 A23 2.05532 -0.00009 0.00000 -0.00397 -0.00397 2.05135 A24 2.06066 0.00009 0.00000 0.00359 0.00359 2.06426 A25 1.81752 0.00008 0.00000 0.00102 0.00102 1.81854 A26 1.80787 -0.00008 0.00000 -0.00079 -0.00079 1.80709 A27 2.16369 -0.00000 0.00000 0.00035 0.00035 2.16404 D1 1.60114 -0.00005 0.00000 -0.00692 -0.00692 1.59422 D2 -1.03342 -0.00004 0.00000 -0.00807 -0.00807 -1.04148 D3 3.02481 -0.00000 0.00000 -0.00748 -0.00748 3.01732 D4 -2.59082 -0.00005 0.00000 -0.00692 -0.00692 -2.59774 D5 1.05781 -0.00004 0.00000 -0.00807 -0.00807 1.04975 D6 -1.16715 -0.00001 0.00000 -0.00748 -0.00749 -1.17464 D7 -0.49676 -0.00005 0.00000 -0.00705 -0.00705 -0.50381 D8 -3.13131 -0.00004 0.00000 -0.00820 -0.00820 -3.13951 D9 0.92691 -0.00001 0.00000 -0.00762 -0.00762 0.91929 D10 0.10831 -0.00006 0.00000 -0.00367 -0.00367 0.10463 D11 -2.64205 -0.00004 0.00000 -0.00318 -0.00318 -2.64523 D12 1.87070 -0.00003 0.00000 -0.00514 -0.00514 1.86556 D13 2.73876 -0.00005 0.00000 -0.00272 -0.00272 2.73603 D14 -0.01160 -0.00003 0.00000 -0.00223 -0.00223 -0.01383 D15 -1.78203 -0.00002 0.00000 -0.00419 -0.00419 -1.78622 D16 -2.01556 0.00006 0.00000 0.00899 0.00899 -2.00657 D17 2.29327 0.00000 0.00000 0.00749 0.00749 2.30076 D18 -0.06447 0.00000 0.00000 0.00728 0.00728 -0.05719 D19 1.98151 0.00006 0.00000 0.00905 0.00905 1.99056 D20 0.00716 0.00001 0.00000 0.00755 0.00755 0.01470 D21 -2.35058 0.00001 0.00000 0.00734 0.00734 -2.34325 D22 -2.75337 0.00001 0.00000 0.00455 0.00455 -2.74882 D23 0.47458 0.00001 0.00000 0.00482 0.00482 0.47940 D24 -0.46072 -0.00000 0.00000 0.00432 0.00431 -0.45641 D25 2.76723 -0.00000 0.00000 0.00458 0.00458 2.77181 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.014045 0.001800 NO RMS Displacement 0.004274 0.001200 NO Predicted change in Energy=-2.878311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019277 -0.030106 -0.038280 2 6 0 0.015503 0.034614 1.475629 3 6 0 1.226186 0.056781 2.194571 4 1 0 2.173782 0.125574 1.666411 5 1 0 1.286881 -0.343758 3.201831 6 1 0 -0.836022 -0.413945 1.980619 7 1 0 -0.059604 -1.072633 -0.381394 8 1 0 -0.897515 0.487601 -0.436679 9 1 0 0.868773 0.437980 -0.475447 10 5 0 0.275583 1.621030 2.153332 11 1 0 1.363477 1.658811 2.758262 12 1 0 -0.542309 1.793971 3.009379 13 1 0 0.443272 2.361997 1.228804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515692 0.000000 3 C 2.558194 1.408234 0.000000 4 H 2.782034 2.168603 1.087025 0.000000 5 H 3.507528 2.177003 1.085674 1.834225 0.000000 6 H 2.211415 1.086882 2.126043 3.073878 2.450102 7 H 1.098278 2.163370 3.092641 3.258407 3.896637 8 H 1.094552 2.166961 3.408693 3.739909 4.324523 9 H 1.094921 2.167365 2.720671 2.527489 3.782632 10 B 2.759775 1.744602 1.830907 2.465085 2.445908 11 H 3.547548 2.469857 1.703847 2.049280 2.052536 12 H 3.590132 2.399766 2.609467 3.458940 2.820082 13 H 2.746199 2.379205 2.619099 2.861425 3.453350 6 7 8 9 10 6 H 0.000000 7 H 2.572119 0.000000 8 H 2.580677 1.771858 0.000000 9 H 3.108755 1.775579 1.767410 0.000000 10 B 2.325213 3.713893 3.060878 2.943121 0.000000 11 H 3.120711 4.398111 4.085519 3.491709 1.245344 12 H 2.453468 4.466291 3.702443 3.996733 1.196525 13 H 3.147645 3.826526 2.843396 2.605256 1.196622 11 12 13 11 H 0.000000 12 H 1.927006 0.000000 13 H 1.918460 2.112930 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 -1.562070 0.093124 -0.144067 2 6 0 -0.202227 -0.124272 0.489091 3 6 0 0.801206 -0.886296 -0.139848 4 1 0 0.651368 -1.259208 -1.149852 5 1 0 1.549673 -1.415758 0.441664 6 1 0 -0.187147 -0.111841 1.575797 7 1 0 -2.268496 -0.684067 0.177106 8 1 0 -1.980498 1.063835 0.139980 9 1 0 -1.499379 0.065525 -1.236843 10 5 0 1.068956 0.924074 -0.084234 11 1 0 1.941405 0.260834 -0.675695 12 1 0 1.636287 1.370245 0.870093 13 1 0 0.590558 1.594730 -0.952139 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6195459 6.1340847 5.0499227 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 120.3695775835 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= 4.66D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509688/Gau-21368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000252 -0.000229 0.000187 Ang= -0.04 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) = -144.535332465 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 -0.000046167 -0.000028086 0.000003309 2 6 0.000031027 0.000083756 -0.000109548 3 6 0.000050824 -0.000004459 -0.000005510 4 1 0.000021086 -0.000070775 0.000018062 5 1 -0.000028500 0.000039986 0.000021449 6 1 0.000005338 0.000013840 0.000026769 7 1 0.000029191 0.000004905 0.000009517 8 1 -0.000016332 -0.000021755 0.000020558 9 1 -0.000008258 0.000023944 0.000003325 10 5 -0.000081862 -0.000124707 0.000127698 11 1 0.000053477 0.000017791 -0.000091454 12 1 -0.000055020 0.000003648 -0.000057243 13 1 0.000045196 0.000061912 0.000033067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127698 RMS 0.000050965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082731 RMS 0.000032927 Search for a saddle point. Step number 14 out of a maximum of 76 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 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00877 0.00247 0.00588 0.02929 0.03736 Eigenvalues --- 0.04113 0.05483 0.05977 0.06005 0.06150 Eigenvalues --- 0.07229 0.07331 0.09153 0.10468 0.11949 Eigenvalues --- 0.12780 0.14252 0.15519 0.15951 0.15992 Eigenvalues --- 0.16460 0.17382 0.21043 0.24730 0.24774 Eigenvalues --- 0.32732 0.34775 0.34811 0.34860 0.35045 Eigenvalues --- 0.35080 0.35331 0.39747 Eigenvectors required to have negative eigenvalues: R11 D24 D23 R7 A20 1 -0.63047 0.30095 -0.27841 -0.25595 -0.19632 D22 D17 D25 D11 D13 1 0.17608 0.16697 -0.15354 0.15005 -0.14821 RFO step: Lambda0=5.681231656D-08 Lambda=-2.17383515D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00305614 RMS(Int)= 0.00000801 Iteration 2 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86424 -0.00003 0.00000 -0.00022 -0.00022 2.86403 R2 2.07544 -0.00001 0.00000 0.00000 0.00000 2.07545 R3 2.06840 -0.00000 0.00000 0.00001 0.00001 2.06841 R4 2.06910 0.00000 0.00000 -0.00002 -0.00002 2.06908 R5 2.66118 0.00004 0.00000 -0.00020 -0.00020 2.66097 R6 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R7 3.29682 -0.00001 0.00000 0.00043 0.00043 3.29725 R8 2.05418 0.00001 0.00000 0.00002 0.00002 2.05420 R9 2.05163 0.00000 0.00000 -0.00001 -0.00001 2.05162 R10 3.45991 -0.00000 0.00000 0.00004 0.00003 3.45995 R11 3.21980 -0.00002 0.00000 0.00182 0.00182 3.22163 R12 2.35336 0.00001 0.00000 -0.00031 -0.00031 2.35305 R13 2.26111 -0.00000 0.00000 -0.00001 -0.00001 2.26109 R14 2.26129 0.00002 0.00000 0.00012 0.00012 2.26141 A1 1.93202 -0.00001 0.00000 0.00002 0.00002 1.93204 A2 1.94096 -0.00002 0.00000 -0.00032 -0.00032 1.94064 A3 1.94114 -0.00000 0.00000 0.00013 0.00013 1.94126 A4 1.88158 0.00001 0.00000 0.00004 0.00004 1.88161 A5 1.88688 0.00001 0.00000 0.00009 0.00009 1.88697 A6 1.87889 0.00001 0.00000 0.00006 0.00006 1.87895 A7 2.12978 0.00006 0.00000 0.00031 0.00031 2.13009 A8 2.01360 -0.00001 0.00000 -0.00002 -0.00002 2.01358 A9 2.01557 0.00006 0.00000 0.00078 0.00078 2.01635 A10 2.02957 -0.00006 0.00000 -0.00015 -0.00015 2.02941 A11 1.88766 -0.00006 0.00000 -0.00098 -0.00098 1.88669 A12 2.09715 0.00004 0.00000 0.00054 0.00054 2.09769 A13 2.11286 -0.00003 0.00000 -0.00026 -0.00026 2.11260 A14 1.82655 -0.00001 0.00000 -0.00015 -0.00016 1.82639 A15 2.01020 -0.00001 0.00000 -0.00004 -0.00004 2.01016 A16 1.96881 0.00008 0.00000 0.00158 0.00158 1.97039 A17 1.60180 0.00000 0.00000 -0.00086 -0.00086 1.60094 A18 1.94456 -0.00007 0.00000 -0.00219 -0.00219 1.94237 A19 1.60625 0.00001 0.00000 0.00038 0.00038 1.60662 A20 1.92464 0.00001 0.00000 0.00061 0.00060 1.92525 A21 1.88331 -0.00003 0.00000 0.00010 0.00010 1.88340 A22 1.85859 0.00005 0.00000 -0.00064 -0.00064 1.85795 A23 2.05135 -0.00002 0.00000 -0.00105 -0.00106 2.05030 A24 2.06426 0.00005 0.00000 0.00132 0.00132 2.06558 A25 1.81854 0.00008 0.00000 0.00170 0.00170 1.82024 A26 1.80709 -0.00008 0.00000 -0.00124 -0.00124 1.80585 A27 2.16404 -0.00003 0.00000 -0.00037 -0.00037 2.16367 D1 1.59422 -0.00004 0.00000 -0.00757 -0.00757 1.58665 D2 -1.04148 -0.00002 0.00000 -0.00780 -0.00780 -1.04929 D3 3.01732 0.00001 0.00000 -0.00710 -0.00710 3.01022 D4 -2.59774 -0.00004 0.00000 -0.00772 -0.00772 -2.60546 D5 1.04975 -0.00002 0.00000 -0.00796 -0.00796 1.04179 D6 -1.17464 0.00001 0.00000 -0.00726 -0.00726 -1.18189 D7 -0.50381 -0.00004 0.00000 -0.00778 -0.00778 -0.51158 D8 -3.13951 -0.00002 0.00000 -0.00801 -0.00801 3.13567 D9 0.91929 0.00001 0.00000 -0.00731 -0.00731 0.91198 D10 0.10463 -0.00002 0.00000 -0.00097 -0.00097 0.10366 D11 -2.64523 -0.00002 0.00000 -0.00165 -0.00165 -2.64688 D12 1.86556 -0.00001 0.00000 -0.00191 -0.00191 1.86365 D13 2.73603 -0.00003 0.00000 -0.00070 -0.00070 2.73534 D14 -0.01383 -0.00002 0.00000 -0.00138 -0.00138 -0.01521 D15 -1.78622 -0.00001 0.00000 -0.00164 -0.00164 -1.78787 D16 -2.00657 0.00004 0.00000 0.00373 0.00373 -2.00284 D17 2.30076 -0.00005 0.00000 0.00135 0.00135 2.30212 D18 -0.05719 -0.00003 0.00000 0.00224 0.00224 -0.05495 D19 1.99056 0.00005 0.00000 0.00399 0.00399 1.99455 D20 0.01470 -0.00004 0.00000 0.00161 0.00161 0.01632 D21 -2.34325 -0.00002 0.00000 0.00250 0.00250 -2.34075 D22 -2.74882 0.00000 0.00000 0.00119 0.00120 -2.74762 D23 0.47940 -0.00002 0.00000 0.00245 0.00245 0.48185 D24 -0.45641 0.00000 0.00000 0.00056 0.00056 -0.45585 D25 2.77181 -0.00002 0.00000 0.00182 0.00182 2.77363 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.012058 0.001800 NO RMS Displacement 0.003056 0.001200 NO Predicted change in Energy=-1.058485D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019210 -0.029935 -0.038621 2 6 0 0.015149 0.035143 1.475169 3 6 0 1.225306 0.055691 2.194834 4 1 0 2.173677 0.121994 1.667730 5 1 0 1.284108 -0.343346 3.202799 6 1 0 -0.837341 -0.411793 1.979964 7 1 0 -0.053223 -1.072716 -0.381648 8 1 0 -0.900741 0.482358 -0.436755 9 1 0 0.865843 0.443618 -0.475947 10 5 0 0.276643 1.621146 2.153881 11 1 0 1.366033 1.659424 2.755740 12 1 0 -0.540433 1.794020 3.010714 13 1 0 0.442918 2.362315 1.229179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515577 0.000000 3 C 2.558217 1.408126 0.000000 4 H 2.782709 2.168839 1.087033 0.000000 5 H 3.507659 2.176744 1.085672 1.834206 0.000000 6 H 2.211298 1.086881 2.125846 3.073865 2.449603 7 H 1.098279 2.163283 3.089692 3.253670 3.894701 8 H 1.094555 2.166636 3.409894 3.743096 4.324547 9 H 1.094909 2.167345 2.722641 2.531645 3.785160 10 B 2.760555 1.744831 1.830926 2.466280 2.444267 11 H 3.547011 2.470433 1.704811 2.049328 2.053695 12 H 3.591229 2.400045 2.608693 3.459142 2.816767 13 H 2.746587 2.378913 2.620140 2.864767 3.453024 6 7 8 9 10 6 H 0.000000 7 H 2.574660 0.000000 8 H 2.577607 1.771885 0.000000 9 H 3.108708 1.775625 1.767443 0.000000 10 B 2.324661 3.714110 3.065040 2.941042 0.000000 11 H 3.121959 4.395690 4.088493 3.488865 1.245179 12 H 2.452796 4.468072 3.706119 3.994747 1.196520 13 H 3.146175 3.826272 2.848683 2.601484 1.196685 11 12 13 11 H 0.000000 12 H 1.928145 0.000000 13 H 1.917442 2.112772 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 -1.562267 0.093306 -0.144066 2 6 0 -0.202403 -0.123988 0.488808 3 6 0 0.800843 -0.886572 -0.139508 4 1 0 0.651087 -1.261282 -1.148868 5 1 0 1.550055 -1.414325 0.442593 6 1 0 -0.186995 -0.110585 1.575497 7 1 0 -2.266700 -0.687871 0.171773 8 1 0 -1.983526 1.061048 0.145877 9 1 0 -1.498732 0.072790 -1.236937 10 5 0 1.069769 0.923654 -0.084305 11 1 0 1.940121 0.261082 -0.679247 12 1 0 1.638132 1.368425 0.870055 13 1 0 0.590679 1.595978 -0.950623 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6219246 6.1326340 5.0488360 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 120.3666077564 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= 4.66D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509688/Gau-21368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000245 -0.000033 0.000054 Ang= -0.03 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) = -144.535333692 A.U. after 8 cycles NFock= 8 Conv=0.33D-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 -0.000016097 -0.000012999 -0.000015660 2 6 0.000015723 0.000031457 -0.000030194 3 6 0.000051785 -0.000011370 0.000004522 4 1 0.000001843 -0.000031643 0.000000783 5 1 -0.000013181 0.000004615 -0.000000662 6 1 0.000006028 -0.000001079 0.000018057 7 1 0.000001729 0.000002422 0.000000209 8 1 0.000001388 -0.000001023 0.000011970 9 1 -0.000001733 0.000000747 0.000002687 10 5 -0.000078655 -0.000044952 0.000068217 11 1 0.000033078 0.000019477 -0.000036329 12 1 -0.000027907 0.000016665 -0.000040422 13 1 0.000025997 0.000027681 0.000016823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078655 RMS 0.000026532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041528 RMS 0.000014203 Search for a saddle point. Step number 15 out of a maximum of 76 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 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00887 0.00250 0.00567 0.02908 0.03691 Eigenvalues --- 0.04079 0.05474 0.05964 0.06006 0.06087 Eigenvalues --- 0.07208 0.07351 0.08962 0.10468 0.11951 Eigenvalues --- 0.12792 0.14238 0.15370 0.15956 0.15993 Eigenvalues --- 0.16486 0.17357 0.21009 0.24730 0.24773 Eigenvalues --- 0.32802 0.34776 0.34811 0.34864 0.35046 Eigenvalues --- 0.35080 0.35332 0.39686 Eigenvectors required to have negative eigenvalues: R11 D24 D23 R7 A20 1 -0.63173 0.29715 -0.28094 -0.25719 -0.19596 D22 D17 D25 D21 D13 1 0.17354 0.16030 -0.15733 -0.15090 -0.15044 RFO step: Lambda0=5.158608804D-09 Lambda=-1.72939162D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050173 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86403 0.00000 0.00000 -0.00003 -0.00003 2.86400 R2 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07544 R3 2.06841 -0.00001 0.00000 -0.00002 -0.00002 2.06839 R4 2.06908 -0.00000 0.00000 -0.00001 -0.00001 2.06907 R5 2.66097 0.00002 0.00000 -0.00004 -0.00004 2.66093 R6 2.05391 0.00000 0.00000 0.00001 0.00001 2.05392 R7 3.29725 -0.00000 0.00000 0.00010 0.00010 3.29735 R8 2.05420 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R9 2.05162 -0.00000 0.00000 -0.00001 -0.00001 2.05161 R10 3.45995 0.00002 0.00000 0.00027 0.00027 3.46022 R11 3.22163 0.00001 0.00000 0.00068 0.00068 3.22231 R12 2.35305 0.00002 0.00000 0.00001 0.00001 2.35305 R13 2.26109 -0.00001 0.00000 -0.00003 -0.00003 2.26106 R14 2.26141 0.00001 0.00000 0.00005 0.00005 2.26145 A1 1.93204 0.00000 0.00000 0.00004 0.00004 1.93207 A2 1.94064 -0.00002 0.00000 -0.00015 -0.00015 1.94050 A3 1.94126 -0.00000 0.00000 0.00003 0.00003 1.94129 A4 1.88161 0.00001 0.00000 0.00003 0.00003 1.88164 A5 1.88697 0.00000 0.00000 0.00003 0.00003 1.88700 A6 1.87895 0.00001 0.00000 0.00003 0.00003 1.87898 A7 2.13009 0.00001 0.00000 0.00020 0.00020 2.13029 A8 2.01358 0.00000 0.00000 -0.00000 -0.00000 2.01358 A9 2.01635 0.00002 0.00000 0.00017 0.00017 2.01651 A10 2.02941 -0.00002 0.00000 -0.00018 -0.00018 2.02923 A11 1.88669 -0.00002 0.00000 -0.00030 -0.00030 1.88639 A12 2.09769 0.00002 0.00000 0.00012 0.00012 2.09781 A13 2.11260 -0.00002 0.00000 -0.00013 -0.00013 2.11247 A14 1.82639 -0.00001 0.00000 -0.00013 -0.00013 1.82626 A15 2.01016 -0.00000 0.00000 0.00004 0.00004 2.01020 A16 1.97039 0.00003 0.00000 0.00036 0.00036 1.97075 A17 1.60094 0.00001 0.00000 0.00003 0.00003 1.60097 A18 1.94237 -0.00002 0.00000 -0.00042 -0.00042 1.94195 A19 1.60662 0.00001 0.00000 0.00004 0.00004 1.60666 A20 1.92525 -0.00001 0.00000 0.00013 0.00013 1.92538 A21 1.88340 -0.00000 0.00000 -0.00004 -0.00004 1.88336 A22 1.85795 0.00002 0.00000 0.00002 0.00002 1.85797 A23 2.05030 0.00001 0.00000 0.00014 0.00014 2.05044 A24 2.06558 0.00001 0.00000 0.00006 0.00006 2.06564 A25 1.82024 0.00004 0.00000 0.00063 0.00063 1.82088 A26 1.80585 -0.00004 0.00000 -0.00048 -0.00048 1.80537 A27 2.16367 -0.00002 0.00000 -0.00023 -0.00023 2.16344 D1 1.58665 -0.00001 0.00000 -0.00124 -0.00124 1.58541 D2 -1.04929 -0.00000 0.00000 -0.00124 -0.00124 -1.05052 D3 3.01022 0.00001 0.00000 -0.00096 -0.00096 3.00926 D4 -2.60546 -0.00001 0.00000 -0.00128 -0.00128 -2.60674 D5 1.04179 -0.00000 0.00000 -0.00127 -0.00127 1.04052 D6 -1.18189 0.00001 0.00000 -0.00099 -0.00099 -1.18289 D7 -0.51158 -0.00001 0.00000 -0.00132 -0.00132 -0.51291 D8 3.13567 -0.00001 0.00000 -0.00132 -0.00132 3.13435 D9 0.91198 0.00001 0.00000 -0.00104 -0.00104 0.91095 D10 0.10366 -0.00001 0.00000 -0.00017 -0.00017 0.10350 D11 -2.64688 -0.00000 0.00000 -0.00027 -0.00027 -2.64715 D12 1.86365 -0.00000 0.00000 -0.00017 -0.00017 1.86347 D13 2.73534 -0.00001 0.00000 -0.00012 -0.00012 2.73521 D14 -0.01521 -0.00000 0.00000 -0.00022 -0.00022 -0.01543 D15 -1.78787 -0.00000 0.00000 -0.00013 -0.00013 -1.78800 D16 -2.00284 0.00002 0.00000 0.00032 0.00032 -2.00252 D17 2.30212 -0.00003 0.00000 -0.00047 -0.00047 2.30165 D18 -0.05495 -0.00001 0.00000 -0.00016 -0.00016 -0.05511 D19 1.99455 0.00002 0.00000 0.00046 0.00046 1.99500 D20 0.01632 -0.00002 0.00000 -0.00034 -0.00034 0.01598 D21 -2.34075 -0.00001 0.00000 -0.00002 -0.00002 -2.34077 D22 -2.74762 -0.00001 0.00000 -0.00023 -0.00023 -2.74786 D23 0.48185 -0.00002 0.00000 0.00007 0.00007 0.48192 D24 -0.45585 0.00000 0.00000 -0.00024 -0.00024 -0.45608 D25 2.77363 -0.00001 0.00000 0.00007 0.00007 2.77370 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001735 0.001800 YES RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-8.389029D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5156 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4081 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0869 -DE/DX = 0.0 ! ! R7 R(2,10) 1.7448 -DE/DX = 0.0 ! ! R8 R(3,4) 1.087 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0857 -DE/DX = 0.0 ! ! R10 R(3,10) 1.8309 -DE/DX = 0.0 ! ! R11 R(3,11) 1.7048 -DE/DX = 0.0 ! ! R12 R(10,11) 1.2452 -DE/DX = 0.0 ! ! R13 R(10,12) 1.1965 -DE/DX = 0.0 ! ! R14 R(10,13) 1.1967 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.6975 -DE/DX = 0.0 ! ! A2 A(2,1,8) 111.1907 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.2261 -DE/DX = 0.0 ! ! A4 A(7,1,8) 107.8085 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.1154 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.6561 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.0452 -DE/DX = 0.0 ! ! A8 A(1,2,6) 115.3697 -DE/DX = 0.0 ! ! A9 A(1,2,10) 115.5281 -DE/DX = 0.0 ! ! A10 A(3,2,6) 116.2767 -DE/DX = 0.0 ! ! A11 A(6,2,10) 108.0993 -DE/DX = 0.0 ! ! A12 A(2,3,4) 120.1887 -DE/DX = 0.0 ! ! A13 A(2,3,5) 121.0431 -DE/DX = 0.0 ! ! A14 A(2,3,11) 104.6445 -DE/DX = 0.0 ! ! A15 A(4,3,5) 115.1735 -DE/DX = 0.0 ! ! A16 A(4,3,10) 112.895 -DE/DX = 0.0 ! ! A17 A(4,3,11) 91.7273 -DE/DX = 0.0 ! ! A18 A(5,3,10) 111.2898 -DE/DX = 0.0 ! ! A19 A(5,3,11) 92.0528 -DE/DX = 0.0 ! ! A20 A(2,10,11) 110.3086 -DE/DX = 0.0 ! ! A21 A(2,10,12) 107.9111 -DE/DX = 0.0 ! ! A22 A(2,10,13) 106.4525 -DE/DX = 0.0 ! ! A23 A(3,10,12) 117.4733 -DE/DX = 0.0 ! ! A24 A(3,10,13) 118.349 -DE/DX = 0.0 ! ! A25 A(11,10,12) 104.2923 -DE/DX = 0.0 ! ! A26 A(11,10,13) 103.4674 -DE/DX = 0.0 ! ! A27 A(12,10,13) 123.9692 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 90.9082 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -60.1197 -DE/DX = 0.0 ! ! D3 D(7,1,2,10) 172.4727 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -149.2819 -DE/DX = 0.0 ! ! D5 D(8,1,2,6) 59.6902 -DE/DX = 0.0 ! ! D6 D(8,1,2,10) -67.7174 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) -29.3116 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) 179.6604 -DE/DX = 0.0 ! ! D9 D(9,1,2,10) 52.2529 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 5.9395 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -151.6552 -DE/DX = 0.0 ! ! D12 D(1,2,3,11) 106.7791 -DE/DX = 0.0 ! ! D13 D(6,2,3,4) 156.7232 -DE/DX = 0.0 ! ! D14 D(6,2,3,5) -0.8715 -DE/DX = 0.0 ! ! D15 D(6,2,3,11) -102.4372 -DE/DX = 0.0 ! ! D16 D(1,2,10,11) -114.7544 -DE/DX = 0.0 ! ! D17 D(1,2,10,12) 131.9016 -DE/DX = 0.0 ! ! D18 D(1,2,10,13) -3.1484 -DE/DX = 0.0 ! ! D19 D(6,2,10,11) 114.2791 -DE/DX = 0.0 ! ! D20 D(6,2,10,12) 0.935 -DE/DX = 0.0 ! ! D21 D(6,2,10,13) -134.1149 -DE/DX = 0.0 ! ! D22 D(4,3,10,12) -157.4272 -DE/DX = 0.0 ! ! D23 D(4,3,10,13) 27.6082 -DE/DX = 0.0 ! ! D24 D(5,3,10,12) -26.1181 -DE/DX = 0.0 ! ! D25 D(5,3,10,13) 158.9173 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019210 -0.029935 -0.038621 2 6 0 0.015149 0.035143 1.475169 3 6 0 1.225306 0.055691 2.194834 4 1 0 2.173677 0.121994 1.667730 5 1 0 1.284108 -0.343346 3.202799 6 1 0 -0.837341 -0.411793 1.979964 7 1 0 -0.053223 -1.072716 -0.381648 8 1 0 -0.900741 0.482358 -0.436755 9 1 0 0.865843 0.443618 -0.475947 10 5 0 0.276643 1.621146 2.153881 11 1 0 1.366033 1.659424 2.755740 12 1 0 -0.540433 1.794020 3.010714 13 1 0 0.442918 2.362315 1.229179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515577 0.000000 3 C 2.558217 1.408126 0.000000 4 H 2.782709 2.168839 1.087033 0.000000 5 H 3.507659 2.176744 1.085672 1.834206 0.000000 6 H 2.211298 1.086881 2.125846 3.073865 2.449603 7 H 1.098279 2.163283 3.089692 3.253670 3.894701 8 H 1.094555 2.166636 3.409894 3.743096 4.324547 9 H 1.094909 2.167345 2.722641 2.531645 3.785160 10 B 2.760555 1.744831 1.830926 2.466280 2.444267 11 H 3.547011 2.470433 1.704811 2.049328 2.053695 12 H 3.591229 2.400045 2.608693 3.459142 2.816767 13 H 2.746587 2.378913 2.620140 2.864767 3.453024 6 7 8 9 10 6 H 0.000000 7 H 2.574660 0.000000 8 H 2.577607 1.771885 0.000000 9 H 3.108708 1.775625 1.767443 0.000000 10 B 2.324661 3.714110 3.065040 2.941042 0.000000 11 H 3.121959 4.395690 4.088493 3.488865 1.245179 12 H 2.452796 4.468072 3.706119 3.994747 1.196520 13 H 3.146175 3.826272 2.848683 2.601484 1.196685 11 12 13 11 H 0.000000 12 H 1.928145 0.000000 13 H 1.917442 2.112772 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 -1.562267 0.093306 -0.144066 2 6 0 -0.202403 -0.123988 0.488808 3 6 0 0.800843 -0.886572 -0.139508 4 1 0 0.651087 -1.261282 -1.148868 5 1 0 1.550055 -1.414325 0.442593 6 1 0 -0.186995 -0.110585 1.575497 7 1 0 -2.266700 -0.687871 0.171773 8 1 0 -1.983526 1.061048 0.145877 9 1 0 -1.498732 0.072790 -1.236937 10 5 0 1.069769 0.923654 -0.084305 11 1 0 1.940121 0.261082 -0.679247 12 1 0 1.638132 1.368425 0.870055 13 1 0 0.590679 1.595978 -0.950623 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6219246 6.1326340 5.0488360 ********************************************************************** 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 -- -10.24093 -10.20367 -10.18514 -6.70204 -0.82526 Alpha occ. eigenvalues -- -0.70796 -0.58794 -0.51341 -0.48978 -0.44180 Alpha occ. eigenvalues -- -0.40978 -0.38552 -0.36545 -0.32581 -0.30502 Alpha occ. eigenvalues -- -0.27314 Alpha virt. eigenvalues -- 0.00303 0.09351 0.11178 0.12944 0.14495 Alpha virt. eigenvalues -- 0.16398 0.16894 0.18613 0.20114 0.22130 Alpha virt. eigenvalues -- 0.23244 0.26737 0.31086 0.43633 0.44475 Alpha virt. eigenvalues -- 0.45648 0.50879 0.53633 0.55433 0.59542 Alpha virt. eigenvalues -- 0.63380 0.69289 0.72159 0.75736 0.81575 Alpha virt. eigenvalues -- 0.83159 0.86229 0.88625 0.88960 0.90982 Alpha virt. eigenvalues -- 0.93124 0.95469 0.97543 0.98527 1.05784 Alpha virt. eigenvalues -- 1.15235 1.18285 1.29156 1.42291 1.53970 Alpha virt. eigenvalues -- 1.58750 1.65191 1.69084 1.75702 1.79863 Alpha virt. eigenvalues -- 1.89513 1.93790 1.96358 2.03229 2.08525 Alpha virt. eigenvalues -- 2.19827 2.21392 2.27049 2.34472 2.44965 Alpha virt. eigenvalues -- 2.48303 2.68955 2.74057 3.58121 4.18614 Alpha virt. eigenvalues -- 4.25090 4.47439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031100 0.404752 -0.039885 -0.006454 0.003571 -0.042028 2 C 0.404752 4.876855 0.437001 -0.030382 -0.023764 0.389488 3 C -0.039885 0.437001 5.101276 0.371391 0.370257 -0.041353 4 H -0.006454 -0.030382 0.371391 0.521318 -0.031140 0.004185 5 H 0.003571 -0.023764 0.370257 -0.031140 0.516993 -0.006641 6 H -0.042028 0.389488 -0.041353 0.004185 -0.006641 0.552251 7 H 0.368481 -0.035974 -0.003726 0.000407 -0.000015 -0.001829 8 H 0.376893 -0.031226 0.004618 0.000072 -0.000131 -0.001118 9 H 0.376897 -0.034297 -0.005793 0.004703 0.000013 0.004319 10 B -0.018545 0.214050 0.112114 -0.012628 -0.008929 -0.018961 11 H 0.001677 -0.055288 0.071762 -0.014228 -0.017420 0.002595 12 H 0.000480 -0.005325 -0.024951 0.001249 -0.000953 -0.004111 13 H -0.004250 -0.010062 -0.026542 -0.000693 0.001224 0.000696 7 8 9 10 11 12 1 C 0.368481 0.376893 0.376897 -0.018545 0.001677 0.000480 2 C -0.035974 -0.031226 -0.034297 0.214050 -0.055288 -0.005325 3 C -0.003726 0.004618 -0.005793 0.112114 0.071762 -0.024951 4 H 0.000407 0.000072 0.004703 -0.012628 -0.014228 0.001249 5 H -0.000015 -0.000131 0.000013 -0.008929 -0.017420 -0.000953 6 H -0.001829 -0.001118 0.004319 -0.018961 0.002595 -0.004111 7 H 0.586350 -0.034808 -0.030263 0.004293 -0.000227 -0.000049 8 H -0.034808 0.554719 -0.027359 -0.006326 0.000124 0.000270 9 H -0.030263 -0.027359 0.559346 -0.001659 0.000476 -0.000043 10 B 0.004293 -0.006326 -0.001659 3.809977 0.276366 0.414997 11 H -0.000227 0.000124 0.000476 0.276366 0.701593 -0.010276 12 H -0.000049 0.000270 -0.000043 0.414997 -0.010276 0.644770 13 H 0.000434 0.000721 0.001462 0.421302 -0.012483 -0.009432 13 1 C -0.004250 2 C -0.010062 3 C -0.026542 4 H -0.000693 5 H 0.001224 6 H 0.000696 7 H 0.000434 8 H 0.000721 9 H 0.001462 10 B 0.421302 11 H -0.012483 12 H -0.009432 13 H 0.639909 Mulliken charges: 1 1 C -0.452689 2 C -0.095827 3 C -0.326169 4 H 0.192200 5 H 0.196935 6 H 0.162508 7 H 0.146926 8 H 0.163550 9 H 0.152197 10 B -0.186051 11 H 0.055330 12 H -0.006624 13 H -0.002287 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009986 2 C 0.066681 3 C 0.062965 10 B -0.139632 Electronic spatial extent (au): = 326.4699 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7676 Y= -2.4047 Z= 0.0589 Tot= 2.5249 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4851 YY= -29.5487 ZZ= -27.2295 XY= -3.4832 XZ= -0.1537 YZ= 0.6137 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0640 YY= -1.1276 ZZ= 1.1916 XY= -3.4832 XZ= -0.1537 YZ= 0.6137 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.4635 YYY= -10.2321 ZZZ= 1.1901 XYY= -3.4976 XXY= -6.5043 XXZ= 0.5444 XZZ= -2.6639 YZZ= -4.1415 YYZ= 0.2038 XYZ= -0.3374 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -271.5550 YYYY= -135.5244 ZZZZ= -70.4936 XXXY= -14.4431 XXXZ= -0.8648 YYYX= -13.8727 YYYZ= 1.9074 ZZZX= 1.0151 ZZZY= 2.3458 XXYY= -65.9570 XXZZ= -57.8306 YYZZ= -34.9241 XXYZ= -1.0989 YYXZ= 0.0598 ZZXY= -4.5034 N-N= 1.203666077564D+02 E-N=-5.731248720832D+02 KE= 1.430286619159D+02 B after Tr= 0.002152 -0.011811 0.011081 Rot= 0.999991 0.000078 0.001738 0.003858 Ang= 0.48 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,4,A3,2,D2,0 H,2,B5,3,A4,4,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,5,B9,3,A8,4,D7,0 H,10,B10,5,A9,3,D8,0 H,10,B11,11,A10,5,D9,0 H,10,B12,11,A11,12,D10,0 Variables: B1=1.51557741 B2=1.40812584 B3=1.08703342 B4=1.08567157 B5=1.08688072 B6=1.09827907 B7=1.09455512 B8=1.0949091 B9=2.44426744 B10=1.2451791 B11=1.19651993 B12=1.19668451 A1=122.04515434 A2=120.18871567 A3=115.17347 A4=116.27667996 A5=110.69754871 A6=111.19069909 A7=111.22612203 A8=44.26272871 A9=57.08999317 A10=104.29230202 A11=103.46743883 D1=5.9394596 D2=158.84831034 D3=156.72317654 D4=90.90824972 D5=-149.28187295 D6=-29.31161051 D7=130.12847509 D8=-99.40436962 D9=86.91039114 D10=130.83666023 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\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 TS2\\0,1\C,-0.0192102413,-0.0299350718,- 0.0386210652\C,0.015149499,0.0351428223,1.4751686063\C,1.2253059062,0. 0556907701,2.1948335522\H,2.1736769386,0.1219944172,1.6677302722\H,1.2 841076216,-0.3433461761,3.2027991472\H,-0.8373406712,-0.4117930069,1.9 799641763\H,-0.0532233951,-1.0727161217,-0.3816483147\H,-0.9007408024, 0.4823577017,-0.4367553458\H,0.8658430146,0.4436177787,-0.4759474598\B ,0.2766427726,1.6211458926,2.1538812135\H,1.3660333605,1.6594244022,2. 7557399221\H,-0.5404330419,1.7940195722,3.0107136108\H,0.4429184891,2. 3623146787,1.2291785346\\Version=ES64L-G16RevC.01\State=1-A\HF=-144.53 53337\RMSD=3.297e-09\RMSF=2.653e-05\Dipole=0.4063248,-0.901348,-0.0962 644\Quadrupole=1.58437,-2.3022974,0.7179273,0.4175903,0.971403,-1.5464 991\PG=C01 [X(C3H9B1)]\\@ The archive entry for this job was punched. THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 16 minutes 28.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 25.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 25 09:47:44 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-13362/509688/Gau-21368.chk" -------------------------- C3H9B borane + propene TS2 -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0192102413,-0.0299350718,-0.0386210652 C,0,0.015149499,0.0351428223,1.4751686063 C,0,1.2253059062,0.0556907701,2.1948335522 H,0,2.1736769386,0.1219944172,1.6677302722 H,0,1.2841076216,-0.3433461761,3.2027991472 H,0,-0.8373406712,-0.4117930069,1.9799641763 H,0,-0.0532233951,-1.0727161217,-0.3816483147 H,0,-0.9007408024,0.4823577017,-0.4367553458 H,0,0.8658430146,0.4436177787,-0.4759474598 B,0,0.2766427726,1.6211458926,2.1538812135 H,0,1.3660333605,1.6594244022,2.7557399221 H,0,-0.5404330419,1.7940195722,3.0107136108 H,0,0.4429184891,2.3623146787,1.2291785346 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5156 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0946 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4081 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0869 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.7448 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0857 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.8309 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.7048 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.2452 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.1965 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.1967 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 110.6975 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 111.1907 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 111.2261 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 107.8085 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.1154 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.6561 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.0452 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 115.3697 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 115.5281 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 116.2767 calculate D2E/DX2 analytically ! ! A11 A(6,2,10) 108.0993 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 120.1887 calculate D2E/DX2 analytically ! ! A13 A(2,3,5) 121.0431 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 104.6445 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 115.1735 calculate D2E/DX2 analytically ! ! A16 A(4,3,10) 112.895 calculate D2E/DX2 analytically ! ! A17 A(4,3,11) 91.7273 calculate D2E/DX2 analytically ! ! A18 A(5,3,10) 111.2898 calculate D2E/DX2 analytically ! ! A19 A(5,3,11) 92.0528 calculate D2E/DX2 analytically ! ! A20 A(2,10,11) 110.3086 calculate D2E/DX2 analytically ! ! A21 A(2,10,12) 107.9111 calculate D2E/DX2 analytically ! ! A22 A(2,10,13) 106.4525 calculate D2E/DX2 analytically ! ! A23 A(3,10,12) 117.4733 calculate D2E/DX2 analytically ! ! A24 A(3,10,13) 118.349 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 104.2923 calculate D2E/DX2 analytically ! ! A26 A(11,10,13) 103.4674 calculate D2E/DX2 analytically ! ! A27 A(12,10,13) 123.9692 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 90.9082 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) -60.1197 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,10) 172.4727 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -149.2819 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,6) 59.6902 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,10) -67.7174 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) -29.3116 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,6) 179.6604 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,10) 52.2529 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 5.9395 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -151.6552 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,11) 106.7791 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,4) 156.7232 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,5) -0.8715 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,11) -102.4372 calculate D2E/DX2 analytically ! ! D16 D(1,2,10,11) -114.7544 calculate D2E/DX2 analytically ! ! D17 D(1,2,10,12) 131.9016 calculate D2E/DX2 analytically ! ! D18 D(1,2,10,13) -3.1484 calculate D2E/DX2 analytically ! ! D19 D(6,2,10,11) 114.2791 calculate D2E/DX2 analytically ! ! D20 D(6,2,10,12) 0.935 calculate D2E/DX2 analytically ! ! D21 D(6,2,10,13) -134.1149 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,12) -157.4272 calculate D2E/DX2 analytically ! ! D23 D(4,3,10,13) 27.6082 calculate D2E/DX2 analytically ! ! D24 D(5,3,10,12) -26.1181 calculate D2E/DX2 analytically ! ! D25 D(5,3,10,13) 158.9173 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 -0.019210 -0.029935 -0.038621 2 6 0 0.015149 0.035143 1.475169 3 6 0 1.225306 0.055691 2.194834 4 1 0 2.173677 0.121994 1.667730 5 1 0 1.284108 -0.343346 3.202799 6 1 0 -0.837341 -0.411793 1.979964 7 1 0 -0.053223 -1.072716 -0.381648 8 1 0 -0.900741 0.482358 -0.436755 9 1 0 0.865843 0.443618 -0.475947 10 5 0 0.276643 1.621146 2.153881 11 1 0 1.366033 1.659424 2.755740 12 1 0 -0.540433 1.794020 3.010714 13 1 0 0.442918 2.362315 1.229179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515577 0.000000 3 C 2.558217 1.408126 0.000000 4 H 2.782709 2.168839 1.087033 0.000000 5 H 3.507659 2.176744 1.085672 1.834206 0.000000 6 H 2.211298 1.086881 2.125846 3.073865 2.449603 7 H 1.098279 2.163283 3.089692 3.253670 3.894701 8 H 1.094555 2.166636 3.409894 3.743096 4.324547 9 H 1.094909 2.167345 2.722641 2.531645 3.785160 10 B 2.760555 1.744831 1.830926 2.466280 2.444267 11 H 3.547011 2.470433 1.704811 2.049328 2.053695 12 H 3.591229 2.400045 2.608693 3.459142 2.816767 13 H 2.746587 2.378913 2.620140 2.864767 3.453024 6 7 8 9 10 6 H 0.000000 7 H 2.574660 0.000000 8 H 2.577607 1.771885 0.000000 9 H 3.108708 1.775625 1.767443 0.000000 10 B 2.324661 3.714110 3.065040 2.941042 0.000000 11 H 3.121959 4.395690 4.088493 3.488865 1.245179 12 H 2.452796 4.468072 3.706119 3.994747 1.196520 13 H 3.146175 3.826272 2.848683 2.601484 1.196685 11 12 13 11 H 0.000000 12 H 1.928145 0.000000 13 H 1.917442 2.112772 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 -1.562267 0.093306 -0.144066 2 6 0 -0.202403 -0.123988 0.488808 3 6 0 0.800843 -0.886572 -0.139508 4 1 0 0.651087 -1.261282 -1.148868 5 1 0 1.550055 -1.414325 0.442593 6 1 0 -0.186995 -0.110585 1.575497 7 1 0 -2.266700 -0.687871 0.171773 8 1 0 -1.983526 1.061048 0.145877 9 1 0 -1.498732 0.072790 -1.236937 10 5 0 1.069769 0.923654 -0.084305 11 1 0 1.940121 0.261082 -0.679247 12 1 0 1.638132 1.368425 0.870055 13 1 0 0.590679 1.595978 -0.950623 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6219246 6.1326340 5.0488360 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 120.3666077564 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= 4.66D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509688/Gau-21368.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) = -144.535333692 A.U. after 1 cycles NFock= 1 Conv=0.11D-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=15542393. 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= 4.16D+01 4.01D+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= 2.53D+00 3.13D-01. 39 vectors produced by pass 2 Test12= 2.36D-15 2.38D-09 XBig12= 1.27D-02 2.49D-02. 39 vectors produced by pass 3 Test12= 2.36D-15 2.38D-09 XBig12= 1.50D-05 7.60D-04. 39 vectors produced by pass 4 Test12= 2.36D-15 2.38D-09 XBig12= 1.00D-08 1.52D-05. 9 vectors produced by pass 5 Test12= 2.36D-15 2.38D-09 XBig12= 4.84D-12 4.04D-07. 2 vectors produced by pass 6 Test12= 2.36D-15 2.38D-09 XBig12= 2.08D-15 6.96D-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 47.53 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 -- -10.24093 -10.20367 -10.18514 -6.70204 -0.82526 Alpha occ. eigenvalues -- -0.70796 -0.58794 -0.51341 -0.48978 -0.44180 Alpha occ. eigenvalues -- -0.40978 -0.38552 -0.36545 -0.32581 -0.30502 Alpha occ. eigenvalues -- -0.27314 Alpha virt. eigenvalues -- 0.00303 0.09351 0.11178 0.12944 0.14495 Alpha virt. eigenvalues -- 0.16398 0.16894 0.18613 0.20114 0.22130 Alpha virt. eigenvalues -- 0.23244 0.26737 0.31086 0.43633 0.44475 Alpha virt. eigenvalues -- 0.45648 0.50879 0.53633 0.55433 0.59542 Alpha virt. eigenvalues -- 0.63380 0.69289 0.72159 0.75736 0.81575 Alpha virt. eigenvalues -- 0.83159 0.86229 0.88625 0.88960 0.90982 Alpha virt. eigenvalues -- 0.93124 0.95469 0.97543 0.98527 1.05784 Alpha virt. eigenvalues -- 1.15235 1.18285 1.29156 1.42291 1.53970 Alpha virt. eigenvalues -- 1.58750 1.65191 1.69084 1.75702 1.79863 Alpha virt. eigenvalues -- 1.89513 1.93790 1.96358 2.03229 2.08525 Alpha virt. eigenvalues -- 2.19827 2.21392 2.27049 2.34472 2.44965 Alpha virt. eigenvalues -- 2.48303 2.68955 2.74057 3.58121 4.18614 Alpha virt. eigenvalues -- 4.25090 4.47439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031100 0.404752 -0.039885 -0.006454 0.003571 -0.042028 2 C 0.404752 4.876855 0.437001 -0.030382 -0.023764 0.389488 3 C -0.039885 0.437001 5.101276 0.371391 0.370257 -0.041353 4 H -0.006454 -0.030382 0.371391 0.521318 -0.031140 0.004185 5 H 0.003571 -0.023764 0.370257 -0.031140 0.516993 -0.006641 6 H -0.042028 0.389488 -0.041353 0.004185 -0.006641 0.552251 7 H 0.368481 -0.035974 -0.003726 0.000407 -0.000015 -0.001829 8 H 0.376893 -0.031226 0.004618 0.000072 -0.000131 -0.001118 9 H 0.376897 -0.034297 -0.005793 0.004703 0.000013 0.004319 10 B -0.018545 0.214050 0.112114 -0.012628 -0.008929 -0.018961 11 H 0.001677 -0.055288 0.071762 -0.014228 -0.017420 0.002595 12 H 0.000480 -0.005325 -0.024951 0.001249 -0.000953 -0.004111 13 H -0.004250 -0.010062 -0.026542 -0.000693 0.001224 0.000696 7 8 9 10 11 12 1 C 0.368481 0.376893 0.376897 -0.018545 0.001677 0.000480 2 C -0.035974 -0.031226 -0.034297 0.214050 -0.055288 -0.005325 3 C -0.003726 0.004618 -0.005793 0.112114 0.071762 -0.024951 4 H 0.000407 0.000072 0.004703 -0.012628 -0.014228 0.001249 5 H -0.000015 -0.000131 0.000013 -0.008929 -0.017420 -0.000953 6 H -0.001829 -0.001118 0.004319 -0.018961 0.002595 -0.004111 7 H 0.586350 -0.034808 -0.030263 0.004293 -0.000227 -0.000049 8 H -0.034808 0.554719 -0.027359 -0.006326 0.000124 0.000270 9 H -0.030263 -0.027359 0.559346 -0.001659 0.000476 -0.000043 10 B 0.004293 -0.006326 -0.001659 3.809977 0.276366 0.414997 11 H -0.000227 0.000124 0.000476 0.276366 0.701593 -0.010276 12 H -0.000049 0.000270 -0.000043 0.414997 -0.010276 0.644770 13 H 0.000434 0.000721 0.001462 0.421302 -0.012483 -0.009432 13 1 C -0.004250 2 C -0.010062 3 C -0.026542 4 H -0.000693 5 H 0.001224 6 H 0.000696 7 H 0.000434 8 H 0.000721 9 H 0.001462 10 B 0.421302 11 H -0.012483 12 H -0.009432 13 H 0.639909 Mulliken charges: 1 1 C -0.452689 2 C -0.095827 3 C -0.326169 4 H 0.192200 5 H 0.196935 6 H 0.162509 7 H 0.146926 8 H 0.163550 9 H 0.152197 10 B -0.186051 11 H 0.055330 12 H -0.006624 13 H -0.002287 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009986 2 C 0.066681 3 C 0.062965 10 B -0.139632 APT charges: 1 1 C 0.112101 2 C 0.041194 3 C 0.270503 4 H 0.011624 5 H 0.007029 6 H -0.016488 7 H -0.045208 8 H -0.014794 9 H -0.012679 10 B 0.003414 11 H -0.079290 12 H -0.142279 13 H -0.135126 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039419 2 C 0.024706 3 C 0.289155 10 B -0.353281 Electronic spatial extent (au): = 326.4699 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7676 Y= -2.4047 Z= 0.0589 Tot= 2.5249 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4851 YY= -29.5487 ZZ= -27.2295 XY= -3.4832 XZ= -0.1537 YZ= 0.6137 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0640 YY= -1.1276 ZZ= 1.1916 XY= -3.4832 XZ= -0.1537 YZ= 0.6137 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.4635 YYY= -10.2321 ZZZ= 1.1901 XYY= -3.4976 XXY= -6.5043 XXZ= 0.5444 XZZ= -2.6639 YZZ= -4.1415 YYZ= 0.2038 XYZ= -0.3374 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -271.5550 YYYY= -135.5244 ZZZZ= -70.4936 XXXY= -14.4431 XXXZ= -0.8648 YYYX= -13.8727 YYYZ= 1.9074 ZZZX= 1.0151 ZZZY= 2.3458 XXYY= -65.9570 XXZZ= -57.8306 YYZZ= -34.9241 XXYZ= -1.0989 YYXZ= 0.0598 ZZXY= -4.5034 N-N= 1.203666077564D+02 E-N=-5.731248729703D+02 KE= 1.430286621802D+02 Exact polarizability: 53.018 1.278 47.670 -2.005 0.423 41.914 Approx polarizability: 72.441 1.002 69.367 -6.933 1.153 60.851 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 --- -535.1004 -9.2696 -3.3035 0.0001 0.0006 0.0007 Low frequencies --- 3.4395 225.2407 268.6337 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.8554775 2.5291030 3.9097312 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 -- -535.1004 225.2399 268.6337 Red. masses -- 1.5994 1.0624 1.2517 Frc consts -- 0.2698 0.0318 0.0532 IR Inten -- 140.4509 0.9025 6.6788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.00 -0.00 -0.01 -0.00 0.01 0.07 0.04 2 6 -0.04 -0.12 0.01 -0.00 0.02 0.01 0.01 -0.07 -0.01 3 6 -0.09 -0.03 0.06 -0.02 -0.01 0.04 0.05 -0.02 -0.00 4 1 0.05 0.11 -0.01 -0.02 -0.06 0.06 0.16 0.11 -0.07 5 1 0.07 0.15 0.00 -0.01 0.02 0.06 -0.04 -0.13 0.02 6 1 0.02 0.12 -0.00 -0.00 0.07 0.01 -0.00 -0.14 -0.01 7 1 -0.02 0.05 0.03 0.16 -0.33 -0.44 -0.04 0.09 -0.02 8 1 0.05 0.04 -0.00 -0.25 -0.25 0.44 0.10 0.07 0.16 9 1 -0.00 -0.02 0.00 0.09 0.55 -0.01 -0.02 0.19 0.03 10 5 0.14 0.02 -0.08 0.03 -0.01 -0.04 -0.08 0.00 -0.05 11 1 0.40 0.68 -0.17 -0.00 -0.02 -0.06 0.27 -0.02 0.50 12 1 -0.28 0.08 0.15 0.05 0.00 -0.06 -0.43 0.31 0.02 13 1 -0.28 0.09 0.19 0.00 -0.01 -0.03 0.08 -0.28 -0.35 4 5 6 A A A Frequencies -- 340.1613 421.0014 604.7762 Red. masses -- 1.8457 1.9479 4.0037 Frc consts -- 0.1258 0.2034 0.8628 IR Inten -- 4.4389 1.3510 7.9907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.10 0.04 0.14 -0.06 -0.04 -0.09 0.00 -0.02 2 6 -0.02 0.10 -0.07 0.04 0.05 0.17 -0.16 -0.17 0.18 3 6 -0.05 0.04 -0.03 -0.16 0.01 -0.05 0.11 0.34 -0.02 4 1 -0.00 0.18 -0.09 -0.42 0.29 -0.11 -0.02 0.32 0.01 5 1 -0.18 -0.14 -0.02 -0.12 -0.25 -0.33 0.07 0.18 -0.10 6 1 -0.01 0.09 -0.07 0.05 0.01 0.17 -0.11 -0.16 0.18 7 1 0.09 -0.21 0.21 0.14 -0.11 -0.17 -0.27 0.08 -0.22 8 1 -0.26 -0.16 0.04 -0.03 -0.08 -0.24 -0.04 0.05 -0.12 9 1 -0.26 -0.19 0.04 0.43 -0.15 -0.02 0.18 0.02 -0.00 10 5 0.18 0.01 0.02 -0.02 0.03 -0.03 0.12 -0.18 -0.10 11 1 0.32 -0.10 0.36 0.09 -0.01 0.20 0.03 -0.26 -0.04 12 1 -0.07 0.03 0.17 -0.12 0.13 -0.02 0.27 -0.11 -0.23 13 1 0.46 -0.03 -0.16 -0.01 -0.05 -0.10 0.16 -0.25 -0.16 7 8 9 A A A Frequencies -- 720.5282 798.4947 889.9728 Red. masses -- 2.5283 1.1611 1.3641 Frc consts -- 0.7734 0.4362 0.6366 IR Inten -- 1.9365 1.4449 3.6379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.01 -0.02 0.02 -0.02 -0.11 -0.01 -0.05 2 6 -0.04 -0.14 0.05 0.02 0.04 -0.02 0.05 -0.01 0.04 3 6 -0.03 -0.10 0.01 0.00 -0.01 0.00 0.09 -0.06 0.03 4 1 -0.01 -0.13 0.02 0.11 0.22 -0.10 -0.34 0.17 0.00 5 1 -0.09 -0.16 0.05 -0.12 -0.19 -0.00 0.34 -0.21 -0.43 6 1 -0.07 -0.37 0.06 -0.03 -0.14 -0.01 0.12 0.56 0.02 7 1 -0.24 0.10 -0.12 0.07 -0.05 0.04 -0.26 0.10 -0.12 8 1 0.09 0.05 -0.02 -0.10 -0.02 -0.03 0.05 0.05 0.01 9 1 0.03 0.04 -0.01 -0.06 -0.03 -0.02 -0.11 0.11 -0.05 10 5 0.12 0.31 -0.02 0.05 -0.04 0.09 -0.00 0.01 0.04 11 1 -0.19 -0.32 0.03 -0.07 0.10 -0.22 -0.03 0.04 -0.06 12 1 0.43 0.32 -0.21 0.18 0.50 -0.24 -0.05 0.08 0.03 13 1 0.18 0.14 -0.18 -0.42 -0.49 -0.00 0.07 -0.04 -0.04 10 11 12 A A A Frequencies -- 947.0947 987.9271 1058.2270 Red. masses -- 1.6456 1.2697 1.1557 Frc consts -- 0.8697 0.7301 0.7625 IR Inten -- 4.6032 3.0389 4.2883 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.07 -0.01 0.00 -0.02 0.07 0.02 0.00 -0.01 2 6 -0.08 -0.07 -0.09 -0.03 -0.02 -0.04 -0.02 0.00 0.01 3 6 -0.04 0.08 0.04 -0.04 0.02 -0.08 -0.06 -0.05 0.01 4 1 -0.29 0.10 0.07 0.04 -0.36 0.04 0.18 0.16 -0.10 5 1 -0.11 -0.09 -0.04 -0.02 0.30 0.13 0.29 0.32 -0.11 6 1 -0.23 0.36 -0.10 0.37 0.31 -0.05 -0.09 -0.04 0.02 7 1 0.09 0.08 0.22 -0.18 0.03 -0.22 0.06 -0.01 0.06 8 1 0.47 -0.04 0.37 0.03 0.05 -0.14 0.03 -0.01 0.05 9 1 -0.29 0.12 -0.03 0.38 -0.01 0.09 -0.04 -0.00 -0.01 10 5 0.01 0.02 0.04 0.03 -0.00 0.08 -0.07 -0.03 0.05 11 1 -0.18 -0.14 -0.10 -0.11 -0.01 -0.14 0.10 0.37 -0.07 12 1 -0.00 0.11 -0.00 -0.18 0.26 0.08 0.37 0.10 -0.26 13 1 0.04 -0.13 -0.09 0.15 -0.23 -0.16 0.52 0.01 -0.26 13 14 15 A A A Frequencies -- 1069.3450 1103.5163 1128.7313 Red. masses -- 1.1227 1.4719 1.1259 Frc consts -- 0.7564 1.0560 0.8452 IR Inten -- 2.1089 4.0057 6.5917 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.05 -0.03 -0.14 0.00 -0.01 -0.02 -0.05 2 6 -0.03 -0.02 -0.05 0.05 0.12 -0.01 0.03 -0.01 0.03 3 6 0.01 -0.01 0.03 -0.04 0.01 0.02 -0.03 0.02 -0.06 4 1 0.35 0.39 -0.16 0.07 0.11 -0.03 -0.04 -0.28 0.05 5 1 -0.31 -0.34 0.15 0.04 0.10 0.01 -0.01 0.22 0.09 6 1 0.20 0.37 -0.06 -0.06 -0.40 0.01 0.12 0.23 0.03 7 1 -0.13 0.02 -0.14 -0.52 0.24 -0.17 -0.05 0.05 0.04 8 1 0.08 0.04 -0.06 0.54 0.09 0.11 0.11 -0.01 0.09 9 1 0.25 -0.00 0.07 0.07 0.27 0.00 -0.18 0.06 -0.06 10 5 -0.05 0.00 -0.02 0.02 -0.04 -0.02 -0.01 -0.01 0.02 11 1 0.04 0.05 0.06 0.03 0.04 -0.03 0.33 -0.02 0.52 12 1 0.28 -0.14 -0.14 -0.10 0.01 0.03 0.38 0.07 -0.23 13 1 -0.02 0.18 0.10 -0.05 0.03 0.06 -0.30 -0.00 0.20 16 17 18 A A A Frequencies -- 1171.6238 1199.2057 1225.2898 Red. masses -- 1.1145 1.0969 1.4469 Frc consts -- 0.9014 0.9294 1.2798 IR Inten -- 32.5310 28.8843 0.8486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.02 0.02 0.01 0.01 -0.01 -0.01 -0.11 2 6 0.03 -0.02 0.00 -0.04 0.01 0.01 0.07 -0.02 0.13 3 6 0.03 0.04 -0.00 -0.01 -0.03 -0.01 -0.05 0.01 -0.04 4 1 -0.32 -0.22 0.15 0.25 0.11 -0.10 0.44 0.10 -0.14 5 1 -0.33 -0.29 0.17 0.21 0.14 -0.13 -0.24 0.03 0.23 6 1 0.12 -0.14 0.01 -0.07 0.10 0.01 0.39 0.14 0.13 7 1 -0.02 0.01 0.01 0.06 -0.02 0.03 0.01 0.07 0.14 8 1 0.01 0.00 0.01 -0.02 -0.01 0.01 0.04 -0.06 0.16 9 1 -0.05 0.01 -0.02 0.00 -0.02 0.01 -0.41 0.06 -0.13 10 5 -0.04 -0.06 0.01 0.03 -0.06 -0.02 -0.00 0.01 -0.00 11 1 0.12 0.28 -0.16 -0.15 -0.38 0.07 -0.22 -0.07 -0.23 12 1 -0.05 0.39 -0.19 -0.22 0.50 -0.13 -0.20 -0.06 0.14 13 1 0.32 0.37 0.13 0.02 0.42 0.36 0.14 -0.03 -0.11 19 20 21 A A A Frequencies -- 1296.4169 1435.0135 1461.9678 Red. masses -- 1.4532 1.2218 1.4298 Frc consts -- 1.4390 1.4823 1.8005 IR Inten -- 5.0992 1.3111 2.2523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 -0.07 0.00 -0.06 -0.12 0.02 -0.01 2 6 0.06 -0.06 -0.10 -0.09 0.04 0.02 0.13 -0.06 -0.01 3 6 -0.07 0.05 0.12 0.02 0.01 0.01 -0.02 -0.00 -0.02 4 1 -0.26 0.31 0.06 0.18 -0.24 0.06 -0.19 0.25 -0.08 5 1 0.16 0.21 -0.05 0.08 -0.23 -0.27 -0.12 0.27 0.34 6 1 0.73 -0.30 -0.12 0.30 -0.10 0.02 -0.41 0.16 -0.00 7 1 0.08 -0.05 -0.01 0.30 -0.14 0.36 0.27 -0.27 0.10 8 1 -0.05 0.01 -0.03 0.35 0.06 0.33 0.32 0.17 0.09 9 1 -0.03 -0.04 -0.02 0.43 -0.03 -0.02 0.38 -0.08 0.02 10 5 -0.02 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 11 1 -0.08 -0.19 0.14 0.04 0.04 -0.00 -0.08 -0.09 -0.01 12 1 0.05 -0.01 -0.04 0.01 -0.03 0.02 -0.03 0.03 0.00 13 1 -0.02 0.02 0.04 -0.02 -0.02 -0.01 0.03 0.02 -0.00 22 23 24 A A A Frequencies -- 1514.3765 1529.3163 1560.9815 Red. masses -- 1.0554 1.0733 1.7156 Frc consts -- 1.4261 1.4789 2.4631 IR Inten -- 4.7429 5.7538 1.0658 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 0.02 0.01 -0.05 -0.02 -0.00 -0.01 2 6 -0.02 -0.01 0.00 -0.02 0.01 -0.00 0.16 -0.07 -0.05 3 6 0.02 -0.02 -0.01 0.03 -0.04 -0.02 -0.12 0.11 0.06 4 1 -0.10 0.10 -0.03 -0.19 0.16 -0.06 0.41 -0.32 0.15 5 1 -0.01 0.07 0.11 -0.02 0.13 0.20 0.02 -0.23 -0.43 6 1 0.03 0.01 -0.00 0.00 -0.01 -0.00 -0.31 0.09 -0.06 7 1 0.05 0.15 0.55 -0.29 0.36 0.18 -0.19 0.22 0.17 8 1 -0.22 -0.03 -0.35 -0.31 -0.29 0.51 -0.30 -0.14 0.06 9 1 0.19 0.65 -0.01 0.31 -0.29 -0.01 0.25 0.04 0.01 10 5 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 11 1 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.05 -0.02 0.02 12 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.03 13 1 -0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.00 -0.01 25 26 27 A A A Frequencies -- 2330.3857 2574.4419 2677.6779 Red. masses -- 1.0642 1.0444 1.1348 Frc consts -- 3.4051 4.0783 4.7937 IR Inten -- 19.7001 53.2797 100.4729 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 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 4 1 0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 1 0.01 0.03 -0.02 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 6 1 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 7 1 -0.00 0.00 0.00 -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 -0.01 10 5 -0.06 0.03 0.04 -0.00 -0.06 -0.00 -0.06 0.01 -0.10 11 1 0.74 -0.45 -0.49 -0.02 -0.01 0.01 -0.01 0.00 -0.02 12 1 -0.00 0.01 0.03 0.33 0.25 0.56 0.33 0.27 0.57 13 1 -0.03 0.01 -0.01 -0.29 0.39 -0.52 0.29 -0.39 0.50 28 29 30 A A A Frequencies -- 3041.0503 3105.7321 3129.5695 Red. masses -- 1.0409 1.0956 1.1023 Frc consts -- 5.6718 6.2265 6.3609 IR Inten -- 36.9090 21.5916 17.5320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.01 0.01 0.07 -0.05 0.03 -0.05 -0.07 2 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 5 1 0.00 -0.00 0.01 0.01 -0.00 0.01 0.02 -0.01 0.01 6 1 -0.00 0.00 0.01 -0.00 -0.00 -0.06 -0.00 -0.00 -0.14 7 1 0.50 0.58 -0.24 -0.37 -0.41 0.17 -0.00 -0.02 -0.01 8 1 0.14 -0.36 -0.11 0.22 -0.49 -0.17 -0.27 0.64 0.18 9 1 -0.04 0.00 0.44 -0.04 0.03 0.58 -0.04 0.00 0.67 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 -0.01 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3163.4344 3180.0451 3249.4808 Red. masses -- 1.0567 1.0896 1.1179 Frc consts -- 6.2303 6.4924 6.9547 IR Inten -- 6.1058 9.9554 3.0510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 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 6 0.03 -0.05 -0.03 0.00 0.00 0.01 -0.05 0.01 -0.08 4 1 0.11 0.25 0.70 -0.02 -0.04 -0.10 0.08 0.22 0.59 5 1 -0.45 0.31 -0.36 -0.03 0.03 -0.03 0.53 -0.36 0.40 6 1 0.00 0.00 0.05 0.02 0.02 0.98 0.00 0.00 0.11 7 1 -0.00 -0.00 0.00 -0.03 -0.03 0.01 -0.00 -0.00 0.00 8 1 -0.00 0.01 0.00 -0.03 0.06 0.02 -0.00 0.00 0.00 9 1 -0.00 0.00 0.04 -0.01 0.00 0.12 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 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.00 0.00 0.00 0.00 0.00 0.01 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 -- 142.984629 294.284839 357.456884 X 0.999716 -0.022608 0.007532 Y 0.022539 0.999704 0.009198 Z -0.007738 -0.009026 0.999929 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.60576 0.29432 0.24231 Rotational constants (GHZ): 12.62192 6.13263 5.04884 1 imaginary frequencies ignored. Zero-point vibrational energy 295535.4 (Joules/Mol) 70.63465 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 324.07 386.50 489.42 605.73 870.14 (Kelvin) 1036.68 1148.86 1280.47 1362.66 1421.41 1522.55 1538.55 1587.71 1623.99 1685.71 1725.39 1762.92 1865.25 2064.66 2103.45 2178.85 2200.35 2245.90 3352.91 3704.05 3852.58 4375.39 4468.46 4502.75 4551.48 4575.38 4675.28 Zero-point correction= 0.112563 (Hartree/Particle) Thermal correction to Energy= 0.117713 Thermal correction to Enthalpy= 0.118657 Thermal correction to Gibbs Free Energy= 0.085586 Sum of electronic and zero-point Energies= -144.422770 Sum of electronic and thermal Energies= -144.417620 Sum of electronic and thermal Enthalpies= -144.416676 Sum of electronic and thermal Free Energies= -144.449748 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.866 18.635 69.606 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.994 Rotational 0.889 2.981 24.223 Vibrational 72.089 12.673 7.388 Vibration 1 0.650 1.803 1.917 Vibration 2 0.673 1.731 1.605 Vibration 3 0.720 1.595 1.211 Vibration 4 0.784 1.425 0.889 Vibration 5 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.429946D-39 -39.366586 -90.644914 Total V=0 0.256435D+13 12.408978 28.572727 Vib (Bot) 0.593287D-51 -51.226735 -117.953916 Vib (Bot) 1 0.876242D+00 -0.057376 -0.132113 Vib (Bot) 2 0.719923D+00 -0.142714 -0.328611 Vib (Bot) 3 0.545817D+00 -0.262953 -0.605471 Vib (Bot) 4 0.416756D+00 -0.380119 -0.875255 Vib (Bot) 5 0.245687D+00 -0.609618 -1.403698 Vib (V=0) 0.353858D+01 0.548829 1.263725 Vib (V=0) 1 0.150886D+01 0.178649 0.411355 Vib (V=0) 2 0.137652D+01 0.138783 0.319559 Vib (V=0) 3 0.124021D+01 0.093497 0.215284 Vib (V=0) 4 0.115091D+01 0.061042 0.140554 Vib (V=0) 5 0.105710D+01 0.024117 0.055531 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.165068D+08 7.217663 16.619283 Rotational 0.439022D+05 4.642486 10.689719 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016099 -0.000013012 -0.000015673 2 6 0.000015710 0.000031448 -0.000030185 3 6 0.000051794 -0.000011379 0.000004536 4 1 0.000001844 -0.000031641 0.000000780 5 1 -0.000013182 0.000004620 -0.000000668 6 1 0.000006032 -0.000001074 0.000018053 7 1 0.000001730 0.000002428 0.000000212 8 1 0.000001388 -0.000001020 0.000011971 9 1 -0.000001729 0.000000750 0.000002686 10 5 -0.000078656 -0.000044950 0.000068224 11 1 0.000033078 0.000019476 -0.000036331 12 1 -0.000027909 0.000016666 -0.000040419 13 1 0.000025999 0.000027687 0.000016815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078656 RMS 0.000026532 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041528 RMS 0.000014203 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 --- -0.01056 0.00218 0.00426 0.01542 0.02329 Eigenvalues --- 0.02387 0.02815 0.02913 0.03948 0.04605 Eigenvalues --- 0.04676 0.04784 0.05021 0.06008 0.06431 Eigenvalues --- 0.08279 0.09029 0.11086 0.12785 0.12948 Eigenvalues --- 0.15798 0.16191 0.16536 0.24098 0.24414 Eigenvalues --- 0.31179 0.33300 0.34033 0.34815 0.35664 Eigenvalues --- 0.36076 0.36390 0.38829 Eigenvectors required to have negative eigenvalues: R11 D23 D24 R7 A20 1 -0.65992 -0.29494 0.27740 -0.24583 -0.21378 D25 D13 D21 D22 D11 1 -0.16274 -0.15081 -0.14987 0.14520 0.14270 Angle between quadratic step and forces= 40.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039666 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86403 0.00000 0.00000 -0.00003 -0.00003 2.86400 R2 2.07545 -0.00000 0.00000 -0.00001 -0.00001 2.07543 R3 2.06841 -0.00001 0.00000 -0.00002 -0.00002 2.06839 R4 2.06908 -0.00000 0.00000 -0.00001 -0.00001 2.06907 R5 2.66097 0.00002 0.00000 -0.00000 -0.00000 2.66097 R6 2.05391 0.00000 0.00000 0.00003 0.00003 2.05393 R7 3.29725 -0.00000 0.00000 -0.00001 -0.00001 3.29725 R8 2.05420 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R9 2.05162 -0.00000 0.00000 -0.00002 -0.00002 2.05161 R10 3.45995 0.00002 0.00000 0.00035 0.00035 3.46030 R11 3.22163 0.00001 0.00000 0.00080 0.00080 3.22243 R12 2.35305 0.00002 0.00000 0.00007 0.00007 2.35311 R13 2.26109 -0.00001 0.00000 -0.00007 -0.00007 2.26103 R14 2.26141 0.00001 0.00000 0.00010 0.00010 2.26150 A1 1.93204 0.00000 0.00000 0.00005 0.00005 1.93208 A2 1.94064 -0.00002 0.00000 -0.00017 -0.00017 1.94048 A3 1.94126 -0.00000 0.00000 0.00001 0.00001 1.94127 A4 1.88161 0.00001 0.00000 0.00005 0.00005 1.88166 A5 1.88697 0.00000 0.00000 0.00004 0.00004 1.88700 A6 1.87895 0.00001 0.00000 0.00003 0.00003 1.87898 A7 2.13009 0.00001 0.00000 0.00031 0.00031 2.13040 A8 2.01358 0.00000 0.00000 -0.00001 -0.00001 2.01357 A9 2.01635 0.00002 0.00000 0.00028 0.00028 2.01663 A10 2.02941 -0.00002 0.00000 -0.00030 -0.00030 2.02911 A11 1.88669 -0.00002 0.00000 -0.00043 -0.00043 1.88626 A12 2.09769 0.00002 0.00000 0.00017 0.00017 2.09786 A13 2.11260 -0.00002 0.00000 -0.00020 -0.00020 2.11240 A14 1.82639 -0.00001 0.00000 -0.00023 -0.00023 1.82616 A15 2.01016 -0.00000 0.00000 0.00006 0.00006 2.01021 A16 1.97039 0.00003 0.00000 0.00060 0.00060 1.97099 A17 1.60094 0.00001 0.00000 -0.00014 -0.00014 1.60080 A18 1.94237 -0.00002 0.00000 -0.00059 -0.00059 1.94179 A19 1.60662 0.00001 0.00000 0.00033 0.00033 1.60695 A20 1.92525 -0.00001 0.00000 0.00014 0.00014 1.92539 A21 1.88340 -0.00000 0.00000 0.00019 0.00019 1.88359 A22 1.85795 0.00002 0.00000 -0.00003 -0.00003 1.85792 A23 2.05030 0.00001 0.00000 0.00034 0.00034 2.05064 A24 2.06558 0.00001 0.00000 0.00003 0.00003 2.06561 A25 1.82024 0.00004 0.00000 0.00116 0.00116 1.82140 A26 1.80585 -0.00004 0.00000 -0.00105 -0.00105 1.80480 A27 2.16367 -0.00002 0.00000 -0.00038 -0.00038 2.16329 D1 1.58665 -0.00001 0.00000 -0.00053 -0.00053 1.58612 D2 -1.04929 -0.00000 0.00000 -0.00043 -0.00043 -1.04972 D3 3.01022 0.00001 0.00000 -0.00006 -0.00006 3.01015 D4 -2.60546 -0.00001 0.00000 -0.00054 -0.00054 -2.60600 D5 1.04179 -0.00000 0.00000 -0.00044 -0.00044 1.04135 D6 -1.18189 0.00001 0.00000 -0.00008 -0.00008 -1.18197 D7 -0.51158 -0.00001 0.00000 -0.00061 -0.00061 -0.51220 D8 3.13567 -0.00001 0.00000 -0.00051 -0.00051 3.13515 D9 0.91198 0.00001 0.00000 -0.00015 -0.00015 0.91184 D10 0.10366 -0.00001 0.00000 -0.00025 -0.00025 0.10341 D11 -2.64688 -0.00000 0.00000 -0.00033 -0.00033 -2.64721 D12 1.86365 -0.00000 0.00000 -0.00051 -0.00051 1.86314 D13 2.73534 -0.00001 0.00000 -0.00027 -0.00027 2.73506 D14 -0.01521 -0.00000 0.00000 -0.00035 -0.00035 -0.01556 D15 -1.78787 -0.00000 0.00000 -0.00053 -0.00053 -1.78839 D16 -2.00284 0.00002 0.00000 0.00089 0.00089 -2.00195 D17 2.30212 -0.00003 0.00000 -0.00065 -0.00065 2.30146 D18 -0.05495 -0.00001 0.00000 -0.00028 -0.00028 -0.05523 D19 1.99455 0.00002 0.00000 0.00106 0.00106 1.99560 D20 0.01632 -0.00002 0.00000 -0.00048 -0.00048 0.01584 D21 -2.34075 -0.00001 0.00000 -0.00011 -0.00011 -2.34086 D22 -2.74762 -0.00001 0.00000 -0.00012 -0.00012 -2.74774 D23 0.48185 -0.00002 0.00000 0.00005 0.00005 0.48191 D24 -0.45585 0.00000 0.00000 -0.00004 -0.00004 -0.45588 D25 2.77363 -0.00001 0.00000 0.00014 0.00014 2.77377 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001287 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-1.410405D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5156 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4081 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0869 -DE/DX = 0.0 ! ! R7 R(2,10) 1.7448 -DE/DX = 0.0 ! ! R8 R(3,4) 1.087 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0857 -DE/DX = 0.0 ! ! R10 R(3,10) 1.8309 -DE/DX = 0.0 ! ! R11 R(3,11) 1.7048 -DE/DX = 0.0 ! ! R12 R(10,11) 1.2452 -DE/DX = 0.0 ! ! R13 R(10,12) 1.1965 -DE/DX = 0.0 ! ! R14 R(10,13) 1.1967 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.6975 -DE/DX = 0.0 ! ! A2 A(2,1,8) 111.1907 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.2261 -DE/DX = 0.0 ! ! A4 A(7,1,8) 107.8085 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.1154 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.6561 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.0452 -DE/DX = 0.0 ! ! A8 A(1,2,6) 115.3697 -DE/DX = 0.0 ! ! A9 A(1,2,10) 115.5281 -DE/DX = 0.0 ! ! A10 A(3,2,6) 116.2767 -DE/DX = 0.0 ! ! A11 A(6,2,10) 108.0993 -DE/DX = 0.0 ! ! A12 A(2,3,4) 120.1887 -DE/DX = 0.0 ! ! A13 A(2,3,5) 121.0431 -DE/DX = 0.0 ! ! A14 A(2,3,11) 104.6445 -DE/DX = 0.0 ! ! A15 A(4,3,5) 115.1735 -DE/DX = 0.0 ! ! A16 A(4,3,10) 112.895 -DE/DX = 0.0 ! ! A17 A(4,3,11) 91.7273 -DE/DX = 0.0 ! ! A18 A(5,3,10) 111.2898 -DE/DX = 0.0 ! ! A19 A(5,3,11) 92.0528 -DE/DX = 0.0 ! ! A20 A(2,10,11) 110.3086 -DE/DX = 0.0 ! ! A21 A(2,10,12) 107.9111 -DE/DX = 0.0 ! ! A22 A(2,10,13) 106.4525 -DE/DX = 0.0 ! ! A23 A(3,10,12) 117.4733 -DE/DX = 0.0 ! ! A24 A(3,10,13) 118.349 -DE/DX = 0.0 ! ! A25 A(11,10,12) 104.2923 -DE/DX = 0.0 ! ! A26 A(11,10,13) 103.4674 -DE/DX = 0.0 ! ! A27 A(12,10,13) 123.9692 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 90.9082 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -60.1197 -DE/DX = 0.0 ! ! D3 D(7,1,2,10) 172.4727 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -149.2819 -DE/DX = 0.0 ! ! D5 D(8,1,2,6) 59.6902 -DE/DX = 0.0 ! ! D6 D(8,1,2,10) -67.7174 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) -29.3116 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) 179.6604 -DE/DX = 0.0 ! ! D9 D(9,1,2,10) 52.2529 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 5.9395 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -151.6552 -DE/DX = 0.0 ! ! D12 D(1,2,3,11) 106.7791 -DE/DX = 0.0 ! ! D13 D(6,2,3,4) 156.7232 -DE/DX = 0.0 ! ! D14 D(6,2,3,5) -0.8715 -DE/DX = 0.0 ! ! D15 D(6,2,3,11) -102.4372 -DE/DX = 0.0 ! ! D16 D(1,2,10,11) -114.7544 -DE/DX = 0.0 ! ! D17 D(1,2,10,12) 131.9016 -DE/DX = 0.0 ! ! D18 D(1,2,10,13) -3.1484 -DE/DX = 0.0 ! ! D19 D(6,2,10,11) 114.2791 -DE/DX = 0.0 ! ! D20 D(6,2,10,12) 0.935 -DE/DX = 0.0 ! ! D21 D(6,2,10,13) -134.1149 -DE/DX = 0.0 ! ! D22 D(4,3,10,12) -157.4272 -DE/DX = 0.0 ! ! D23 D(4,3,10,13) 27.6082 -DE/DX = 0.0 ! ! D24 D(5,3,10,12) -26.1181 -DE/DX = 0.0 ! ! D25 D(5,3,10,13) 158.9173 -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 0.993376D+00 0.252491D+01 0.842219D+01 x 0.406325D+00 0.103277D+01 0.344497D+01 y -0.901348D+00 -0.229100D+01 -0.764195D+01 z -0.962643D-01 -0.244679D+00 -0.816163D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.475339D+02 0.704380D+01 0.783729D+01 aniso 0.104890D+02 0.155431D+01 0.172940D+01 xx 0.455248D+02 0.674608D+01 0.750603D+01 yx -0.579486D+00 -0.858710D-01 -0.955444D-01 yy 0.485282D+02 0.719114D+01 0.800122D+01 zx 0.383220D+01 0.567874D+00 0.631845D+00 zy 0.431556D+01 0.639500D+00 0.711540D+00 zz 0.485487D+02 0.719418D+01 0.800461D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02297201 -0.08613913 0.04355219 6 -1.08963373 2.54704517 -0.31869006 6 0.23324437 4.72428029 0.44969380 1 2.15230973 4.56806592 1.16558778 1 -0.76524026 6.43163782 0.99477296 1 -3.13943896 2.67591817 -0.30373190 1 -0.62003019 -0.87484089 1.86809318 1 -0.67460750 -1.36787565 -1.44333725 1 2.04548833 -0.06959231 -0.00423043 5 0.02006114 4.17869822 -2.96031103 1 1.26183407 6.06310782 -2.29410315 1 -1.76597806 5.04218656 -4.04520843 1 1.56642708 2.84603171 -3.93330095 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.993376D+00 0.252491D+01 0.842219D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.993376D+00 0.252491D+01 0.842219D+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 0.475339D+02 0.704380D+01 0.783729D+01 aniso 0.104890D+02 0.155431D+01 0.172940D+01 xx 0.421449D+02 0.624522D+01 0.694875D+01 yx 0.248925D+01 0.368869D+00 0.410422D+00 yy 0.515458D+02 0.763829D+01 0.849875D+01 zx -0.183016D+00 -0.271201D-01 -0.301752D-01 zy -0.263181D+01 -0.389994D+00 -0.433927D+00 zz 0.489112D+02 0.724789D+01 0.806436D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\Freq\RB3LYP\6-31G(d)\C3H9B1\BESSELMAN\25-Jul-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C3H9B borane + propene TS2\\0,1\C,-0.0192102413,-0.0299350718,-0. 0386210652\C,0.015149499,0.0351428223,1.4751686063\C,1.2253059062,0.05 56907701,2.1948335522\H,2.1736769386,0.1219944172,1.6677302722\H,1.284 1076216,-0.3433461761,3.2027991472\H,-0.8373406712,-0.4117930069,1.979 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HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 4 minutes 46.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 24.4 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 25 09:48:09 2020.