Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200948/Gau-22512.inp" -scrdir="/scratch/webmo-13362/200948/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22513. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Jan-2018 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- Isopropanol ----------- 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 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 O 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.5 B7 1.05 B8 1.09 B9 1.09 B10 1.09 B11 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 D1 -180. D2 -60. D3 60. D4 -120. D5 180. D6 120. D7 -60. D8 60. D9 -180. 10 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,10) 1.09 estimate D2E/DX2 ! ! R3 R(1,11) 1.09 estimate D2E/DX2 ! ! R4 R(1,12) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.5 estimate D2E/DX2 ! ! R7 R(2,9) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.09 estimate D2E/DX2 ! ! R9 R(3,5) 1.09 estimate D2E/DX2 ! ! R10 R(3,6) 1.09 estimate D2E/DX2 ! ! R11 R(7,8) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(10,1,11) 109.4712 estimate D2E/DX2 ! ! A5 A(10,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(11,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,9) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,9) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,9) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.4712 estimate D2E/DX2 ! ! D1 D(10,1,2,3) -60.0 estimate D2E/DX2 ! ! D2 D(10,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(10,1,2,9) 60.0 estimate D2E/DX2 ! ! D4 D(11,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(11,1,2,7) -60.0 estimate D2E/DX2 ! ! D6 D(11,1,2,9) 180.0 estimate D2E/DX2 ! ! D7 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D8 D(12,1,2,7) 60.0 estimate D2E/DX2 ! ! D9 D(12,1,2,9) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D13 D(7,2,3,4) -60.0 estimate D2E/DX2 ! ! D14 D(7,2,3,5) 60.0 estimate D2E/DX2 ! ! D15 D(7,2,3,6) 180.0 estimate D2E/DX2 ! ! D16 D(9,2,3,4) 60.0 estimate D2E/DX2 ! ! D17 D(9,2,3,5) 180.0 estimate D2E/DX2 ! ! D18 D(9,2,3,6) -60.0 estimate D2E/DX2 ! ! D19 D(1,2,7,8) 180.0 estimate D2E/DX2 ! ! D20 D(3,2,7,8) 60.0 estimate D2E/DX2 ! ! D21 D(9,2,7,8) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 1 0 1.451926 0.000000 3.143333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 8 0 -0.707107 -1.224745 2.040000 8 1 0 -0.707107 -1.224745 3.090000 9 1 0 -0.513831 0.889981 1.903333 10 1 0 0.513831 0.889981 -0.363333 11 1 0 0.513831 -0.889981 -0.363333 12 1 0 -1.027662 0.000000 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 H 3.462461 2.163046 1.090000 0.000000 5 H 2.740870 2.163046 1.090000 1.779963 0.000000 6 H 2.740870 2.163046 1.090000 1.779963 1.779963 7 O 2.482257 1.500000 2.482257 2.716389 2.716389 8 H 3.398250 2.098214 2.690000 2.482794 3.035830 9 H 2.163046 1.090000 2.163046 2.488748 3.059760 10 H 1.090000 2.163046 2.740870 3.737486 3.080996 11 H 1.090000 2.163046 2.740870 3.737486 2.514809 12 H 1.090000 2.163046 3.462461 4.294772 3.737486 6 7 8 9 10 6 H 0.000000 7 O 3.426188 0.000000 8 H 3.684599 1.050000 0.000000 9 H 2.488748 2.127933 2.432612 0.000000 10 H 2.514809 3.426188 4.229452 2.488748 0.000000 11 H 3.080996 2.716389 3.678079 3.059760 1.779963 12 H 3.737486 2.716389 3.678079 2.488748 1.779963 11 12 11 H 0.000000 12 H 1.779963 0.000000 Stoichiometry C3H8O Framework group C1[X(C3H8O)] Deg. of freedom 30 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 -1.463794 -0.027196 -0.095244 2 6 0 0.000294 -0.047659 0.381859 3 6 0 0.717247 1.224681 -0.106742 4 1 0 1.753517 1.210197 0.230948 5 1 0 0.690478 1.261315 -1.195797 6 1 0 0.215200 2.103081 0.298795 7 8 0 0.691185 -1.256467 -0.176219 8 1 0 1.689427 -1.270419 0.149078 9 1 0 0.027063 -0.084293 1.470914 10 1 0 -1.965841 0.851205 0.310293 11 1 0 -1.490563 0.009439 -1.184299 12 1 0 -1.971248 -0.927747 0.250584 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2760220 7.8268716 4.5953125 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2660715350 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 76 RedAO= T EigKep= 4.66D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5217425. 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) = -194.343759477 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13856 -10.23593 -10.17403 -10.17336 -0.97132 Alpha occ. eigenvalues -- -0.76665 -0.68504 -0.57709 -0.49100 -0.44330 Alpha occ. eigenvalues -- -0.42429 -0.38967 -0.38321 -0.35886 -0.34840 Alpha occ. eigenvalues -- -0.31160 -0.25729 Alpha virt. eigenvalues -- 0.05655 0.11052 0.13867 0.14735 0.15921 Alpha virt. eigenvalues -- 0.17282 0.19507 0.20018 0.20979 0.22921 Alpha virt. eigenvalues -- 0.25318 0.51160 0.52865 0.55866 0.56775 Alpha virt. eigenvalues -- 0.57969 0.64602 0.70018 0.70797 0.76257 Alpha virt. eigenvalues -- 0.79277 0.86015 0.89233 0.90298 0.91402 Alpha virt. eigenvalues -- 0.92112 0.93435 0.97065 0.98649 1.02057 Alpha virt. eigenvalues -- 1.04094 1.18249 1.36606 1.41119 1.41839 Alpha virt. eigenvalues -- 1.50719 1.67864 1.74890 1.78283 1.79658 Alpha virt. eigenvalues -- 1.84498 1.93566 1.97805 2.03125 2.12876 Alpha virt. eigenvalues -- 2.17347 2.23006 2.25233 2.25630 2.31209 Alpha virt. eigenvalues -- 2.48094 2.50639 2.51023 2.69541 2.83966 Alpha virt. eigenvalues -- 3.68988 4.17686 4.28730 4.50174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110481 0.380683 -0.055329 0.005699 -0.008621 -0.002650 2 C 0.380683 4.694459 0.363498 -0.030030 -0.029020 -0.023436 3 C -0.055329 0.363498 5.180316 0.365784 0.369140 0.341155 4 H 0.005699 -0.030030 0.365784 0.584969 -0.030268 -0.027142 5 H -0.008621 -0.029020 0.369140 -0.030268 0.554498 -0.026729 6 H -0.002650 -0.023436 0.341155 -0.027142 -0.026729 0.591577 7 O -0.041722 0.231848 -0.046341 -0.001299 0.002002 0.003593 8 H 0.005637 -0.017246 -0.004014 0.004821 -0.000554 -0.000049 9 H -0.054542 0.372388 -0.062901 -0.004349 0.006123 0.001551 10 H 0.365289 -0.027834 -0.002707 -0.000015 0.000120 0.002179 11 H 0.368899 -0.028923 -0.009278 -0.000040 0.006120 0.000360 12 H 0.368295 -0.027280 0.005999 -0.000218 -0.000044 -0.000177 7 8 9 10 11 12 1 C -0.041722 0.005637 -0.054542 0.365289 0.368899 0.368295 2 C 0.231848 -0.017246 0.372388 -0.027834 -0.028923 -0.027280 3 C -0.046341 -0.004014 -0.062901 -0.002707 -0.009278 0.005999 4 H -0.001299 0.004821 -0.004349 -0.000015 -0.000040 -0.000218 5 H 0.002002 -0.000554 0.006123 0.000120 0.006120 -0.000044 6 H 0.003593 -0.000049 0.001551 0.002179 0.000360 -0.000177 7 O 8.300313 0.212971 -0.035483 0.002440 0.001437 0.001519 8 H 0.212971 0.434668 -0.003907 -0.000216 -0.000117 -0.000160 9 H -0.035483 -0.003907 0.658109 -0.000325 0.006060 -0.004470 10 H 0.002440 -0.000216 -0.000325 0.572554 -0.028345 -0.027788 11 H 0.001437 -0.000117 0.006060 -0.028345 0.555139 -0.027956 12 H 0.001519 -0.000160 -0.004470 -0.027788 -0.027956 0.554742 Mulliken charges: 1 1 C -0.442120 2 C 0.140893 3 C -0.445323 4 H 0.132088 5 H 0.157232 6 H 0.139769 7 O -0.631277 8 H 0.368165 9 H 0.121744 10 H 0.144648 11 H 0.156643 12 H 0.157538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016709 2 C 0.262638 3 C -0.016234 7 O -0.263112 Electronic spatial extent (au): = 326.0996 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5947 Y= 1.2126 Z= 0.9506 Tot= 1.6516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.9620 YY= -28.6477 ZZ= -26.3452 XY= -1.2425 XZ= 0.8851 YZ= -0.9895 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0230 YY= -2.6627 ZZ= -0.3603 XY= -1.2425 XZ= 0.8851 YZ= -0.9895 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.2225 YYY= -2.2199 ZZZ= -0.9438 XYY= 1.1373 XXY= -6.6660 XXZ= 1.6177 XZZ= 0.6600 YZZ= -1.1361 YYZ= 1.6116 XYZ= -1.1101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -182.1696 YYYY= -177.3550 ZZZZ= -53.0369 XXXY= -14.1845 XXXZ= 1.1299 YYYX= -8.4863 YYYZ= 0.6639 ZZZX= 0.6359 ZZZY= -0.7192 XXYY= -54.1677 XXZZ= -42.0244 YYZZ= -38.5713 XXYZ= -0.7312 YYXZ= 0.1510 ZZXY= -1.3202 N-N= 1.322660715350D+02 E-N=-7.171211149658D+02 KE= 1.923336771508D+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 -0.010496257 -0.006706308 0.017191903 2 6 0.006133917 -0.026114263 0.009252849 3 6 -0.015336232 0.000473277 -0.001624475 4 1 0.004126670 0.000442357 0.004413247 5 1 0.002497272 -0.002228850 0.000210269 6 1 0.004378751 0.002796431 0.001024562 7 8 0.009678483 0.021794620 0.033896583 8 1 0.003711564 0.006513498 -0.058453043 9 1 -0.004665834 0.003431977 0.002429031 10 1 0.000940210 0.002298034 -0.001249556 11 1 0.000840133 -0.002210024 -0.002838674 12 1 -0.001808678 -0.000490748 -0.004252695 ------------------------------------------------------------------- Cartesian Forces: Max 0.058453043 RMS 0.013787067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058453790 RMS 0.010641503 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00369 0.04513 0.04830 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.06707 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.19564 0.28519 Eigenvalues --- 0.28519 0.32377 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.39877 RFO step: Lambda=-1.73271926D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06396176 RMS(Int)= 0.00117619 Iteration 2 RMS(Cart)= 0.00097991 RMS(Int)= 0.00043872 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00043872 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00885 0.00000 -0.02925 -0.02925 2.88093 R2 2.05980 0.00274 0.00000 0.00749 0.00749 2.06729 R3 2.05980 0.00315 0.00000 0.00861 0.00861 2.06841 R4 2.05980 0.00312 0.00000 0.00854 0.00854 2.06834 R5 2.91018 -0.00275 0.00000 -0.00908 -0.00908 2.90110 R6 2.83459 -0.03761 0.00000 -0.11026 -0.11026 2.72433 R7 2.05980 0.00581 0.00000 0.01590 0.01590 2.07570 R8 2.05980 0.00441 0.00000 0.01208 0.01208 2.07188 R9 2.05980 0.00293 0.00000 0.00801 0.00801 2.06781 R10 2.05980 0.00401 0.00000 0.01096 0.01096 2.07076 R11 1.98421 -0.05845 0.00000 -0.14048 -0.14048 1.84373 A1 1.91063 -0.00068 0.00000 -0.00459 -0.00458 1.90605 A2 1.91063 0.00194 0.00000 0.01078 0.01068 1.92132 A3 1.91063 0.00457 0.00000 0.02670 0.02660 1.93723 A4 1.91063 -0.00093 0.00000 -0.00712 -0.00710 1.90353 A5 1.91063 -0.00190 0.00000 -0.01037 -0.01037 1.90026 A6 1.91063 -0.00301 0.00000 -0.01540 -0.01561 1.89503 A7 1.91063 0.01114 0.00000 0.05748 0.05748 1.96811 A8 1.91063 -0.01193 0.00000 -0.07108 -0.07161 1.83902 A9 1.91063 -0.00033 0.00000 0.00132 -0.00031 1.91032 A10 1.91063 0.00262 0.00000 0.01754 0.01894 1.92958 A11 1.91063 -0.00352 0.00000 0.00526 0.00469 1.91532 A12 1.91063 0.00202 0.00000 -0.01052 -0.01142 1.89921 A13 1.91063 0.00490 0.00000 0.02722 0.02702 1.93766 A14 1.91063 0.00067 0.00000 0.00366 0.00359 1.91423 A15 1.91063 0.00369 0.00000 0.02132 0.02112 1.93176 A16 1.91063 -0.00294 0.00000 -0.01759 -0.01766 1.89298 A17 1.91063 -0.00426 0.00000 -0.02380 -0.02411 1.88652 A18 1.91063 -0.00205 0.00000 -0.01080 -0.01087 1.89977 A19 1.91063 -0.01487 0.00000 -0.08388 -0.08388 1.82675 D1 -1.04720 0.00019 0.00000 -0.01275 -0.01332 -1.06051 D2 3.14159 -0.00254 0.00000 -0.02591 -0.02520 3.11640 D3 1.04720 0.00249 0.00000 0.02970 0.02958 1.07678 D4 1.04720 -0.00018 0.00000 -0.01768 -0.01831 1.02888 D5 -1.04720 -0.00291 0.00000 -0.03084 -0.03019 -1.07739 D6 3.14159 0.00212 0.00000 0.02477 0.02458 -3.11701 D7 3.14159 0.00012 0.00000 -0.01358 -0.01411 3.12749 D8 1.04720 -0.00260 0.00000 -0.02674 -0.02599 1.02121 D9 -1.04720 0.00243 0.00000 0.02886 0.02879 -1.01841 D10 3.14159 0.00355 0.00000 0.02771 0.02766 -3.11393 D11 -1.04720 0.00335 0.00000 0.02507 0.02496 -1.02224 D12 1.04720 0.00351 0.00000 0.02713 0.02696 1.07416 D13 -1.04720 -0.00263 0.00000 -0.01340 -0.01307 -1.06026 D14 1.04720 -0.00283 0.00000 -0.01604 -0.01577 1.03142 D15 3.14159 -0.00267 0.00000 -0.01398 -0.01377 3.12782 D16 1.04720 -0.00071 0.00000 -0.01233 -0.01242 1.03477 D17 3.14159 -0.00090 0.00000 -0.01497 -0.01513 3.12646 D18 -1.04720 -0.00075 0.00000 -0.01290 -0.01313 -1.06033 D19 3.14159 0.00483 0.00000 0.02997 0.02937 -3.11222 D20 1.04720 -0.00311 0.00000 -0.00765 -0.00758 1.03962 D21 -1.04720 -0.00164 0.00000 -0.01839 -0.01786 -1.06506 Item Value Threshold Converged? Maximum Force 0.058454 0.000450 NO RMS Force 0.010642 0.000300 NO Maximum Displacement 0.279073 0.001800 NO RMS Displacement 0.063699 0.001200 NO Predicted change in Energy=-9.188642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033608 -0.021959 0.019203 2 6 0 0.021729 0.000068 1.542559 3 6 0 1.457934 -0.001689 2.084907 4 1 0 1.464294 -0.013923 3.181212 5 1 0 1.986442 -0.889838 1.725427 6 1 0 1.998629 0.891192 1.751455 7 8 0 -0.681324 -1.184596 1.967585 8 1 0 -0.663539 -1.146034 2.942321 9 1 0 -0.514535 0.883217 1.915366 10 1 0 0.463659 0.870489 -0.371968 11 1 0 0.476639 -0.911861 -0.362609 12 1 0 -1.068998 -0.034574 -0.335458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524520 0.000000 3 C 2.547988 1.535197 0.000000 4 H 3.498868 2.183202 1.096392 0.000000 5 H 2.782987 2.164595 1.094237 1.777407 0.000000 6 H 2.822150 2.178503 1.095800 1.774528 1.781262 7 O 2.359545 1.441651 2.447337 2.728926 2.694902 8 H 3.194522 1.934547 2.558385 2.422069 2.927262 9 H 2.155474 1.098415 2.168510 2.514555 3.071593 10 H 1.093963 2.149035 2.790253 3.795859 3.133159 11 H 1.094558 2.160607 2.789568 3.786875 2.576798 12 H 1.094520 2.172058 3.499233 4.334162 3.783443 6 7 8 9 10 6 H 0.000000 7 O 3.396727 0.000000 8 H 3.557469 0.975660 0.000000 9 H 2.518516 2.075185 2.279188 0.000000 10 H 2.620208 3.317811 4.039982 2.487755 0.000000 11 H 3.168079 2.616308 3.503912 3.064947 1.782422 12 H 3.823949 2.603238 3.484763 2.493186 1.780312 11 12 11 H 0.000000 12 H 1.777459 0.000000 Stoichiometry C3H8O Framework group C1[X(C3H8O)] Deg. of freedom 30 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 -1.314622 0.587134 -0.089243 2 6 0 -0.002637 -0.036550 0.373224 3 6 0 1.228377 0.745635 -0.105965 4 1 0 2.155096 0.257670 0.218314 5 1 0 1.228787 0.798570 -1.198921 6 1 0 1.220924 1.764307 0.297804 7 8 0 0.000336 -1.370188 -0.174278 8 1 0 0.829822 -1.768511 0.150073 9 1 0 0.004094 -0.103638 1.469568 10 1 0 -1.394077 1.600202 0.315891 11 1 0 -1.342824 0.635999 -1.182346 12 1 0 -2.171214 -0.000408 0.255749 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6683888 7.9436182 4.7463589 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2717027748 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 76 RedAO= T EigKep= 4.35D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "/scratch/webmo-13362/200948/Gau-22513.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.971757 0.000376 -0.002174 0.235971 Ang= 27.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5217425. 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) = -194.352786464 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0094 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 0.002066852 0.004303490 0.002657372 2 6 -0.001783260 -0.011094459 -0.002735152 3 6 -0.004624887 0.001669980 -0.003204903 4 1 0.000377324 0.000204397 0.000684763 5 1 0.000833266 -0.000463802 0.000162409 6 1 0.001043666 0.000150728 0.000737753 7 8 0.003684061 0.006702317 0.008691930 8 1 -0.002438140 -0.004510546 -0.004214757 9 1 0.000167211 0.003186180 0.000086785 10 1 0.000221566 0.000255103 -0.003253377 11 1 0.000275619 -0.000238505 -0.000402853 12 1 0.000176722 -0.000164883 0.000790030 ------------------------------------------------------------------- Cartesian Forces: Max 0.011094459 RMS 0.003338566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009105269 RMS 0.001842900 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.03D-03 DEPred=-9.19D-03 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 5.0454D-01 7.5182D-01 Trust test= 9.82D-01 RLast= 2.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00369 0.04237 0.04785 Eigenvalues --- 0.05483 0.05528 0.05588 0.05682 0.07278 Eigenvalues --- 0.15535 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16346 0.17568 0.20470 0.28225 Eigenvalues --- 0.28617 0.32367 0.34507 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34882 0.38136 RFO step: Lambda=-1.05078974D-03 EMin= 2.36823462D-03 Quartic linear search produced a step of -0.01987. Iteration 1 RMS(Cart)= 0.01416778 RMS(Int)= 0.00036465 Iteration 2 RMS(Cart)= 0.00033727 RMS(Int)= 0.00005357 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00005357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88093 0.00005 0.00058 -0.00256 -0.00198 2.87894 R2 2.06729 0.00148 -0.00015 0.00483 0.00468 2.07197 R3 2.06841 0.00046 -0.00017 0.00209 0.00191 2.07033 R4 2.06834 -0.00042 -0.00017 -0.00039 -0.00056 2.06778 R5 2.90110 -0.00279 0.00018 -0.01040 -0.01022 2.89088 R6 2.72433 -0.00109 0.00219 -0.01350 -0.01130 2.71302 R7 2.07570 0.00251 -0.00032 0.00851 0.00820 2.08390 R8 2.07188 0.00068 -0.00024 0.00304 0.00280 2.07468 R9 2.06781 0.00073 -0.00016 0.00278 0.00262 2.07043 R10 2.07076 0.00041 -0.00022 0.00217 0.00195 2.07271 R11 1.84373 -0.00444 0.00279 -0.02378 -0.02099 1.82274 A1 1.90605 0.00456 0.00009 0.03079 0.03084 1.93690 A2 1.92132 -0.00019 -0.00021 -0.00173 -0.00203 1.91929 A3 1.93723 -0.00184 -0.00053 -0.01059 -0.01114 1.92610 A4 1.90353 -0.00176 0.00014 -0.00748 -0.00743 1.89610 A5 1.90026 -0.00112 0.00021 -0.00485 -0.00460 1.89566 A6 1.89503 0.00029 0.00031 -0.00647 -0.00624 1.88879 A7 1.96811 -0.00121 -0.00114 0.00000 -0.00132 1.96679 A8 1.83902 0.00232 0.00142 0.01559 0.01700 1.85602 A9 1.91032 -0.00055 0.00001 -0.01318 -0.01328 1.89704 A10 1.92958 -0.00038 -0.00038 0.00704 0.00659 1.93616 A11 1.91532 -0.00013 -0.00009 -0.01495 -0.01515 1.90017 A12 1.89921 0.00006 0.00023 0.00685 0.00721 1.90642 A13 1.93766 0.00003 -0.00054 0.00149 0.00096 1.93862 A14 1.91423 0.00063 -0.00007 0.00490 0.00480 1.91903 A15 1.93176 0.00150 -0.00042 0.01175 0.01131 1.94307 A16 1.89298 -0.00047 0.00035 -0.00575 -0.00540 1.88758 A17 1.88652 -0.00096 0.00048 -0.00958 -0.00910 1.87742 A18 1.89977 -0.00081 0.00022 -0.00344 -0.00328 1.89649 A19 1.82675 0.00911 0.00167 0.04728 0.04895 1.87570 D1 -1.06051 0.00050 0.00026 0.00321 0.00344 -1.05707 D2 3.11640 0.00015 0.00050 -0.01556 -0.01515 3.10124 D3 1.07678 -0.00090 -0.00059 -0.02549 -0.02606 1.05072 D4 1.02888 0.00105 0.00036 0.01207 0.01244 1.04132 D5 -1.07739 0.00070 0.00060 -0.00671 -0.00615 -1.08355 D6 -3.11701 -0.00035 -0.00049 -0.01663 -0.01706 -3.13407 D7 3.12749 0.00009 0.00028 -0.00402 -0.00370 3.12378 D8 1.02121 -0.00026 0.00052 -0.02279 -0.02230 0.99891 D9 -1.01841 -0.00130 -0.00057 -0.03272 -0.03321 -1.05161 D10 -3.11393 -0.00118 -0.00055 -0.01541 -0.01593 -3.12986 D11 -1.02224 -0.00134 -0.00050 -0.01845 -0.01893 -1.04117 D12 1.07416 -0.00098 -0.00054 -0.01213 -0.01262 1.06154 D13 -1.06026 0.00071 0.00026 0.00897 0.00923 -1.05103 D14 1.03142 0.00055 0.00031 0.00594 0.00623 1.03766 D15 3.12782 0.00090 0.00027 0.01225 0.01254 3.14036 D16 1.03477 0.00046 0.00025 0.01234 0.01256 1.04733 D17 3.12646 0.00030 0.00030 0.00930 0.00956 3.13602 D18 -1.06033 0.00065 0.00026 0.01562 0.01587 -1.04446 D19 -3.11222 -0.00039 -0.00058 -0.01579 -0.01634 -3.12856 D20 1.03962 -0.00014 0.00015 -0.02933 -0.02924 1.01037 D21 -1.06506 0.00022 0.00035 -0.01959 -0.01921 -1.08427 Item Value Threshold Converged? Maximum Force 0.009105 0.000450 NO RMS Force 0.001843 0.000300 NO Maximum Displacement 0.062069 0.001800 NO RMS Displacement 0.014085 0.001200 NO Predicted change in Energy=-5.383587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030145 -0.015668 0.020195 2 6 0 0.022910 -0.005761 1.542710 3 6 0 1.454007 -0.000717 2.083257 4 1 0 1.461354 -0.005626 3.181094 5 1 0 1.988566 -0.891185 1.734387 6 1 0 2.002269 0.889808 1.752485 7 8 0 -0.686181 -1.175280 1.979240 8 1 0 -0.672778 -1.178879 2.943695 9 1 0 -0.499789 0.893623 1.908711 10 1 0 0.458025 0.873821 -0.395354 11 1 0 0.477559 -0.906356 -0.366053 12 1 0 -1.068476 -0.037289 -0.324368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523472 0.000000 3 C 2.541487 1.529789 0.000000 4 H 3.495132 2.180234 1.097872 0.000000 5 H 2.789297 2.164374 1.095626 1.776268 0.000000 6 H 2.819827 2.182638 1.096830 1.770682 1.781138 7 O 2.369165 1.435669 2.443527 2.724785 2.700914 8 H 3.211369 1.955236 2.579076 2.446916 2.937336 9 H 2.147991 1.102752 2.155836 2.504733 3.067220 10 H 1.096441 2.172345 2.810749 3.817207 3.161265 11 H 1.095571 2.158970 2.787965 3.789645 2.587512 12 H 1.094222 2.162891 3.487250 4.323112 3.783268 6 7 8 9 10 6 H 0.000000 7 O 3.397613 0.000000 8 H 3.585293 0.964555 0.000000 9 H 2.506934 2.078480 2.323012 0.000000 10 H 2.645403 3.338671 4.079405 2.495299 0.000000 11 H 3.168461 2.631922 3.514537 3.060994 1.780525 12 H 3.821296 2.597650 3.484256 2.485285 1.779148 11 12 11 H 0.000000 12 H 1.774046 0.000000 Stoichiometry C3H8O Framework group C1[X(C3H8O)] Deg. of freedom 30 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 -1.331963 0.550305 -0.088269 2 6 0 -0.002384 -0.039507 0.364839 3 6 0 1.198686 0.784282 -0.103195 4 1 0 2.141917 0.329878 0.227191 5 1 0 1.211014 0.838916 -1.197389 6 1 0 1.163902 1.804218 0.298748 7 8 0 0.050766 -1.371872 -0.167254 8 1 0 0.882959 -1.765603 0.120490 9 1 0 0.005718 -0.087784 1.466504 10 1 0 -1.470260 1.561053 0.313533 11 1 0 -1.365469 0.600752 -1.182165 12 1 0 -2.161946 -0.076937 0.250874 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6308651 7.9878296 4.7383855 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3464632809 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 76 RedAO= T EigKep= 4.37D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "/scratch/webmo-13362/200948/Gau-22513.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 0.000119 0.000572 -0.016469 Ang= 1.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5217425. 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) = -194.353269940 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0094 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 0.000363689 -0.000043540 0.000009877 2 6 -0.001591162 -0.001450537 0.001502286 3 6 -0.000083525 0.000065537 -0.000426810 4 1 0.000006658 -0.000019783 -0.000015669 5 1 0.000432559 0.000001421 0.000121727 6 1 -0.000143854 -0.000252184 0.000047888 7 8 0.001090680 0.001701767 -0.006424490 8 1 0.000144218 -0.000031480 0.005142505 9 1 0.000069643 0.000695537 -0.000004472 10 1 -0.000228336 -0.000491420 0.000463986 11 1 0.000087023 -0.000092156 -0.000418561 12 1 -0.000147593 -0.000083163 0.000001733 ------------------------------------------------------------------- Cartesian Forces: Max 0.006424490 RMS 0.001495864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005140945 RMS 0.000827628 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.83D-04 DEPred=-5.38D-04 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2183D-01 Trust test= 8.98D-01 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00368 0.04277 0.04744 Eigenvalues --- 0.05410 0.05483 0.05533 0.05622 0.07177 Eigenvalues --- 0.14523 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16124 0.16327 0.17880 0.20554 0.27981 Eigenvalues --- 0.28598 0.31689 0.34672 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34834 0.35185 0.46218 RFO step: Lambda=-8.25493455D-05 EMin= 2.36142684D-03 Quartic linear search produced a step of -0.08509. Iteration 1 RMS(Cart)= 0.00428519 RMS(Int)= 0.00002386 Iteration 2 RMS(Cart)= 0.00002345 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87894 -0.00005 0.00017 -0.00045 -0.00028 2.87866 R2 2.07197 -0.00067 -0.00040 -0.00108 -0.00147 2.07050 R3 2.07033 0.00026 -0.00016 0.00093 0.00077 2.07110 R4 2.06778 0.00014 0.00005 0.00028 0.00033 2.06811 R5 2.89088 0.00010 0.00087 -0.00110 -0.00024 2.89065 R6 2.71302 -0.00236 0.00096 -0.00807 -0.00711 2.70591 R7 2.08390 0.00053 -0.00070 0.00250 0.00180 2.08571 R8 2.07468 -0.00001 -0.00024 0.00035 0.00011 2.07479 R9 2.07043 0.00017 -0.00022 0.00081 0.00058 2.07102 R10 2.07271 -0.00029 -0.00017 -0.00048 -0.00065 2.07206 R11 1.82274 0.00514 0.00179 0.00862 0.01041 1.83315 A1 1.93690 -0.00042 -0.00262 0.00159 -0.00103 1.93587 A2 1.91929 0.00059 0.00017 0.00336 0.00354 1.92283 A3 1.92610 -0.00009 0.00095 -0.00203 -0.00108 1.92501 A4 1.89610 -0.00009 0.00063 -0.00153 -0.00089 1.89521 A5 1.89566 0.00019 0.00039 -0.00029 0.00009 1.89575 A6 1.88879 -0.00017 0.00053 -0.00120 -0.00067 1.88813 A7 1.96679 -0.00004 0.00011 -0.00195 -0.00182 1.96497 A8 1.85602 -0.00048 -0.00145 -0.00145 -0.00290 1.85312 A9 1.89704 0.00012 0.00113 -0.00139 -0.00025 1.89679 A10 1.93616 0.00028 -0.00056 0.00149 0.00092 1.93709 A11 1.90017 -0.00014 0.00129 -0.00212 -0.00083 1.89935 A12 1.90642 0.00027 -0.00061 0.00570 0.00508 1.91150 A13 1.93862 -0.00008 -0.00008 -0.00044 -0.00052 1.93810 A14 1.91903 0.00061 -0.00041 0.00444 0.00403 1.92306 A15 1.94307 -0.00013 -0.00096 0.00065 -0.00031 1.94276 A16 1.88758 -0.00022 0.00046 -0.00155 -0.00109 1.88649 A17 1.87742 0.00003 0.00077 -0.00176 -0.00099 1.87644 A18 1.89649 -0.00024 0.00028 -0.00157 -0.00129 1.89520 A19 1.87570 -0.00004 -0.00417 0.00651 0.00234 1.87805 D1 -1.05707 -0.00001 -0.00029 -0.00931 -0.00960 -1.06667 D2 3.10124 -0.00001 0.00129 -0.00900 -0.00771 3.09354 D3 1.05072 -0.00013 0.00222 -0.01419 -0.01198 1.03874 D4 1.04132 -0.00001 -0.00106 -0.00799 -0.00905 1.03227 D5 -1.08355 -0.00001 0.00052 -0.00768 -0.00716 -1.09070 D6 -3.13407 -0.00013 0.00145 -0.01288 -0.01143 3.13768 D7 3.12378 0.00009 0.00032 -0.00864 -0.00832 3.11546 D8 0.99891 0.00009 0.00190 -0.00833 -0.00643 0.99248 D9 -1.05161 -0.00003 0.00283 -0.01352 -0.01070 -1.06231 D10 -3.12986 0.00010 0.00136 0.00012 0.00148 -3.12838 D11 -1.04117 0.00017 0.00161 0.00080 0.00241 -1.03876 D12 1.06154 0.00020 0.00107 0.00221 0.00328 1.06481 D13 -1.05103 -0.00034 -0.00079 -0.00201 -0.00279 -1.05383 D14 1.03766 -0.00027 -0.00053 -0.00133 -0.00186 1.03579 D15 3.14036 -0.00024 -0.00107 0.00008 -0.00099 3.13937 D16 1.04733 0.00008 -0.00107 0.00460 0.00353 1.05086 D17 3.13602 0.00015 -0.00081 0.00527 0.00446 3.14048 D18 -1.04446 0.00018 -0.00135 0.00668 0.00533 -1.03913 D19 -3.12856 -0.00011 0.00139 -0.01420 -0.01281 -3.14136 D20 1.01037 0.00008 0.00249 -0.01176 -0.00926 1.00111 D21 -1.08427 -0.00009 0.00163 -0.01372 -0.01210 -1.09637 Item Value Threshold Converged? Maximum Force 0.005141 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.012333 0.001800 NO RMS Displacement 0.004287 0.001200 NO Predicted change in Energy=-4.538783D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029995 -0.016344 0.020935 2 6 0 0.021331 -0.003876 1.543341 3 6 0 1.452681 -0.002444 2.082884 4 1 0 1.460183 -0.006926 3.180781 5 1 0 1.988676 -0.892939 1.735319 6 1 0 2.002094 0.887208 1.752814 7 8 0 -0.688657 -1.169681 1.975982 8 1 0 -0.668882 -1.182181 2.945761 9 1 0 -0.497285 0.899943 1.907098 10 1 0 0.452810 0.875375 -0.394047 11 1 0 0.482727 -0.903828 -0.367211 12 1 0 -1.068361 -0.043815 -0.323659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523323 0.000000 3 C 2.539716 1.529664 0.000000 4 H 3.493615 2.179797 1.097932 0.000000 5 H 2.789725 2.167426 1.095935 1.775862 0.000000 6 H 2.818723 2.182048 1.096486 1.769812 1.780284 7 O 2.363521 1.431908 2.441147 2.724161 2.702335 8 H 3.212781 1.957442 2.576308 2.443230 2.934526 9 H 2.148384 1.103708 2.155823 2.505266 3.069843 10 H 1.095660 2.170882 2.811672 3.817414 3.165441 11 H 1.095979 2.161715 2.785008 3.787889 2.586239 12 H 1.094396 2.162108 3.485514 4.321573 3.782310 6 7 8 9 10 6 H 0.000000 7 O 3.394221 0.000000 8 H 3.583239 0.970061 0.000000 9 H 2.504169 2.079594 2.333133 0.000000 10 H 2.647533 3.332002 4.079957 2.489690 0.000000 11 H 3.163984 2.633130 3.518447 3.063740 1.779657 12 H 3.821810 2.588454 3.484905 2.488591 1.778714 11 12 11 H 0.000000 12 H 1.774089 0.000000 Stoichiometry C3H8O Framework group C1[X(C3H8O)] Deg. of freedom 30 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 -1.327349 0.556790 -0.088719 2 6 0 -0.002016 -0.040839 0.366080 3 6 0 1.202818 0.776325 -0.103483 4 1 0 2.143733 0.316556 0.226282 5 1 0 1.217399 0.833805 -1.197812 6 1 0 1.174584 1.795608 0.299690 7 8 0 0.040264 -1.369293 -0.166635 8 1 0 0.878530 -1.770424 0.111614 9 1 0 0.005775 -0.085290 1.468865 10 1 0 -1.462759 1.564406 0.319750 11 1 0 -1.359610 0.616028 -1.182621 12 1 0 -2.160480 -0.069998 0.244042 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6558906 7.9905496 4.7484518 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4155726407 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 76 RedAO= T EigKep= 4.35D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "/scratch/webmo-13362/200948/Gau-22513.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000447 -0.000027 0.002968 Ang= -0.34 deg. Keep R1 ints in memory in canonical form, NReq=5217425. 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) = -194.353315766 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0094 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 0.000096042 0.000033571 -0.000426164 2 6 -0.000360763 -0.000597801 0.000519857 3 6 0.000276234 0.000189313 0.000006172 4 1 0.000001267 -0.000006010 0.000047321 5 1 0.000012044 0.000051642 0.000012923 6 1 -0.000035908 -0.000030175 -0.000017594 7 8 -0.000042435 0.000187143 -0.000059561 8 1 0.000072042 0.000085931 -0.000158731 9 1 0.000112120 0.000136209 -0.000042731 10 1 -0.000039290 -0.000059539 0.000142586 11 1 -0.000030541 0.000026777 -0.000005134 12 1 -0.000060812 -0.000017060 -0.000018943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597801 RMS 0.000183501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308666 RMS 0.000098691 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.58D-05 DEPred=-4.54D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-02 DXNew= 8.4853D-01 1.1690D-01 Trust test= 1.01D+00 RLast= 3.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00234 0.00237 0.00363 0.04053 0.04835 Eigenvalues --- 0.05418 0.05483 0.05509 0.05610 0.07154 Eigenvalues --- 0.14653 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16021 0.16296 0.18071 0.20634 0.28231 Eigenvalues --- 0.28464 0.31175 0.34669 0.34787 0.34813 Eigenvalues --- 0.34813 0.34813 0.34839 0.35104 0.48580 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.17973670D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02733 -0.02733 Iteration 1 RMS(Cart)= 0.00111653 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87866 0.00031 -0.00001 0.00108 0.00108 2.87974 R2 2.07050 -0.00012 -0.00004 -0.00033 -0.00037 2.07013 R3 2.07110 -0.00004 0.00002 -0.00007 -0.00005 2.07105 R4 2.06811 0.00006 0.00001 0.00019 0.00020 2.06831 R5 2.89065 0.00025 -0.00001 0.00083 0.00082 2.89147 R6 2.70591 -0.00030 -0.00019 -0.00125 -0.00144 2.70448 R7 2.08571 0.00004 0.00005 0.00025 0.00030 2.08600 R8 2.07479 0.00005 0.00000 0.00018 0.00018 2.07497 R9 2.07102 -0.00004 0.00002 -0.00008 -0.00006 2.07096 R10 2.07206 -0.00004 -0.00002 -0.00011 -0.00013 2.07193 R11 1.83315 -0.00016 0.00028 -0.00046 -0.00018 1.83297 A1 1.93587 -0.00017 -0.00003 -0.00095 -0.00097 1.93489 A2 1.92283 0.00006 0.00010 0.00054 0.00064 1.92347 A3 1.92501 0.00002 -0.00003 0.00004 0.00001 1.92502 A4 1.89521 0.00005 -0.00002 0.00022 0.00019 1.89540 A5 1.89575 0.00006 0.00000 0.00017 0.00017 1.89592 A6 1.88813 -0.00002 -0.00002 0.00001 -0.00001 1.88811 A7 1.96497 -0.00004 -0.00005 -0.00022 -0.00027 1.96470 A8 1.85312 -0.00006 -0.00008 0.00049 0.00041 1.85353 A9 1.89679 0.00001 -0.00001 -0.00128 -0.00129 1.89550 A10 1.93709 0.00018 0.00003 0.00199 0.00201 1.93910 A11 1.89935 -0.00010 -0.00002 -0.00188 -0.00191 1.89744 A12 1.91150 0.00002 0.00014 0.00095 0.00109 1.91259 A13 1.93810 0.00000 -0.00001 0.00008 0.00007 1.93817 A14 1.92306 0.00005 0.00011 0.00043 0.00054 1.92360 A15 1.94276 -0.00005 -0.00001 -0.00027 -0.00028 1.94248 A16 1.88649 -0.00001 -0.00003 -0.00005 -0.00008 1.88641 A17 1.87644 0.00002 -0.00003 0.00003 0.00000 1.87644 A18 1.89520 -0.00001 -0.00004 -0.00024 -0.00028 1.89492 A19 1.87805 -0.00020 0.00006 -0.00082 -0.00075 1.87729 D1 -1.06667 0.00009 -0.00026 0.00078 0.00052 -1.06615 D2 3.09354 -0.00006 -0.00021 -0.00188 -0.00209 3.09145 D3 1.03874 -0.00006 -0.00033 -0.00260 -0.00293 1.03581 D4 1.03227 0.00009 -0.00025 0.00079 0.00055 1.03282 D5 -1.09070 -0.00007 -0.00020 -0.00186 -0.00206 -1.09276 D6 3.13768 -0.00006 -0.00031 -0.00259 -0.00290 3.13478 D7 3.11546 0.00012 -0.00023 0.00117 0.00094 3.11640 D8 0.99248 -0.00004 -0.00018 -0.00149 -0.00167 0.99082 D9 -1.06231 -0.00003 -0.00029 -0.00222 -0.00251 -1.06483 D10 -3.12838 -0.00004 0.00004 -0.00046 -0.00041 -3.12880 D11 -1.03876 -0.00003 0.00007 -0.00018 -0.00011 -1.03888 D12 1.06481 -0.00004 0.00009 -0.00037 -0.00028 1.06453 D13 -1.05383 -0.00002 -0.00008 0.00139 0.00131 -1.05251 D14 1.03579 0.00000 -0.00005 0.00166 0.00161 1.03741 D15 3.13937 -0.00002 -0.00003 0.00147 0.00145 3.14082 D16 1.05086 0.00005 0.00010 0.00259 0.00268 1.05354 D17 3.14048 0.00007 0.00012 0.00286 0.00298 -3.13972 D18 -1.03913 0.00005 0.00015 0.00267 0.00282 -1.03631 D19 -3.14136 0.00000 -0.00035 -0.00303 -0.00338 3.13844 D20 1.00111 -0.00002 -0.00025 -0.00426 -0.00451 0.99661 D21 -1.09637 -0.00002 -0.00033 -0.00379 -0.00412 -1.10049 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.003949 0.001800 NO RMS Displacement 0.001116 0.001200 YES Predicted change in Energy=-1.815900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030175 -0.016844 0.020658 2 6 0 0.020929 -0.004959 1.543647 3 6 0 1.452747 -0.002602 2.083174 4 1 0 1.460458 -0.007107 3.181164 5 1 0 1.989850 -0.892377 1.735577 6 1 0 2.001218 0.887525 1.753042 7 8 0 -0.690747 -1.168862 1.976117 8 1 0 -0.667913 -1.182406 2.945720 9 1 0 -0.495709 0.900632 1.906287 10 1 0 0.452572 0.875357 -0.392833 11 1 0 0.482678 -0.903819 -0.368402 12 1 0 -1.068588 -0.044047 -0.324152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523893 0.000000 3 C 2.540321 1.530098 0.000000 4 H 3.494407 2.180301 1.098026 0.000000 5 H 2.790699 2.168179 1.095903 1.775861 0.000000 6 H 2.818793 2.182183 1.096419 1.769836 1.780024 7 O 2.363751 1.431147 2.442578 2.725710 2.705532 8 H 3.212668 1.956194 2.575484 2.442688 2.934667 9 H 2.148041 1.103864 2.154902 2.505173 3.069532 10 H 1.095464 2.170536 2.811009 3.816809 3.165159 11 H 1.095951 2.162659 2.786297 3.789402 2.588132 12 H 1.094502 2.162694 3.486268 4.322578 3.783674 6 7 8 9 10 6 H 0.000000 7 O 3.394873 0.000000 8 H 3.582088 0.969967 0.000000 9 H 2.501660 2.079836 2.334335 0.000000 10 H 2.646362 3.331356 4.078702 2.487132 0.000000 11 H 3.164712 2.635137 3.519216 3.063902 1.779598 12 H 3.821815 2.588283 3.485465 2.489069 1.778749 11 12 11 H 0.000000 12 H 1.774145 0.000000 Stoichiometry C3H8O Framework group C1[X(C3H8O)] Deg. of freedom 30 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 -1.326111 0.560270 -0.088670 2 6 0 -0.001758 -0.041647 0.365239 3 6 0 1.205183 0.773731 -0.103429 4 1 0 2.145221 0.311527 0.225746 5 1 0 1.220216 0.833145 -1.197617 6 1 0 1.178968 1.792396 0.301257 7 8 0 0.036065 -1.369962 -0.166109 8 1 0 0.874882 -1.771602 0.109405 9 1 0 0.006158 -0.084015 1.468261 10 1 0 -1.457745 1.567517 0.321415 11 1 0 -1.359171 0.621105 -1.182432 12 1 0 -2.160931 -0.064502 0.244002 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6535866 7.9880914 4.7458599 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4038339532 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 76 RedAO= T EigKep= 4.35D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "/scratch/webmo-13362/200948/Gau-22513.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000118 -0.000081 0.001296 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=5217425. 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) = -194.353317417 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0094 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 0.000041338 -0.000030657 -0.000132617 2 6 -0.000107511 -0.000008378 0.000034316 3 6 0.000101925 -0.000042666 0.000015848 4 1 -0.000013639 0.000000273 -0.000000788 5 1 0.000015363 0.000002365 0.000007133 6 1 -0.000058305 0.000002391 -0.000029039 7 8 0.000037053 0.000053698 0.000077480 8 1 -0.000001312 -0.000003561 -0.000046681 9 1 -0.000006494 0.000007155 0.000001331 10 1 0.000002146 0.000019290 0.000029534 11 1 -0.000012960 0.000004779 0.000022272 12 1 0.000002397 -0.000004688 0.000021210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132617 RMS 0.000042555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088936 RMS 0.000026884 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.65D-06 DEPred=-1.82D-06 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 8.4853D-01 3.4612D-02 Trust test= 9.09D-01 RLast= 1.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00233 0.00237 0.00360 0.03945 0.04830 Eigenvalues --- 0.05435 0.05488 0.05514 0.05602 0.07135 Eigenvalues --- 0.14865 0.15205 0.16000 0.16000 0.16008 Eigenvalues --- 0.16070 0.16374 0.18237 0.21034 0.27539 Eigenvalues --- 0.28324 0.31442 0.34678 0.34728 0.34813 Eigenvalues --- 0.34813 0.34823 0.34860 0.35395 0.48213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.87049315D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08999 -0.08940 -0.00058 Iteration 1 RMS(Cart)= 0.00033834 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87974 0.00006 0.00010 0.00018 0.00027 2.88001 R2 2.07013 0.00001 -0.00003 0.00003 0.00000 2.07013 R3 2.07105 -0.00002 0.00000 -0.00006 -0.00006 2.07099 R4 2.06831 -0.00001 0.00002 -0.00003 -0.00002 2.06829 R5 2.89147 0.00004 0.00007 0.00012 0.00019 2.89166 R6 2.70448 -0.00005 -0.00013 -0.00016 -0.00030 2.70418 R7 2.08600 0.00001 0.00003 0.00003 0.00006 2.08606 R8 2.07497 0.00000 0.00002 0.00000 0.00001 2.07498 R9 2.07096 0.00001 -0.00001 0.00002 0.00002 2.07097 R10 2.07193 -0.00002 -0.00001 -0.00006 -0.00008 2.07186 R11 1.83297 -0.00005 -0.00001 -0.00009 -0.00010 1.83287 A1 1.93489 -0.00005 -0.00009 -0.00032 -0.00041 1.93448 A2 1.92347 0.00000 0.00006 0.00000 0.00006 1.92353 A3 1.92502 -0.00002 0.00000 -0.00013 -0.00013 1.92489 A4 1.89540 0.00003 0.00002 0.00023 0.00025 1.89565 A5 1.89592 0.00003 0.00002 0.00011 0.00013 1.89604 A6 1.88811 0.00001 0.00000 0.00012 0.00012 1.88823 A7 1.96470 -0.00006 -0.00003 -0.00031 -0.00033 1.96436 A8 1.85353 0.00005 0.00004 0.00032 0.00035 1.85389 A9 1.89550 0.00001 -0.00012 0.00007 -0.00004 1.89545 A10 1.93910 -0.00001 0.00018 -0.00013 0.00005 1.93915 A11 1.89744 0.00002 -0.00017 0.00010 -0.00008 1.89736 A12 1.91259 -0.00001 0.00010 -0.00004 0.00007 1.91266 A13 1.93817 -0.00001 0.00001 -0.00006 -0.00005 1.93811 A14 1.92360 0.00004 0.00005 0.00034 0.00039 1.92399 A15 1.94248 -0.00009 -0.00002 -0.00066 -0.00068 1.94180 A16 1.88641 0.00000 -0.00001 0.00009 0.00009 1.88649 A17 1.87644 0.00004 0.00000 0.00018 0.00018 1.87662 A18 1.89492 0.00002 -0.00003 0.00013 0.00010 1.89502 A19 1.87729 0.00001 -0.00007 0.00012 0.00006 1.87735 D1 -1.06615 -0.00001 0.00004 -0.00029 -0.00025 -1.06640 D2 3.09145 0.00000 -0.00019 -0.00015 -0.00034 3.09111 D3 1.03581 -0.00001 -0.00027 -0.00031 -0.00058 1.03522 D4 1.03282 0.00000 0.00004 -0.00020 -0.00016 1.03266 D5 -1.09276 0.00001 -0.00019 -0.00006 -0.00025 -1.09302 D6 3.13478 -0.00001 -0.00027 -0.00023 -0.00049 3.13428 D7 3.11640 0.00000 0.00008 -0.00013 -0.00005 3.11635 D8 0.99082 0.00001 -0.00015 0.00001 -0.00015 0.99067 D9 -1.06483 0.00000 -0.00023 -0.00016 -0.00039 -1.06521 D10 -3.12880 -0.00002 -0.00004 -0.00009 -0.00012 -3.12892 D11 -1.03888 -0.00001 -0.00001 0.00021 0.00020 -1.03867 D12 1.06453 -0.00001 -0.00002 0.00017 0.00014 1.06467 D13 -1.05251 0.00000 0.00012 0.00002 0.00013 -1.05238 D14 1.03741 0.00002 0.00014 0.00032 0.00046 1.03787 D15 3.14082 0.00002 0.00013 0.00027 0.00040 3.14121 D16 1.05354 -0.00001 0.00024 -0.00005 0.00020 1.05374 D17 -3.13972 0.00001 0.00027 0.00025 0.00052 -3.13920 D18 -1.03631 0.00000 0.00026 0.00021 0.00046 -1.03585 D19 3.13844 -0.00002 -0.00031 -0.00047 -0.00078 3.13766 D20 0.99661 0.00002 -0.00041 -0.00022 -0.00063 0.99597 D21 -1.10049 0.00000 -0.00038 -0.00023 -0.00061 -1.10110 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001298 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-1.176731D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5239 -DE/DX = 0.0001 ! ! R2 R(1,10) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,11) 1.096 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4311 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1039 -DE/DX = 0.0 ! ! R8 R(3,4) 1.098 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0959 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0964 -DE/DX = 0.0 ! ! R11 R(7,8) 0.97 -DE/DX = -0.0001 ! ! A1 A(2,1,10) 110.8611 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.2066 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.2954 -DE/DX = 0.0 ! ! A4 A(10,1,11) 108.5987 -DE/DX = 0.0 ! ! A5 A(10,1,12) 108.6281 -DE/DX = 0.0 ! ! A6 A(11,1,12) 108.1809 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5688 -DE/DX = -0.0001 ! ! A8 A(1,2,7) 106.1997 -DE/DX = 0.0001 ! ! A9 A(1,2,9) 108.6041 -DE/DX = 0.0 ! ! A10 A(3,2,7) 111.1024 -DE/DX = 0.0 ! ! A11 A(3,2,9) 108.7151 -DE/DX = 0.0 ! ! A12 A(7,2,9) 109.5833 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.0488 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.2142 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.2961 -DE/DX = -0.0001 ! ! A16 A(4,3,5) 108.0831 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.5121 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.571 -DE/DX = 0.0 ! ! A19 A(2,7,8) 107.561 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -61.086 -DE/DX = 0.0 ! ! D2 D(10,1,2,7) 177.1271 -DE/DX = 0.0 ! ! D3 D(10,1,2,9) 59.3473 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 59.1762 -DE/DX = 0.0 ! ! D5 D(11,1,2,7) -62.6107 -DE/DX = 0.0 ! ! D6 D(11,1,2,9) 179.6095 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) 178.5566 -DE/DX = 0.0 ! ! D8 D(12,1,2,7) 56.7697 -DE/DX = 0.0 ! ! D9 D(12,1,2,9) -61.01 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.2669 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -59.5233 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 60.9931 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) -60.3046 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 59.4391 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) 179.9555 -DE/DX = 0.0 ! ! D16 D(9,2,3,4) 60.3636 -DE/DX = 0.0 ! ! D17 D(9,2,3,5) -179.8927 -DE/DX = 0.0 ! ! D18 D(9,2,3,6) -59.3763 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) 179.8195 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) 57.1013 -DE/DX = 0.0 ! ! D21 D(9,2,7,8) -63.0532 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030175 -0.016844 0.020658 2 6 0 0.020929 -0.004959 1.543647 3 6 0 1.452747 -0.002602 2.083174 4 1 0 1.460458 -0.007107 3.181164 5 1 0 1.989850 -0.892377 1.735577 6 1 0 2.001218 0.887525 1.753042 7 8 0 -0.690747 -1.168862 1.976117 8 1 0 -0.667913 -1.182406 2.945720 9 1 0 -0.495709 0.900632 1.906287 10 1 0 0.452572 0.875357 -0.392833 11 1 0 0.482678 -0.903819 -0.368402 12 1 0 -1.068588 -0.044047 -0.324152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523893 0.000000 3 C 2.540321 1.530098 0.000000 4 H 3.494407 2.180301 1.098026 0.000000 5 H 2.790699 2.168179 1.095903 1.775861 0.000000 6 H 2.818793 2.182183 1.096419 1.769836 1.780024 7 O 2.363751 1.431147 2.442578 2.725710 2.705532 8 H 3.212668 1.956194 2.575484 2.442688 2.934667 9 H 2.148041 1.103864 2.154902 2.505173 3.069532 10 H 1.095464 2.170536 2.811009 3.816809 3.165159 11 H 1.095951 2.162659 2.786297 3.789402 2.588132 12 H 1.094502 2.162694 3.486268 4.322578 3.783674 6 7 8 9 10 6 H 0.000000 7 O 3.394873 0.000000 8 H 3.582088 0.969967 0.000000 9 H 2.501660 2.079836 2.334335 0.000000 10 H 2.646362 3.331356 4.078702 2.487132 0.000000 11 H 3.164712 2.635137 3.519216 3.063902 1.779598 12 H 3.821815 2.588283 3.485465 2.489069 1.778749 11 12 11 H 0.000000 12 H 1.774145 0.000000 Stoichiometry C3H8O Framework group C1[X(C3H8O)] Deg. of freedom 30 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 -1.326111 0.560270 -0.088670 2 6 0 -0.001758 -0.041647 0.365239 3 6 0 1.205183 0.773731 -0.103429 4 1 0 2.145221 0.311527 0.225746 5 1 0 1.220216 0.833145 -1.197617 6 1 0 1.178968 1.792396 0.301257 7 8 0 0.036065 -1.369962 -0.166109 8 1 0 0.874882 -1.771602 0.109405 9 1 0 0.006158 -0.084015 1.468261 10 1 0 -1.457745 1.567517 0.321415 11 1 0 -1.359171 0.621105 -1.182432 12 1 0 -2.160931 -0.064502 0.244002 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6535866 7.9880914 4.7458599 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13524 -10.23288 -10.17578 -10.16962 -1.00839 Alpha occ. eigenvalues -- -0.76577 -0.68706 -0.58104 -0.50600 -0.44778 Alpha occ. eigenvalues -- -0.42897 -0.38768 -0.37779 -0.36159 -0.35161 Alpha occ. eigenvalues -- -0.31752 -0.26070 Alpha virt. eigenvalues -- 0.07205 0.12041 0.14463 0.14637 0.15952 Alpha virt. eigenvalues -- 0.17371 0.19464 0.19533 0.22751 0.24149 Alpha virt. eigenvalues -- 0.26542 0.50883 0.53043 0.56674 0.58158 Alpha virt. eigenvalues -- 0.58521 0.65007 0.70558 0.71818 0.76612 Alpha virt. eigenvalues -- 0.81634 0.86524 0.88633 0.89511 0.91125 Alpha virt. eigenvalues -- 0.91412 0.93055 0.96812 0.98783 1.03832 Alpha virt. eigenvalues -- 1.04183 1.17275 1.36336 1.41211 1.42086 Alpha virt. eigenvalues -- 1.50604 1.69464 1.74962 1.76788 1.81881 Alpha virt. eigenvalues -- 1.85577 1.95420 1.98977 2.05632 2.12245 Alpha virt. eigenvalues -- 2.18377 2.23472 2.25103 2.27768 2.40905 Alpha virt. eigenvalues -- 2.51116 2.53814 2.56664 2.71041 2.87196 Alpha virt. eigenvalues -- 3.74276 4.17403 4.28942 4.50580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.118124 0.386628 -0.050118 0.005387 -0.008361 -0.002674 2 C 0.386628 4.660260 0.364875 -0.028668 -0.028922 -0.020432 3 C -0.050118 0.364875 5.196767 0.364792 0.364827 0.341817 4 H 0.005387 -0.028668 0.364792 0.589860 -0.032179 -0.029066 5 H -0.008361 -0.028922 0.364827 -0.032179 0.562036 -0.025947 6 H -0.002674 -0.020432 0.341817 -0.029066 -0.025947 0.586463 7 O -0.058663 0.253193 -0.050353 -0.001814 0.002282 0.003724 8 H 0.008182 -0.024403 -0.004065 0.005299 -0.000643 -0.000111 9 H -0.056144 0.374024 -0.068121 -0.004678 0.006423 0.001994 10 H 0.360360 -0.027951 -0.001644 -0.000055 0.000154 0.001721 11 H 0.367243 -0.029222 -0.009252 -0.000053 0.005891 0.000336 12 H 0.368627 -0.025439 0.005730 -0.000194 -0.000074 -0.000153 7 8 9 10 11 12 1 C -0.058663 0.008182 -0.056144 0.360360 0.367243 0.368627 2 C 0.253193 -0.024403 0.374024 -0.027951 -0.029222 -0.025439 3 C -0.050353 -0.004065 -0.068121 -0.001644 -0.009252 0.005730 4 H -0.001814 0.005299 -0.004678 -0.000055 -0.000053 -0.000194 5 H 0.002282 -0.000643 0.006423 0.000154 0.005891 -0.000074 6 H 0.003724 -0.000111 0.001994 0.001721 0.000336 -0.000153 7 O 8.279055 0.228728 -0.041391 0.003252 0.001564 0.001746 8 H 0.228728 0.407232 -0.004265 -0.000326 -0.000129 -0.000171 9 H -0.041391 -0.004265 0.681058 -0.000114 0.006380 -0.005128 10 H 0.003252 -0.000326 -0.000114 0.582926 -0.028384 -0.028022 11 H 0.001564 -0.000129 0.006380 -0.028384 0.563849 -0.029744 12 H 0.001746 -0.000171 -0.005128 -0.028022 -0.029744 0.556167 Mulliken charges: 1 1 C -0.438591 2 C 0.146058 3 C -0.455254 4 H 0.131371 5 H 0.154512 6 H 0.142330 7 O -0.621322 8 H 0.384673 9 H 0.109961 10 H 0.138083 11 H 0.151522 12 H 0.156657 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007671 2 C 0.256019 3 C -0.027042 7 O -0.236648 Electronic spatial extent (au): = 319.1152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1606 Y= 0.6435 Z= 0.8180 Tot= 1.5589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.0706 YY= -26.5337 ZZ= -26.5077 XY= -2.6994 XZ= 0.2669 YZ= -1.1117 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9668 YY= -0.4964 ZZ= -0.4704 XY= -2.6994 XZ= 0.2669 YZ= -1.1117 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3031 YYY= -7.2802 ZZZ= -1.1734 XYY= 5.2763 XXY= -5.6241 XXZ= 0.5468 XZZ= 0.1330 YZZ= -1.4808 YYZ= 2.1134 XYZ= -0.4361 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -200.3752 YYYY= -147.4729 ZZZZ= -53.4920 XXXY= -3.6525 XXXZ= 0.2092 YYYX= -11.9798 YYYZ= 0.4779 ZZZX= 0.1867 ZZZY= -0.8582 XXYY= -56.2254 XXZZ= -43.0995 YYZZ= -36.0877 XXYZ= -0.2741 YYXZ= 0.5727 ZZXY= -0.6343 N-N= 1.344038339532D+02 E-N=-7.214606829776D+02 KE= 1.925401227540D+02 B after Tr= -0.016393 -0.022113 0.010253 Rot= 0.999995 0.000968 -0.001823 -0.002403 Ang= 0.36 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,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 O,2,B6,1,A5,3,D4,0 H,7,B7,2,A6,1,D5,0 H,2,B8,1,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.52389254 B2=1.53009771 B3=1.09802622 B4=1.09590281 B5=1.09641915 B6=1.43114678 B7=0.9699667 B8=1.10386425 B9=1.09546421 B10=1.09595148 B11=1.09450232 A1=112.56884937 A2=111.04882897 A3=110.21418744 A4=111.29606826 A5=106.19970325 A6=107.5609916 A7=108.60408672 A8=110.86108765 A9=110.20664463 A10=110.29544361 D1=-179.26692863 D2=-59.52327944 D3=60.99311017 D4=-121.78689682 D5=179.81947148 D6=120.43333784 D7=-61.08599301 D8=59.1761987 D9=178.55664587 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C3H8O1\SBLOCK\23-Jan-2018\0\ \#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Isopropanol\\0,1\C,-0.0 236291752,-0.0130590299,0.0204222216\C,0.0274739359,-0.0011736134,1.54 34112865\C,1.4592922466,0.00118299,2.0829386397\H,1.4670034216,-0.0033 214476,3.1809285446\H,1.996395448,-0.8885917045,1.7353410189\H,2.00776 33481,0.891310604,1.752806508\O,-0.6842012476,-1.1650762217,1.97588124 7\H,-0.6613676296,-1.1786203739,2.9454845623\H,-0.4891637228,0.9044169 919,1.9060508743\H,0.4591176337,0.8791418952,-0.393068845\H,0.48922377 52,-0.9000333522,-0.3686382581\H,-1.0620421843,-0.0402616184,-0.324387 5304\\Version=EM64L-G09RevD.01\State=1-A\HF=-194.3533174\RMSD=9.059e-0 9\RMSF=4.255e-05\Dipole=0.2797428,0.3913478,0.3804656\Quadrupole=-1.15 17472,-1.0397233,2.1914705,-0.7588551,-0.7041565,-0.6791401\PG=C01 [X( C3H8O1)]\\@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 0 minutes 56.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:34:22 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200948/Gau-22513.chk" ----------- Isopropanol ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0301745742,-0.016844329,0.0206580325 C,0,0.0209285369,-0.0049589125,1.5436470974 C,0,1.4527468476,-0.0026023091,2.0831744505 H,0,1.4604580226,-0.0071067467,3.1811643555 H,0,1.989850049,-0.8923770036,1.7355768298 H,0,2.0012179491,0.8875253049,1.7530423189 O,0,-0.6907466466,-1.1688615208,1.9761170578 H,0,-0.6679130286,-1.1824056729,2.9457203732 H,0,-0.4957091218,0.9006316928,1.9062866852 H,0,0.4525722347,0.8753565961,-0.3928330341 H,0,0.4826783762,-0.9038186513,-0.3684024472 H,0,-1.0685875833,-0.0440469175,-0.3241517195 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5239 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0955 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.096 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0945 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5301 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4311 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1039 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.098 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0959 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(7,8) 0.97 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 110.8611 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 110.2066 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 110.2954 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 108.5987 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 108.6281 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 108.1809 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.5688 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 106.1997 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 108.6041 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 111.1024 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 108.7151 calculate D2E/DX2 analytically ! ! A12 A(7,2,9) 109.5833 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.0488 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 110.2142 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.2961 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 108.0831 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.5121 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 108.571 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 107.561 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) -61.086 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,7) 177.1271 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,9) 59.3473 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) 59.1762 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,7) -62.6107 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,9) 179.6095 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,3) 178.5566 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,7) 56.7697 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,9) -61.01 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -179.2669 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -59.5233 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 60.9931 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) -60.3046 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) 59.4391 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,6) 179.9555 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,4) 60.3636 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,5) -179.8927 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,6) -59.3763 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) 179.8195 calculate D2E/DX2 analytically ! ! D20 D(3,2,7,8) 57.1013 calculate D2E/DX2 analytically ! ! D21 D(9,2,7,8) -63.0532 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030175 -0.016844 0.020658 2 6 0 0.020929 -0.004959 1.543647 3 6 0 1.452747 -0.002602 2.083174 4 1 0 1.460458 -0.007107 3.181164 5 1 0 1.989850 -0.892377 1.735577 6 1 0 2.001218 0.887525 1.753042 7 8 0 -0.690747 -1.168862 1.976117 8 1 0 -0.667913 -1.182406 2.945720 9 1 0 -0.495709 0.900632 1.906287 10 1 0 0.452572 0.875357 -0.392833 11 1 0 0.482678 -0.903819 -0.368402 12 1 0 -1.068588 -0.044047 -0.324152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523893 0.000000 3 C 2.540321 1.530098 0.000000 4 H 3.494407 2.180301 1.098026 0.000000 5 H 2.790699 2.168179 1.095903 1.775861 0.000000 6 H 2.818793 2.182183 1.096419 1.769836 1.780024 7 O 2.363751 1.431147 2.442578 2.725710 2.705532 8 H 3.212668 1.956194 2.575484 2.442688 2.934667 9 H 2.148041 1.103864 2.154902 2.505173 3.069532 10 H 1.095464 2.170536 2.811009 3.816809 3.165159 11 H 1.095951 2.162659 2.786297 3.789402 2.588132 12 H 1.094502 2.162694 3.486268 4.322578 3.783674 6 7 8 9 10 6 H 0.000000 7 O 3.394873 0.000000 8 H 3.582088 0.969967 0.000000 9 H 2.501660 2.079836 2.334335 0.000000 10 H 2.646362 3.331356 4.078702 2.487132 0.000000 11 H 3.164712 2.635137 3.519216 3.063902 1.779598 12 H 3.821815 2.588283 3.485465 2.489069 1.778749 11 12 11 H 0.000000 12 H 1.774145 0.000000 Stoichiometry C3H8O Framework group C1[X(C3H8O)] Deg. of freedom 30 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 -1.326111 0.560270 -0.088670 2 6 0 -0.001758 -0.041647 0.365239 3 6 0 1.205183 0.773731 -0.103429 4 1 0 2.145221 0.311527 0.225746 5 1 0 1.220216 0.833145 -1.197617 6 1 0 1.178968 1.792396 0.301257 7 8 0 0.036065 -1.369962 -0.166109 8 1 0 0.874882 -1.771602 0.109405 9 1 0 0.006158 -0.084015 1.468261 10 1 0 -1.457745 1.567517 0.321415 11 1 0 -1.359171 0.621105 -1.182432 12 1 0 -2.160931 -0.064502 0.244002 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6535866 7.9880914 4.7458599 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4038339532 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 76 RedAO= T EigKep= 4.35D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "/scratch/webmo-13362/200948/Gau-22513.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=5217425. 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) = -194.353317417 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=5182474. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 2.57D-15 2.56D-09 XBig12= 2.14D+01 1.46D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.57D-15 2.56D-09 XBig12= 6.46D-01 1.53D-01. 36 vectors produced by pass 2 Test12= 2.57D-15 2.56D-09 XBig12= 7.90D-03 1.96D-02. 36 vectors produced by pass 3 Test12= 2.57D-15 2.56D-09 XBig12= 1.06D-05 5.09D-04. 36 vectors produced by pass 4 Test12= 2.57D-15 2.56D-09 XBig12= 8.27D-09 1.17D-05. 10 vectors produced by pass 5 Test12= 2.57D-15 2.56D-09 XBig12= 3.49D-12 2.37D-07. 2 vectors produced by pass 6 Test12= 2.57D-15 2.56D-09 XBig12= 1.35D-15 5.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 192 with 39 vectors. Isotropic polarizability for W= 0.000000 36.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13524 -10.23288 -10.17578 -10.16962 -1.00839 Alpha occ. eigenvalues -- -0.76577 -0.68706 -0.58104 -0.50600 -0.44778 Alpha occ. eigenvalues -- -0.42897 -0.38768 -0.37779 -0.36159 -0.35161 Alpha occ. eigenvalues -- -0.31752 -0.26070 Alpha virt. eigenvalues -- 0.07205 0.12041 0.14463 0.14637 0.15952 Alpha virt. eigenvalues -- 0.17371 0.19464 0.19533 0.22751 0.24149 Alpha virt. eigenvalues -- 0.26542 0.50883 0.53043 0.56674 0.58158 Alpha virt. eigenvalues -- 0.58521 0.65007 0.70558 0.71818 0.76612 Alpha virt. eigenvalues -- 0.81634 0.86524 0.88633 0.89511 0.91125 Alpha virt. eigenvalues -- 0.91412 0.93055 0.96812 0.98783 1.03832 Alpha virt. eigenvalues -- 1.04183 1.17275 1.36336 1.41211 1.42086 Alpha virt. eigenvalues -- 1.50604 1.69464 1.74962 1.76788 1.81881 Alpha virt. eigenvalues -- 1.85577 1.95420 1.98977 2.05632 2.12245 Alpha virt. eigenvalues -- 2.18377 2.23472 2.25103 2.27768 2.40905 Alpha virt. eigenvalues -- 2.51116 2.53814 2.56664 2.71042 2.87196 Alpha virt. eigenvalues -- 3.74276 4.17403 4.28942 4.50580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.118124 0.386628 -0.050118 0.005387 -0.008361 -0.002674 2 C 0.386628 4.660260 0.364875 -0.028668 -0.028922 -0.020432 3 C -0.050118 0.364875 5.196767 0.364792 0.364827 0.341817 4 H 0.005387 -0.028668 0.364792 0.589860 -0.032179 -0.029066 5 H -0.008361 -0.028922 0.364827 -0.032179 0.562036 -0.025947 6 H -0.002674 -0.020432 0.341817 -0.029066 -0.025947 0.586463 7 O -0.058663 0.253193 -0.050353 -0.001814 0.002282 0.003724 8 H 0.008182 -0.024403 -0.004065 0.005299 -0.000643 -0.000111 9 H -0.056144 0.374024 -0.068121 -0.004678 0.006423 0.001994 10 H 0.360360 -0.027951 -0.001644 -0.000055 0.000154 0.001721 11 H 0.367243 -0.029222 -0.009252 -0.000053 0.005891 0.000336 12 H 0.368627 -0.025439 0.005730 -0.000194 -0.000074 -0.000153 7 8 9 10 11 12 1 C -0.058663 0.008182 -0.056144 0.360360 0.367243 0.368627 2 C 0.253193 -0.024403 0.374024 -0.027951 -0.029222 -0.025439 3 C -0.050353 -0.004065 -0.068121 -0.001644 -0.009252 0.005730 4 H -0.001814 0.005299 -0.004678 -0.000055 -0.000053 -0.000194 5 H 0.002282 -0.000643 0.006423 0.000154 0.005891 -0.000074 6 H 0.003724 -0.000111 0.001994 0.001721 0.000336 -0.000153 7 O 8.279055 0.228728 -0.041391 0.003252 0.001564 0.001746 8 H 0.228728 0.407232 -0.004265 -0.000326 -0.000129 -0.000171 9 H -0.041391 -0.004265 0.681058 -0.000114 0.006380 -0.005128 10 H 0.003252 -0.000326 -0.000114 0.582926 -0.028384 -0.028022 11 H 0.001564 -0.000129 0.006380 -0.028384 0.563849 -0.029744 12 H 0.001746 -0.000171 -0.005128 -0.028022 -0.029744 0.556167 Mulliken charges: 1 1 C -0.438591 2 C 0.146058 3 C -0.455254 4 H 0.131371 5 H 0.154512 6 H 0.142330 7 O -0.621322 8 H 0.384673 9 H 0.109961 10 H 0.138083 11 H 0.151522 12 H 0.156657 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007671 2 C 0.256019 3 C -0.027042 7 O -0.236648 APT charges: 1 1 C 0.039574 2 C 0.569293 3 C 0.021294 4 H -0.042521 5 H -0.015391 6 H -0.020771 7 O -0.603214 8 H 0.224136 9 H -0.123835 10 H -0.017763 11 H -0.013914 12 H -0.016887 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008989 2 C 0.445458 3 C -0.057390 7 O -0.379078 Electronic spatial extent (au): = 319.1152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1606 Y= 0.6435 Z= 0.8180 Tot= 1.5589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.0706 YY= -26.5337 ZZ= -26.5077 XY= -2.6994 XZ= 0.2669 YZ= -1.1117 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9668 YY= -0.4964 ZZ= -0.4704 XY= -2.6994 XZ= 0.2669 YZ= -1.1117 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3031 YYY= -7.2802 ZZZ= -1.1734 XYY= 5.2763 XXY= -5.6241 XXZ= 0.5468 XZZ= 0.1330 YZZ= -1.4808 YYZ= 2.1134 XYZ= -0.4361 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -200.3753 YYYY= -147.4729 ZZZZ= -53.4920 XXXY= -3.6525 XXXZ= 0.2092 YYYX= -11.9798 YYYZ= 0.4779 ZZZX= 0.1867 ZZZY= -0.8582 XXYY= -56.2254 XXZZ= -43.0995 YYZZ= -36.0877 XXYZ= -0.2741 YYXZ= 0.5727 ZZXY= -0.6343 N-N= 1.344038339532D+02 E-N=-7.214606812038D+02 KE= 1.925401221683D+02 Exact polarizability: 39.251 -1.292 37.628 0.499 0.290 33.667 Approx polarizability: 47.726 -1.541 49.818 1.181 1.591 46.351 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 --- -6.5943 -0.0013 -0.0012 -0.0009 10.9490 12.6088 Low frequencies --- 226.0728 269.2625 320.2047 Diagonal vibrational polarizability: 7.3761613 11.1590622 22.7542571 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 -- 226.0694 269.2569 320.2034 Red. masses -- 1.0309 1.0824 1.0625 Frc consts -- 0.0310 0.0462 0.0642 IR Inten -- 4.0574 1.4924 115.1084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.01 0.00 0.04 -0.01 0.00 -0.02 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 3 6 0.00 0.02 0.03 0.01 0.00 0.02 0.01 -0.03 0.02 4 1 0.00 -0.14 -0.22 -0.01 0.25 0.43 -0.01 -0.06 0.02 5 1 -0.14 0.31 0.04 0.27 -0.41 0.00 0.02 -0.01 0.02 6 1 0.13 -0.09 0.30 -0.24 0.14 -0.37 0.05 -0.03 0.03 7 8 0.01 0.00 -0.02 0.00 0.01 -0.06 -0.02 0.00 0.04 8 1 -0.08 -0.06 0.13 -0.04 -0.03 0.00 0.43 0.35 -0.80 9 1 0.00 -0.01 0.00 0.00 -0.04 0.00 -0.01 0.04 0.02 10 1 0.20 0.17 -0.41 0.14 0.11 -0.19 0.02 0.04 -0.12 11 1 -0.15 -0.47 -0.03 -0.15 -0.27 0.03 -0.02 -0.13 -0.03 12 1 -0.04 0.24 0.37 -0.02 0.16 0.30 -0.02 0.05 0.06 4 5 6 A A A Frequencies -- 360.4355 414.2873 483.8107 Red. masses -- 2.1794 2.8747 2.2877 Frc consts -- 0.1668 0.2907 0.3155 IR Inten -- 2.7653 9.8069 7.7827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.11 0.02 0.10 -0.15 -0.02 0.09 -0.06 -0.03 2 6 -0.01 0.12 -0.02 0.13 0.01 0.00 0.00 0.01 0.23 3 6 0.16 -0.09 0.01 0.08 0.16 0.02 -0.09 -0.07 -0.03 4 1 0.00 -0.37 0.08 0.16 0.36 0.06 -0.01 -0.06 -0.24 5 1 0.26 -0.13 0.01 0.14 0.25 0.02 -0.44 -0.33 -0.04 6 1 0.44 -0.08 0.00 -0.18 0.13 0.08 0.08 0.02 -0.25 7 8 0.00 0.13 -0.03 -0.25 0.00 0.02 0.00 0.15 -0.08 8 1 -0.08 0.06 0.12 -0.28 -0.24 -0.24 -0.10 -0.03 -0.03 9 1 -0.02 0.14 -0.02 0.21 0.03 0.00 0.00 -0.12 0.22 10 1 -0.41 -0.15 0.02 -0.16 -0.16 -0.10 -0.08 0.00 -0.23 11 1 -0.25 -0.16 0.02 0.16 -0.25 -0.03 0.46 -0.24 -0.05 12 1 0.07 -0.37 0.09 0.23 -0.34 -0.05 0.02 -0.07 -0.23 7 8 9 A A A Frequencies -- 828.2513 938.7895 958.4624 Red. masses -- 2.6943 1.2454 1.4089 Frc consts -- 1.0890 0.6467 0.7626 IR Inten -- 3.2413 0.1734 3.0331 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.08 0.01 0.00 -0.07 0.06 -0.05 0.11 0.04 2 6 0.01 0.02 -0.16 -0.06 -0.01 0.00 0.07 0.04 0.01 3 6 -0.19 -0.13 0.01 -0.02 0.07 -0.07 -0.05 -0.09 -0.03 4 1 -0.29 -0.17 0.24 -0.28 -0.25 0.24 -0.04 0.06 0.16 5 1 0.11 0.08 0.03 0.42 0.11 -0.06 0.16 0.19 -0.01 6 1 -0.33 -0.23 0.25 0.23 0.02 0.07 -0.36 -0.20 0.23 7 8 -0.01 0.15 0.05 0.00 0.01 0.00 0.02 -0.03 -0.01 8 1 -0.03 0.14 0.07 0.00 0.04 0.03 0.02 0.00 0.04 9 1 0.00 0.23 -0.14 0.27 0.00 0.00 0.39 0.02 0.00 10 1 0.29 -0.15 0.21 0.23 0.01 -0.07 -0.50 0.17 -0.27 11 1 -0.11 0.03 0.03 0.43 -0.03 0.05 0.23 -0.22 0.01 12 1 0.33 -0.15 0.22 -0.32 0.20 -0.24 0.05 -0.13 -0.15 10 11 12 A A A Frequencies -- 976.3897 1096.3459 1174.8083 Red. masses -- 2.3308 1.6137 1.9588 Frc consts -- 1.3092 1.1428 1.5929 IR Inten -- 41.7978 22.5487 20.8215 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.04 0.04 -0.08 0.00 -0.08 0.02 -0.05 -0.05 2 6 -0.05 0.18 -0.01 0.17 0.03 0.03 -0.06 0.13 0.18 3 6 -0.09 0.08 0.04 -0.10 0.02 0.04 0.03 -0.06 -0.10 4 1 -0.32 -0.36 0.08 -0.26 -0.26 0.10 0.06 0.18 0.15 5 1 -0.04 -0.22 0.03 -0.04 -0.17 0.03 0.23 0.32 -0.06 6 1 0.43 0.16 -0.15 0.17 0.03 0.00 -0.26 -0.17 0.21 7 8 -0.01 -0.18 -0.06 0.02 0.00 0.01 0.02 -0.07 -0.07 8 1 0.08 0.05 0.04 -0.15 -0.59 -0.32 -0.01 -0.14 -0.07 9 1 -0.10 0.04 -0.03 0.29 0.15 0.03 -0.21 0.52 0.20 10 1 -0.23 0.02 -0.04 0.10 -0.02 0.06 0.23 -0.11 0.18 11 1 0.05 -0.17 0.03 -0.25 0.21 -0.06 -0.13 0.16 -0.02 12 1 0.40 -0.27 0.14 -0.14 0.14 0.03 -0.01 0.09 0.15 13 14 15 A A A Frequencies -- 1201.5381 1296.1837 1395.2699 Red. masses -- 1.9225 1.2050 1.2646 Frc consts -- 1.6353 1.1928 1.4505 IR Inten -- 32.8696 57.5125 20.4356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 0.06 0.00 -0.02 -0.09 0.01 0.03 -0.01 2 6 0.04 0.18 -0.11 0.03 0.01 0.07 -0.09 -0.10 -0.01 3 6 0.02 -0.07 0.11 -0.01 0.00 0.00 -0.01 0.00 0.06 4 1 0.20 0.13 -0.18 -0.02 0.00 0.04 0.13 0.07 -0.19 5 1 -0.44 -0.14 0.09 0.00 -0.04 0.01 0.02 -0.01 0.05 6 1 -0.21 0.00 -0.09 0.03 -0.01 0.03 0.14 0.10 -0.16 7 8 -0.02 -0.05 -0.02 -0.05 -0.02 -0.03 0.01 0.00 -0.02 8 1 0.05 0.14 0.08 0.14 0.56 0.32 -0.01 -0.01 0.00 9 1 0.15 0.24 -0.11 0.56 -0.28 0.05 0.52 0.74 0.04 10 1 0.31 0.01 -0.07 0.07 -0.08 0.10 -0.03 -0.02 0.09 11 1 0.35 0.09 0.06 -0.26 0.17 -0.06 -0.01 -0.14 -0.02 12 1 -0.35 0.20 -0.18 0.00 0.08 0.12 0.09 -0.07 0.00 16 17 18 A A A Frequencies -- 1416.7175 1438.9112 1455.0052 Red. masses -- 1.2340 1.3300 1.4475 Frc consts -- 1.4592 1.6225 1.8054 IR Inten -- 0.3903 17.6169 17.5006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.05 0.01 -0.02 0.02 0.12 -0.04 0.01 2 6 -0.05 0.06 0.00 0.09 0.00 0.00 -0.12 0.06 -0.02 3 6 -0.03 -0.05 0.02 -0.12 -0.07 0.03 0.02 -0.05 0.02 4 1 0.12 0.19 -0.07 0.19 0.37 -0.20 0.06 0.05 0.01 5 1 0.13 0.23 0.03 0.45 0.27 0.05 -0.06 0.31 0.03 6 1 0.13 0.04 -0.18 0.47 0.07 -0.24 -0.04 0.08 -0.26 7 8 0.02 0.01 0.02 -0.02 0.00 -0.01 0.03 0.01 0.03 8 1 -0.05 -0.22 -0.11 0.03 0.15 0.08 -0.08 -0.33 -0.17 9 1 0.22 -0.38 -0.03 -0.27 0.06 0.00 0.34 -0.32 -0.05 10 1 0.40 -0.03 0.23 -0.10 0.04 -0.16 -0.36 -0.04 -0.13 11 1 0.34 -0.14 -0.06 -0.08 0.14 0.03 -0.36 0.13 0.03 12 1 0.27 -0.27 0.21 -0.11 0.09 -0.07 -0.18 0.28 -0.11 19 20 21 A A A Frequencies -- 1512.6883 1518.1814 1527.7570 Red. masses -- 1.0503 1.0577 1.0708 Frc consts -- 1.4160 1.4364 1.4725 IR Inten -- 0.8688 1.0753 4.0465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.04 0.01 0.04 0.00 0.03 0.00 -0.01 2 6 -0.03 -0.01 0.00 0.04 0.00 -0.01 -0.04 0.03 -0.03 3 6 0.00 -0.01 -0.03 0.00 -0.03 -0.02 -0.03 0.01 -0.03 4 1 0.03 0.24 0.25 -0.07 0.14 0.42 0.18 0.41 -0.01 5 1 -0.21 -0.06 -0.02 -0.34 0.25 0.00 0.03 -0.46 -0.04 6 1 0.24 -0.07 0.18 0.24 0.02 -0.09 0.30 -0.19 0.51 7 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 8 1 -0.01 -0.04 -0.03 0.01 0.07 0.05 -0.03 -0.11 -0.05 9 1 0.12 0.01 0.01 -0.07 0.03 0.00 0.09 -0.07 -0.04 10 1 0.31 0.23 -0.45 0.08 -0.10 0.35 -0.18 -0.11 0.19 11 1 -0.24 0.28 0.05 -0.18 -0.49 -0.02 0.07 -0.12 -0.01 12 1 0.16 -0.37 -0.24 -0.14 0.04 -0.33 -0.09 0.20 0.09 22 23 24 A A A Frequencies -- 1539.7844 2971.7108 3038.4257 Red. masses -- 1.0555 1.0838 1.0369 Frc consts -- 1.4744 5.6392 5.6403 IR Inten -- 4.4327 68.1436 24.9844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.01 -0.04 -0.02 0.00 0.01 -0.08 0.00 0.00 0.00 3 6 0.02 -0.02 -0.02 0.00 0.00 0.01 -0.05 -0.02 0.01 4 1 -0.08 0.11 0.40 -0.05 0.03 -0.02 0.59 -0.30 0.22 5 1 -0.35 0.21 0.00 0.00 0.00 -0.05 -0.01 0.02 -0.49 6 1 0.21 0.03 -0.09 0.01 -0.04 -0.02 -0.02 0.47 0.19 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.11 -0.01 0.01 -0.06 0.99 0.00 0.00 0.04 10 1 -0.26 -0.02 -0.09 0.00 -0.03 -0.01 0.01 -0.08 -0.03 11 1 0.38 0.31 -0.01 0.00 0.00 -0.05 0.00 0.00 0.08 12 1 0.07 0.15 0.49 0.02 0.02 -0.01 0.05 0.04 -0.02 25 26 27 A A A Frequencies -- 3056.1359 3101.5358 3120.1190 Red. masses -- 1.0355 1.0997 1.1032 Frc consts -- 5.6985 6.2328 6.3276 IR Inten -- 11.8517 37.0861 3.5925 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.02 0.00 0.00 0.00 -0.01 0.02 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.05 -0.07 0.03 -0.01 -0.03 -0.07 4 1 0.10 -0.05 0.03 -0.58 0.29 -0.21 0.09 -0.05 0.02 5 1 0.00 0.00 -0.06 0.01 0.00 -0.37 0.00 -0.04 0.67 6 1 0.00 0.05 0.02 -0.01 0.57 0.24 -0.02 0.46 0.17 7 8 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 0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 10 1 -0.06 0.53 0.22 0.00 -0.01 -0.01 0.04 -0.34 -0.13 11 1 -0.01 0.03 -0.63 0.00 0.00 -0.03 -0.01 0.02 -0.39 12 1 -0.38 -0.30 0.16 -0.03 -0.02 0.01 0.05 0.05 -0.01 28 29 30 A A A Frequencies -- 3127.9802 3134.3057 3738.9890 Red. masses -- 1.1024 1.1028 1.0661 Frc consts -- 6.3549 6.3834 8.7811 IR Inten -- 58.9762 27.0887 6.0168 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.07 -0.05 -0.08 0.03 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.05 -0.03 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 5 1 0.00 -0.03 0.41 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.31 0.12 0.00 0.04 0.02 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 -0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.86 -0.42 0.28 9 1 0.00 -0.01 0.09 0.00 0.00 -0.02 0.00 0.00 0.00 10 1 -0.06 0.50 0.20 -0.06 0.43 0.19 0.00 0.00 0.00 11 1 0.02 -0.04 0.61 -0.01 0.00 -0.24 0.00 0.00 0.00 12 1 -0.11 -0.09 0.03 0.64 0.48 -0.26 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 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 60.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 208.554128 225.928963 380.276963 X 0.989022 -0.147748 0.002309 Y 0.147763 0.988790 -0.021443 Z 0.000885 0.021549 0.999767 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41531 0.38337 0.22777 Rotational constants (GHZ): 8.65359 7.98809 4.74586 Zero-point vibrational energy 284940.6 (Joules/Mol) 68.10244 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 325.26 387.40 460.70 518.59 596.07 (Kelvin) 696.09 1191.67 1350.71 1379.01 1404.81 1577.40 1690.28 1728.74 1864.92 2007.48 2038.34 2070.27 2093.43 2176.42 2184.32 2198.10 2215.40 4275.62 4371.61 4397.09 4462.41 4489.15 4500.46 4509.56 5379.56 Zero-point correction= 0.108528 (Hartree/Particle) Thermal correction to Energy= 0.113936 Thermal correction to Enthalpy= 0.114881 Thermal correction to Gibbs Free Energy= 0.081170 Sum of electronic and zero-point Energies= -194.244789 Sum of electronic and thermal Energies= -194.239381 Sum of electronic and thermal Enthalpies= -194.238437 Sum of electronic and thermal Free Energies= -194.272148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.496 18.812 70.951 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.198 Rotational 0.889 2.981 24.397 Vibrational 69.719 12.851 8.355 Vibration 1 0.650 1.801 1.910 Vibration 2 0.674 1.730 1.601 Vibration 3 0.706 1.635 1.309 Vibration 4 0.735 1.554 1.120 Vibration 5 0.778 1.439 0.912 Vibration 6 0.840 1.286 0.700 Q Log10(Q) Ln(Q) Total Bot 0.462049D-37 -37.335312 -85.967733 Total V=0 0.383763D+13 12.584063 28.975875 Vib (Bot) 0.527096D-49 -49.278110 -113.467041 Vib (Bot) 1 0.872717D+00 -0.059127 -0.136144 Vib (Bot) 2 0.718031D+00 -0.143857 -0.331243 Vib (Bot) 3 0.587001D+00 -0.231361 -0.532729 Vib (Bot) 4 0.508378D+00 -0.293813 -0.676530 Vib (Bot) 5 0.425678D+00 -0.370919 -0.854072 Vib (Bot) 6 0.344554D+00 -0.462742 -1.065503 Vib (V=0) 0.437789D+01 0.641265 1.476566 Vib (V=0) 1 0.150580D+01 0.177767 0.409325 Vib (V=0) 2 0.137497D+01 0.138292 0.318430 Vib (V=0) 3 0.127108D+01 0.104174 0.239870 Vib (V=0) 4 0.121306D+01 0.083881 0.193142 Vib (V=0) 5 0.115666D+01 0.063206 0.145536 Vib (V=0) 6 0.110722D+01 0.044234 0.101854 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182939D+08 7.262306 16.722078 Rotational 0.479172D+05 4.680492 10.777231 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041343 -0.000030657 -0.000132593 2 6 -0.000107478 -0.000008349 0.000034292 3 6 0.000101908 -0.000042656 0.000015824 4 1 -0.000013638 0.000000272 -0.000000776 5 1 0.000015366 0.000002362 0.000007136 6 1 -0.000058308 0.000002383 -0.000029034 7 8 0.000037038 0.000053681 0.000077488 8 1 -0.000001308 -0.000003566 -0.000046682 9 1 -0.000006498 0.000007153 0.000001334 10 1 0.000002143 0.000019287 0.000029534 11 1 -0.000012962 0.000004779 0.000022270 12 1 0.000002395 -0.000004688 0.000021206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132593 RMS 0.000042547 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088932 RMS 0.000026882 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00234 0.00312 0.00385 0.04024 0.04579 Eigenvalues --- 0.04613 0.04745 0.04793 0.05779 0.06905 Eigenvalues --- 0.12151 0.12561 0.12950 0.13215 0.14661 Eigenvalues --- 0.15268 0.16427 0.19610 0.20486 0.28365 Eigenvalues --- 0.30007 0.30817 0.33375 0.33832 0.33991 Eigenvalues --- 0.34163 0.34482 0.34822 0.37309 0.50366 Angle between quadratic step and forces= 50.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036401 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87974 0.00006 0.00000 0.00027 0.00027 2.88001 R2 2.07013 0.00001 0.00000 0.00001 0.00001 2.07014 R3 2.07105 -0.00002 0.00000 -0.00008 -0.00008 2.07096 R4 2.06831 -0.00001 0.00000 -0.00003 -0.00003 2.06828 R5 2.89147 0.00004 0.00000 0.00024 0.00024 2.89171 R6 2.70448 -0.00005 0.00000 -0.00025 -0.00025 2.70423 R7 2.08600 0.00001 0.00000 0.00003 0.00003 2.08603 R8 2.07497 0.00000 0.00000 -0.00001 -0.00001 2.07496 R9 2.07096 0.00001 0.00000 -0.00001 -0.00001 2.07095 R10 2.07193 -0.00002 0.00000 -0.00006 -0.00006 2.07187 R11 1.83297 -0.00005 0.00000 -0.00011 -0.00011 1.83286 A1 1.93489 -0.00005 0.00000 -0.00046 -0.00046 1.93444 A2 1.92347 0.00000 0.00000 -0.00001 -0.00001 1.92346 A3 1.92502 -0.00002 0.00000 -0.00010 -0.00010 1.92492 A4 1.89540 0.00003 0.00000 0.00031 0.00031 1.89571 A5 1.89592 0.00003 0.00000 0.00013 0.00013 1.89604 A6 1.88811 0.00001 0.00000 0.00016 0.00016 1.88827 A7 1.96470 -0.00006 0.00000 -0.00040 -0.00040 1.96430 A8 1.85353 0.00005 0.00000 0.00036 0.00036 1.85390 A9 1.89550 0.00001 0.00000 -0.00004 -0.00004 1.89546 A10 1.93910 -0.00001 0.00000 0.00010 0.00010 1.93921 A11 1.89744 0.00002 0.00000 -0.00008 -0.00008 1.89736 A12 1.91259 -0.00001 0.00000 0.00005 0.00005 1.91264 A13 1.93817 -0.00001 0.00000 -0.00004 -0.00004 1.93812 A14 1.92360 0.00004 0.00000 0.00029 0.00029 1.92389 A15 1.94248 -0.00009 0.00000 -0.00072 -0.00072 1.94177 A16 1.88641 0.00000 0.00000 0.00011 0.00011 1.88652 A17 1.87644 0.00004 0.00000 0.00022 0.00022 1.87666 A18 1.89492 0.00002 0.00000 0.00016 0.00016 1.89508 A19 1.87729 0.00001 0.00000 0.00010 0.00010 1.87739 D1 -1.06615 -0.00001 0.00000 -0.00016 -0.00016 -1.06632 D2 3.09145 0.00000 0.00000 -0.00030 -0.00030 3.09115 D3 1.03581 -0.00001 0.00000 -0.00054 -0.00054 1.03527 D4 1.03282 0.00000 0.00000 -0.00008 -0.00008 1.03273 D5 -1.09276 0.00001 0.00000 -0.00022 -0.00022 -1.09298 D6 3.13478 -0.00001 0.00000 -0.00046 -0.00046 3.13432 D7 3.11640 0.00000 0.00000 0.00004 0.00004 3.11644 D8 0.99082 0.00001 0.00000 -0.00009 -0.00009 0.99073 D9 -1.06483 0.00000 0.00000 -0.00033 -0.00033 -1.06516 D10 -3.12880 -0.00002 0.00000 -0.00012 -0.00012 -3.12892 D11 -1.03888 -0.00001 0.00000 0.00018 0.00018 -1.03870 D12 1.06453 -0.00001 0.00000 0.00011 0.00011 1.06464 D13 -1.05251 0.00000 0.00000 0.00015 0.00015 -1.05237 D14 1.03741 0.00002 0.00000 0.00045 0.00045 1.03786 D15 3.14082 0.00002 0.00000 0.00038 0.00038 3.14119 D16 1.05354 -0.00001 0.00000 0.00023 0.00023 1.05377 D17 -3.13972 0.00001 0.00000 0.00053 0.00053 -3.13919 D18 -1.03631 0.00000 0.00000 0.00046 0.00046 -1.03585 D19 3.13844 -0.00002 0.00000 -0.00062 -0.00062 3.13782 D20 0.99661 0.00002 0.00000 -0.00043 -0.00043 0.99618 D21 -1.10049 0.00000 0.00000 -0.00043 -0.00043 -1.10092 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001360 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-1.229147D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5239 -DE/DX = 0.0001 ! ! R2 R(1,10) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,11) 1.096 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4311 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1039 -DE/DX = 0.0 ! ! R8 R(3,4) 1.098 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0959 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0964 -DE/DX = 0.0 ! ! R11 R(7,8) 0.97 -DE/DX = -0.0001 ! ! A1 A(2,1,10) 110.8611 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.2066 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.2954 -DE/DX = 0.0 ! ! A4 A(10,1,11) 108.5987 -DE/DX = 0.0 ! ! A5 A(10,1,12) 108.6281 -DE/DX = 0.0 ! ! A6 A(11,1,12) 108.1809 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5688 -DE/DX = -0.0001 ! ! A8 A(1,2,7) 106.1997 -DE/DX = 0.0001 ! ! A9 A(1,2,9) 108.6041 -DE/DX = 0.0 ! ! A10 A(3,2,7) 111.1024 -DE/DX = 0.0 ! ! A11 A(3,2,9) 108.7151 -DE/DX = 0.0 ! ! A12 A(7,2,9) 109.5833 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.0488 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.2142 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.2961 -DE/DX = -0.0001 ! ! A16 A(4,3,5) 108.0831 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.5121 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.571 -DE/DX = 0.0 ! ! A19 A(2,7,8) 107.561 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -61.086 -DE/DX = 0.0 ! ! D2 D(10,1,2,7) 177.1271 -DE/DX = 0.0 ! ! D3 D(10,1,2,9) 59.3473 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 59.1762 -DE/DX = 0.0 ! ! D5 D(11,1,2,7) -62.6107 -DE/DX = 0.0 ! ! D6 D(11,1,2,9) 179.6095 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) 178.5566 -DE/DX = 0.0 ! ! D8 D(12,1,2,7) 56.7697 -DE/DX = 0.0 ! ! D9 D(12,1,2,9) -61.01 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.2669 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -59.5233 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 60.9931 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) -60.3046 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 59.4391 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) 179.9555 -DE/DX = 0.0 ! ! D16 D(9,2,3,4) 60.3636 -DE/DX = 0.0 ! ! D17 D(9,2,3,5) -179.8927 -DE/DX = 0.0 ! ! D18 D(9,2,3,6) -59.3763 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) 179.8195 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) 57.1013 -DE/DX = 0.0 ! ! D21 D(9,2,7,8) -63.0532 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C3H8O1\SBLOCK\23-Jan-2018\0\ \#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\ \Isopropanol\\0,1\C,-0.0301745742,-0.016844329,0.0206580325\C,0.020928 5369,-0.0049589125,1.5436470974\C,1.4527468476,-0.0026023091,2.0831744 505\H,1.4604580226,-0.0071067467,3.1811643555\H,1.989850049,-0.8923770 036,1.7355768298\H,2.0012179491,0.8875253049,1.7530423189\O,-0.6907466 466,-1.1688615208,1.9761170578\H,-0.6679130286,-1.1824056729,2.9457203 732\H,-0.4957091218,0.9006316928,1.9062866852\H,0.4525722347,0.8753565 961,-0.3928330341\H,0.4826783762,-0.9038186513,-0.3684024472\H,-1.0685 875833,-0.0440469175,-0.3241517195\\Version=EM64L-G09RevD.01\State=1-A \HF=-194.3533174\RMSD=2.078e-09\RMSF=4.255e-05\ZeroPoint=0.1085281\The 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Job cpu time: 0 days 0 hours 1 minutes 12.5 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:35:35 2018.