Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200927/Gau-10987.inp" -scrdir="/scratch/webmo-13362/200927/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10988. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-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; ------------ Cyclopropane ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 H 2 B5 1 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.43074 B2 1.43074 B3 1.08843 B4 1.08843 B5 1.08843 B6 1.08843 B7 1.08843 B8 1.08843 A1 60. A2 118.2266 A3 118.2266 A4 118.2266 A5 118.2266 A6 118.2266 A7 118.2266 D1 108.05427 D2 -108.05427 D3 108.05427 D4 -108.05427 D5 108.05427 D6 -108.05427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4307 estimate D2E/DX2 ! ! R2 R(1,3) 1.4307 estimate D2E/DX2 ! ! R3 R(1,8) 1.0884 estimate D2E/DX2 ! ! R4 R(1,9) 1.0884 estimate D2E/DX2 ! ! R5 R(2,3) 1.4307 estimate D2E/DX2 ! ! R6 R(2,6) 1.0884 estimate D2E/DX2 ! ! R7 R(2,7) 1.0884 estimate D2E/DX2 ! ! R8 R(3,4) 1.0884 estimate D2E/DX2 ! ! R9 R(3,5) 1.0884 estimate D2E/DX2 ! ! A1 A(2,1,8) 118.2266 estimate D2E/DX2 ! ! A2 A(2,1,9) 118.2266 estimate D2E/DX2 ! ! A3 A(3,1,8) 118.2266 estimate D2E/DX2 ! ! A4 A(3,1,9) 118.2266 estimate D2E/DX2 ! ! A5 A(8,1,9) 113.7966 estimate D2E/DX2 ! ! A6 A(1,2,6) 118.2266 estimate D2E/DX2 ! ! A7 A(1,2,7) 118.2266 estimate D2E/DX2 ! ! A8 A(3,2,6) 118.2266 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.2266 estimate D2E/DX2 ! ! A10 A(6,2,7) 113.7966 estimate D2E/DX2 ! ! A11 A(1,3,4) 118.2266 estimate D2E/DX2 ! ! A12 A(1,3,5) 118.2266 estimate D2E/DX2 ! ! A13 A(2,3,4) 118.2266 estimate D2E/DX2 ! ! A14 A(2,3,5) 118.2266 estimate D2E/DX2 ! ! A15 A(4,3,5) 113.7966 estimate D2E/DX2 ! ! D1 D(8,1,2,6) -143.8915 estimate D2E/DX2 ! ! D2 D(8,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(9,1,2,6) 0.0 estimate D2E/DX2 ! ! D4 D(9,1,2,7) 143.8915 estimate D2E/DX2 ! ! D5 D(8,1,3,4) 0.0 estimate D2E/DX2 ! ! D6 D(8,1,3,5) 143.8915 estimate D2E/DX2 ! ! D7 D(9,1,3,4) -143.8915 estimate D2E/DX2 ! ! D8 D(9,1,3,5) 0.0 estimate D2E/DX2 ! ! D9 D(6,2,3,4) 143.8915 estimate D2E/DX2 ! ! D10 D(6,2,3,5) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D12 D(7,2,3,5) -143.8915 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 46 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 1.430736 3 6 0 1.239054 0.000000 0.715368 4 1 0 1.833473 -0.911777 0.715368 5 1 0 1.833473 0.911777 0.715368 6 1 0 -0.297209 0.911777 1.945518 7 1 0 -0.297209 -0.911777 1.945518 8 1 0 -0.297209 -0.911777 -0.514782 9 1 0 -0.297209 0.911777 -0.514782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430736 0.000000 3 C 1.430736 1.430736 0.000000 4 H 2.169035 2.169035 1.088426 0.000000 5 H 2.169035 2.169035 1.088426 1.823554 0.000000 6 H 2.169035 1.088426 2.169035 3.062422 2.460300 7 H 2.169035 1.088426 2.169035 2.460300 3.062422 8 H 1.088426 2.169035 2.169035 2.460300 3.062422 9 H 1.088426 2.169035 2.169035 3.062422 2.460300 6 7 8 9 6 H 0.000000 7 H 1.823554 0.000000 8 H 3.062422 2.460300 0.000000 9 H 2.460300 3.062422 1.823554 0.000000 Stoichiometry C3H6 Framework group D3H[3C2(C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.826036 0.000000 2 6 0 0.715368 -0.413018 0.000000 3 6 0 -0.715368 -0.413018 0.000000 4 1 0 -1.230150 -0.710227 0.911777 5 1 0 -1.230150 -0.710227 -0.911777 6 1 0 1.230150 -0.710227 -0.911777 7 1 0 1.230150 -0.710227 0.911777 8 1 0 0.000000 1.420455 0.911777 9 1 0 0.000000 1.420455 -0.911777 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5885925 21.5885925 13.7462127 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 78.2115818548 Hartrees. NAtoms= 9 NActive= 9 NUniq= 2 SFac= 4.00D+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= 57 RedAO= T EigKep= 6.02D-03 NBF= 23 7 16 11 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 16 11 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') Virtual (A2") (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (A2') (E") (E") (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (A1") (A1') (E') (E') (E') (E') (E") (E") (A2') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=2278561. 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) = -117.884995090 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') Virtual (A2") (A1') (E') (E') (A2') (E") (E") (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (A2') (E") (E") (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (A1") (A1') (E') (E') (E') (E') (E") (E") (A2') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.17277 -10.17213 -10.17213 -0.88062 -0.58924 Alpha occ. eigenvalues -- -0.58924 -0.50242 -0.47309 -0.35170 -0.35170 Alpha occ. eigenvalues -- -0.29607 -0.29607 Alpha virt. eigenvalues -- 0.09942 0.10265 0.16322 0.16322 0.18708 Alpha virt. eigenvalues -- 0.23656 0.23656 0.28042 0.28042 0.44971 Alpha virt. eigenvalues -- 0.54882 0.54882 0.57221 0.69891 0.69891 Alpha virt. eigenvalues -- 0.70188 0.72197 0.79339 0.79339 0.83667 Alpha virt. eigenvalues -- 0.93196 0.93196 0.94662 0.94662 0.96392 Alpha virt. eigenvalues -- 1.31287 1.31287 1.55732 1.83521 1.83521 Alpha virt. eigenvalues -- 1.88020 1.97305 1.97305 2.07372 2.15119 Alpha virt. eigenvalues -- 2.34624 2.34624 2.52418 2.52418 2.56235 Alpha virt. eigenvalues -- 2.56235 2.85730 4.16134 4.39989 4.39989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037954 0.288990 0.288990 -0.025379 -0.025379 -0.025379 2 C 0.288990 5.037954 0.288990 -0.025379 -0.025379 0.389643 3 C 0.288990 0.288990 5.037954 0.389643 0.389643 -0.025379 4 H -0.025379 -0.025379 0.389643 0.554939 -0.030957 0.002662 5 H -0.025379 -0.025379 0.389643 -0.030957 0.554939 -0.007521 6 H -0.025379 0.389643 -0.025379 0.002662 -0.007521 0.554939 7 H -0.025379 0.389643 -0.025379 -0.007521 0.002662 -0.030957 8 H 0.389643 -0.025379 -0.025379 -0.007521 0.002662 0.002662 9 H 0.389643 -0.025379 -0.025379 0.002662 -0.007521 -0.007521 7 8 9 1 C -0.025379 0.389643 0.389643 2 C 0.389643 -0.025379 -0.025379 3 C -0.025379 -0.025379 -0.025379 4 H -0.007521 -0.007521 0.002662 5 H 0.002662 0.002662 -0.007521 6 H -0.030957 0.002662 -0.007521 7 H 0.554939 -0.007521 0.002662 8 H -0.007521 0.554939 -0.030957 9 H 0.002662 -0.030957 0.554939 Mulliken charges: 1 1 C -0.293703 2 C -0.293703 3 C -0.293703 4 H 0.146852 5 H 0.146852 6 H 0.146852 7 H 0.146852 8 H 0.146852 9 H 0.146852 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 Electronic spatial extent (au): = 148.5535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3263 YY= -20.3263 ZZ= -18.0569 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7565 YY= -0.7565 ZZ= 1.5129 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7661 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.7661 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -80.3162 YYYY= -80.3162 ZZZZ= -38.6624 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -26.7721 XXZZ= -18.0815 YYZZ= -18.0815 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.821158185476D+01 E-N=-4.287054242669D+02 KE= 1.170281860766D+02 Symmetry A1 KE= 7.406022763936D+01 Symmetry A2 KE= 2.102887360006D+00 Symmetry B1 KE= 3.698079387001D+01 Symmetry B2 KE= 3.884277207223D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040646953 0.000000000 -0.070402588 2 6 -0.040646953 0.000000000 0.070402588 3 6 0.081293906 0.000000000 0.000000000 4 1 0.002168339 0.001701945 0.000000000 5 1 0.002168339 -0.001701945 0.000000000 6 1 -0.001084169 -0.001701945 0.001877836 7 1 -0.001084169 0.001701945 0.001877836 8 1 -0.001084169 0.001701945 -0.001877836 9 1 -0.001084169 -0.001701945 -0.001877836 ------------------------------------------------------------------- Cartesian Forces: Max 0.081293906 RMS 0.027129107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049438840 RMS 0.014309193 Search for a local minimum. Step number 1 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02891 0.03911 0.03911 0.03911 0.04263 Eigenvalues --- 0.04263 0.10946 0.10946 0.11263 0.16000 Eigenvalues --- 0.16000 0.16000 0.34995 0.34995 0.34995 Eigenvalues --- 0.34995 0.34995 0.34995 0.35014 0.35014 Eigenvalues --- 0.40884 RFO step: Lambda=-1.74935561D-02 EMin= 2.89069185D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03870526 RMS(Int)= 0.00003674 Iteration 2 RMS(Cart)= 0.00003149 RMS(Int)= 0.00001596 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001596 ClnCor: largest displacement from symmetrization is 5.50D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70370 0.04944 0.00000 0.11596 0.11596 2.81966 R2 2.70370 0.04944 0.00000 0.11596 0.11596 2.81966 R3 2.05683 -0.00024 0.00000 -0.00066 -0.00066 2.05617 R4 2.05683 -0.00024 0.00000 -0.00066 -0.00066 2.05617 R5 2.70370 0.04944 0.00000 0.11596 0.11596 2.81966 R6 2.05683 -0.00024 0.00000 -0.00066 -0.00066 2.05617 R7 2.05683 -0.00024 0.00000 -0.00066 -0.00066 2.05617 R8 2.05683 -0.00024 0.00000 -0.00066 -0.00066 2.05617 R9 2.05683 -0.00024 0.00000 -0.00066 -0.00066 2.05617 A1 2.06344 0.00093 0.00000 0.00713 0.00711 2.07056 A2 2.06344 0.00093 0.00000 0.00713 0.00711 2.07056 A3 2.06344 0.00093 0.00000 0.00713 0.00711 2.07056 A4 2.06344 0.00093 0.00000 0.00713 0.00711 2.07056 A5 1.98612 -0.00225 0.00000 -0.01731 -0.01729 1.96883 A6 2.06344 0.00093 0.00000 0.00713 0.00711 2.07056 A7 2.06344 0.00093 0.00000 0.00713 0.00711 2.07056 A8 2.06344 0.00093 0.00000 0.00713 0.00711 2.07056 A9 2.06344 0.00093 0.00000 0.00713 0.00711 2.07056 A10 1.98612 -0.00225 0.00000 -0.01731 -0.01729 1.96883 A11 2.06344 0.00093 0.00000 0.00713 0.00711 2.07056 A12 2.06344 0.00093 0.00000 0.00713 0.00711 2.07056 A13 2.06344 0.00093 0.00000 0.00713 0.00711 2.07056 A14 2.06344 0.00093 0.00000 0.00713 0.00711 2.07056 A15 1.98612 -0.00225 0.00000 -0.01731 -0.01729 1.96883 D1 -2.51138 0.00145 0.00000 0.01115 0.01118 -2.50020 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.51138 -0.00145 0.00000 -0.01115 -0.01118 2.50020 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.51138 -0.00145 0.00000 -0.01115 -0.01118 2.50020 D7 -2.51138 0.00145 0.00000 0.01115 0.01118 -2.50020 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.51138 -0.00145 0.00000 -0.01115 -0.01118 2.50020 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.51138 0.00145 0.00000 0.01115 0.01118 -2.50020 Item Value Threshold Converged? Maximum Force 0.049439 0.000450 NO RMS Force 0.014309 0.000300 NO Maximum Displacement 0.081442 0.001800 NO RMS Displacement 0.038688 0.001200 NO Predicted change in Energy=-9.119682D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017715 0.000000 -0.030683 2 6 0 -0.017715 0.000000 1.461419 3 6 0 1.274483 0.000000 0.715368 4 1 0 1.876570 -0.906314 0.715368 5 1 0 1.876570 0.906314 0.715368 6 1 0 -0.318758 0.906314 1.982842 7 1 0 -0.318758 -0.906314 1.982842 8 1 0 -0.318758 -0.906314 -0.552105 9 1 0 -0.318758 0.906314 -0.552105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492102 0.000000 3 C 1.492102 1.492102 0.000000 4 H 2.228523 2.228523 1.088078 0.000000 5 H 2.228523 2.228523 1.088078 1.812629 0.000000 6 H 2.228523 1.088078 2.228523 3.116341 2.534947 7 H 2.228523 1.088078 2.228523 2.534947 3.116341 8 H 1.088078 2.228523 2.228523 2.534947 3.116341 9 H 1.088078 2.228523 2.228523 3.116341 2.534947 6 7 8 9 6 H 0.000000 7 H 1.812629 0.000000 8 H 3.116341 2.534947 0.000000 9 H 2.534947 3.116341 1.812629 0.000000 Stoichiometry C3H6 Framework group D3H[3C2(C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.861465 0.000000 2 6 0 0.746051 -0.430733 0.000000 3 6 0 -0.746051 -0.430733 0.000000 4 1 0 -1.267473 -0.731776 0.906314 5 1 0 -1.267473 -0.731776 -0.906314 6 1 0 1.267473 -0.731776 -0.906314 7 1 0 1.267473 -0.731776 0.906314 8 1 0 0.000000 1.463552 0.906314 9 1 0 0.000000 1.463552 -0.906314 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3769996 20.3769996 12.7399342 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 76.0547682032 Hartrees. NAtoms= 9 NActive= 9 NUniq= 2 SFac= 4.00D+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= 57 RedAO= T EigKep= 7.33D-03 NBF= 23 7 16 11 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 16 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/200927/Gau-10988.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 symmetry-blocked form, NReq=2278561. 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) = -117.894756489 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008285757 0.000000000 -0.014351352 2 6 -0.008285757 0.000000000 0.014351352 3 6 0.016571514 0.000000000 0.000000000 4 1 -0.001161137 -0.000153963 0.000000000 5 1 -0.001161137 0.000153963 0.000000000 6 1 0.000580568 0.000153963 -0.001005574 7 1 0.000580568 -0.000153963 -0.001005574 8 1 0.000580568 -0.000153963 0.001005574 9 1 0.000580568 0.000153963 0.001005574 ------------------------------------------------------------------- Cartesian Forces: Max 0.016571514 RMS 0.005551366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008226803 RMS 0.002416415 Search for a local minimum. Step number 2 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.76D-03 DEPred=-9.12D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 5.0454D-01 6.1919D-01 Trust test= 1.07D+00 RLast= 2.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02895 0.03918 0.03918 0.03918 0.04251 Eigenvalues --- 0.04251 0.10909 0.10909 0.11437 0.16000 Eigenvalues --- 0.16000 0.16000 0.34520 0.34995 0.34995 Eigenvalues --- 0.34995 0.34995 0.34995 0.35282 0.35282 Eigenvalues --- 0.35758 RFO step: Lambda=-1.26088012D-04 EMin= 2.89476868D-02 Quartic linear search produced a step of 0.22597. Iteration 1 RMS(Cart)= 0.00605473 RMS(Int)= 0.00000947 Iteration 2 RMS(Cart)= 0.00000646 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000688 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81966 0.00823 0.02620 0.00224 0.02844 2.84810 R2 2.81966 0.00823 0.02620 0.00224 0.02844 2.84810 R3 2.05617 -0.00051 -0.00015 -0.00168 -0.00182 2.05435 R4 2.05617 -0.00051 -0.00015 -0.00168 -0.00182 2.05435 R5 2.81966 0.00823 0.02620 0.00224 0.02844 2.84810 R6 2.05617 -0.00051 -0.00015 -0.00168 -0.00182 2.05435 R7 2.05617 -0.00051 -0.00015 -0.00168 -0.00182 2.05435 R8 2.05617 -0.00051 -0.00015 -0.00168 -0.00182 2.05435 R9 2.05617 -0.00051 -0.00015 -0.00168 -0.00182 2.05435 A1 2.07056 -0.00035 0.00161 -0.00479 -0.00319 2.06736 A2 2.07056 -0.00035 0.00161 -0.00479 -0.00319 2.06736 A3 2.07056 -0.00035 0.00161 -0.00479 -0.00319 2.06736 A4 2.07056 -0.00035 0.00161 -0.00479 -0.00319 2.06736 A5 1.96883 0.00086 -0.00391 0.01167 0.00777 1.97660 A6 2.07056 -0.00035 0.00161 -0.00479 -0.00319 2.06736 A7 2.07056 -0.00035 0.00161 -0.00479 -0.00319 2.06736 A8 2.07056 -0.00035 0.00161 -0.00479 -0.00319 2.06736 A9 2.07056 -0.00035 0.00161 -0.00479 -0.00319 2.06736 A10 1.96883 0.00086 -0.00391 0.01167 0.00777 1.97660 A11 2.07056 -0.00035 0.00161 -0.00479 -0.00319 2.06736 A12 2.07056 -0.00035 0.00161 -0.00479 -0.00319 2.06736 A13 2.07056 -0.00035 0.00161 -0.00479 -0.00319 2.06736 A14 2.07056 -0.00035 0.00161 -0.00479 -0.00319 2.06736 A15 1.96883 0.00086 -0.00391 0.01167 0.00777 1.97660 D1 -2.50020 -0.00056 0.00253 -0.00757 -0.00503 -2.50523 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.50020 0.00056 -0.00253 0.00757 0.00503 2.50523 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.50020 0.00056 -0.00253 0.00757 0.00503 2.50523 D7 -2.50020 -0.00056 0.00253 -0.00757 -0.00503 -2.50523 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.50020 0.00056 -0.00253 0.00757 0.00503 2.50523 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.50020 -0.00056 0.00253 -0.00757 -0.00503 -2.50523 Item Value Threshold Converged? Maximum Force 0.008227 0.000450 NO RMS Force 0.002416 0.000300 NO Maximum Displacement 0.016420 0.001800 NO RMS Displacement 0.006052 0.001200 NO Predicted change in Energy=-3.185372D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022059 0.000000 -0.038208 2 6 0 -0.022059 0.000000 1.468944 3 6 0 1.283172 0.000000 0.715368 4 1 0 1.881204 -0.907839 0.715368 5 1 0 1.881204 0.907839 0.715368 6 1 0 -0.321075 0.907839 1.986854 7 1 0 -0.321075 -0.907839 1.986854 8 1 0 -0.321075 -0.907839 -0.556118 9 1 0 -0.321075 0.907839 -0.556118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507152 0.000000 3 C 1.507152 1.507152 0.000000 4 H 2.239299 2.239299 1.087113 0.000000 5 H 2.239299 2.239299 1.087113 1.815679 0.000000 6 H 2.239299 1.087113 2.239299 3.124643 2.542972 7 H 2.239299 1.087113 2.239299 2.542972 3.124643 8 H 1.087113 2.239299 2.239299 2.542972 3.124643 9 H 1.087113 2.239299 2.239299 3.124643 2.542972 6 7 8 9 6 H 0.000000 7 H 1.815679 0.000000 8 H 3.124643 2.542972 0.000000 9 H 2.542972 3.124643 1.815679 0.000000 Stoichiometry C3H6 Framework group D3H[3C2(C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.870154 0.000000 2 6 0 0.753576 -0.435077 0.000000 3 6 0 -0.753576 -0.435077 0.000000 4 1 0 -1.271486 -0.734093 0.907839 5 1 0 -1.271486 -0.734093 -0.907839 6 1 0 1.271486 -0.734093 -0.907839 7 1 0 1.271486 -0.734093 0.907839 8 1 0 0.000000 1.468186 0.907839 9 1 0 0.000000 1.468186 -0.907839 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1105270 20.1105270 12.5426982 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.5974437154 Hartrees. NAtoms= 9 NActive= 9 NUniq= 2 SFac= 4.00D+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= 57 RedAO= T EigKep= 7.61D-03 NBF= 23 7 16 11 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 16 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/200927/Gau-10988.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=2278561. 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) = -117.895169191 A.U. after 7 cycles NFock= 7 Conv=0.60D-09 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001148128 0.000000000 -0.001988616 2 6 -0.001148128 0.000000000 0.001988616 3 6 0.002296256 0.000000000 0.000000000 4 1 -0.000846255 -0.000422506 0.000000000 5 1 -0.000846255 0.000422506 0.000000000 6 1 0.000423128 0.000422506 -0.000732878 7 1 0.000423128 -0.000422506 -0.000732878 8 1 0.000423128 -0.000422506 0.000732878 9 1 0.000423128 0.000422506 0.000732878 ------------------------------------------------------------------- Cartesian Forces: Max 0.002296256 RMS 0.000885821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000767630 RMS 0.000368317 Search for a local minimum. Step number 3 out of a maximum of 46 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= -4.13D-04 DEPred=-3.19D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-02 DXNew= 8.4853D-01 1.6161D-01 Trust test= 1.30D+00 RLast= 5.39D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02893 0.03915 0.03915 0.03915 0.04257 Eigenvalues --- 0.04257 0.10406 0.10944 0.10944 0.16000 Eigenvalues --- 0.16000 0.16000 0.30473 0.34995 0.34995 Eigenvalues --- 0.34995 0.34995 0.34995 0.35218 0.35425 Eigenvalues --- 0.35425 RFO step: Lambda=-3.88250193D-05 EMin= 2.89292238D-02 Quartic linear search produced a step of 0.11617. Iteration 1 RMS(Cart)= 0.00262058 RMS(Int)= 0.00000694 Iteration 2 RMS(Cart)= 0.00000603 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 ClnCor: largest displacement from symmetrization is 1.67D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84810 0.00035 0.00330 -0.00022 0.00308 2.85119 R2 2.84810 0.00035 0.00330 -0.00022 0.00308 2.85119 R3 2.05435 -0.00011 -0.00021 -0.00021 -0.00043 2.05392 R4 2.05435 -0.00011 -0.00021 -0.00021 -0.00043 2.05392 R5 2.84810 0.00035 0.00330 -0.00022 0.00308 2.85119 R6 2.05435 -0.00011 -0.00021 -0.00021 -0.00043 2.05392 R7 2.05435 -0.00011 -0.00021 -0.00021 -0.00043 2.05392 R8 2.05435 -0.00011 -0.00021 -0.00021 -0.00043 2.05392 R9 2.05435 -0.00011 -0.00021 -0.00021 -0.00043 2.05392 A1 2.06736 -0.00032 -0.00037 -0.00273 -0.00311 2.06425 A2 2.06736 -0.00032 -0.00037 -0.00273 -0.00311 2.06425 A3 2.06736 -0.00032 -0.00037 -0.00273 -0.00311 2.06425 A4 2.06736 -0.00032 -0.00037 -0.00273 -0.00311 2.06425 A5 1.97660 0.00077 0.00090 0.00665 0.00756 1.98416 A6 2.06736 -0.00032 -0.00037 -0.00273 -0.00311 2.06425 A7 2.06736 -0.00032 -0.00037 -0.00273 -0.00311 2.06425 A8 2.06736 -0.00032 -0.00037 -0.00273 -0.00311 2.06425 A9 2.06736 -0.00032 -0.00037 -0.00273 -0.00311 2.06425 A10 1.97660 0.00077 0.00090 0.00665 0.00756 1.98416 A11 2.06736 -0.00032 -0.00037 -0.00273 -0.00311 2.06425 A12 2.06736 -0.00032 -0.00037 -0.00273 -0.00311 2.06425 A13 2.06736 -0.00032 -0.00037 -0.00273 -0.00311 2.06425 A14 2.06736 -0.00032 -0.00037 -0.00273 -0.00311 2.06425 A15 1.97660 0.00077 0.00090 0.00665 0.00756 1.98416 D1 -2.50523 -0.00050 -0.00058 -0.00430 -0.00488 -2.51011 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.50523 0.00050 0.00058 0.00430 0.00488 2.51011 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.50523 0.00050 0.00058 0.00430 0.00488 2.51011 D7 -2.50523 -0.00050 -0.00058 -0.00430 -0.00488 -2.51011 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.50523 0.00050 0.00058 0.00430 0.00488 2.51011 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.50523 -0.00050 -0.00058 -0.00430 -0.00488 -2.51011 Item Value Threshold Converged? Maximum Force 0.000768 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.004941 0.001800 NO RMS Displacement 0.002621 0.001200 NO Predicted change in Energy=-2.319511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022530 0.000000 -0.039024 2 6 0 -0.022530 0.000000 1.469760 3 6 0 1.284115 0.000000 0.715368 4 1 0 1.878589 -0.909903 0.715368 5 1 0 1.878589 0.909903 0.715368 6 1 0 -0.319767 0.909903 1.984590 7 1 0 -0.319767 -0.909903 1.984590 8 1 0 -0.319767 -0.909903 -0.553853 9 1 0 -0.319767 0.909903 -0.553853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508784 0.000000 3 C 1.508784 1.508784 0.000000 4 H 2.238590 2.238590 1.086887 0.000000 5 H 2.238590 2.238590 1.086887 1.819806 0.000000 6 H 2.238590 1.086887 2.238590 3.123362 2.538443 7 H 2.238590 1.086887 2.238590 2.538443 3.123362 8 H 1.086887 2.238590 2.238590 2.538443 3.123362 9 H 1.086887 2.238590 2.238590 3.123362 2.538443 6 7 8 9 6 H 0.000000 7 H 1.819806 0.000000 8 H 3.123362 2.538443 0.000000 9 H 2.538443 3.123362 1.819806 0.000000 Stoichiometry C3H6 Framework group D3H[3C2(C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.871097 0.000000 2 6 0 0.754392 -0.435548 0.000000 3 6 0 -0.754392 -0.435548 0.000000 4 1 0 -1.269222 -0.732785 0.909903 5 1 0 -1.269222 -0.732785 -0.909903 6 1 0 1.269222 -0.732785 -0.909903 7 1 0 1.269222 -0.732785 0.909903 8 1 0 0.000000 1.465571 0.909903 9 1 0 0.000000 1.465571 -0.909903 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0873255 20.0873255 12.5387516 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.5661075768 Hartrees. NAtoms= 9 NActive= 9 NUniq= 2 SFac= 4.00D+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= 57 RedAO= T EigKep= 7.62D-03 NBF= 23 7 16 11 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 16 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/200927/Gau-10988.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=2278561. 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) = -117.895200287 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155467 0.000000000 -0.000269277 2 6 -0.000155467 0.000000000 0.000269277 3 6 0.000310935 0.000000000 0.000000000 4 1 -0.000341923 -0.000135599 0.000000000 5 1 -0.000341923 0.000135599 0.000000000 6 1 0.000170962 0.000135599 -0.000296114 7 1 0.000170962 -0.000135599 -0.000296114 8 1 0.000170962 -0.000135599 0.000296114 9 1 0.000170962 0.000135599 0.000296114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341923 RMS 0.000202011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295065 RMS 0.000151543 Search for a local minimum. Step number 4 out of a maximum of 46 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= -3.11D-05 DEPred=-2.32D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 8.4853D-01 6.4317D-02 Trust test= 1.34D+00 RLast= 2.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02891 0.03912 0.03912 0.03912 0.04262 Eigenvalues --- 0.04262 0.06695 0.10972 0.10972 0.16000 Eigenvalues --- 0.16000 0.16000 0.32799 0.34995 0.34995 Eigenvalues --- 0.34995 0.34995 0.34995 0.35479 0.35486 Eigenvalues --- 0.35486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.64253549D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46461 -0.46461 Iteration 1 RMS(Cart)= 0.00171847 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 ClnCor: largest displacement from symmetrization is 9.49D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85119 -0.00022 0.00143 -0.00133 0.00010 2.85129 R2 2.85119 -0.00022 0.00143 -0.00133 0.00010 2.85129 R3 2.05392 -0.00007 -0.00020 -0.00014 -0.00034 2.05358 R4 2.05392 -0.00007 -0.00020 -0.00014 -0.00034 2.05358 R5 2.85119 -0.00022 0.00143 -0.00133 0.00010 2.85129 R6 2.05392 -0.00007 -0.00020 -0.00014 -0.00034 2.05358 R7 2.05392 -0.00007 -0.00020 -0.00014 -0.00034 2.05358 R8 2.05392 -0.00007 -0.00020 -0.00014 -0.00034 2.05358 R9 2.05392 -0.00007 -0.00020 -0.00014 -0.00034 2.05358 A1 2.06425 -0.00012 -0.00144 -0.00026 -0.00170 2.06255 A2 2.06425 -0.00012 -0.00144 -0.00026 -0.00170 2.06255 A3 2.06425 -0.00012 -0.00144 -0.00026 -0.00170 2.06255 A4 2.06425 -0.00012 -0.00144 -0.00026 -0.00170 2.06255 A5 1.98416 0.00030 0.00351 0.00062 0.00414 1.98829 A6 2.06425 -0.00012 -0.00144 -0.00026 -0.00170 2.06255 A7 2.06425 -0.00012 -0.00144 -0.00026 -0.00170 2.06255 A8 2.06425 -0.00012 -0.00144 -0.00026 -0.00170 2.06255 A9 2.06425 -0.00012 -0.00144 -0.00026 -0.00170 2.06255 A10 1.98416 0.00030 0.00351 0.00062 0.00414 1.98829 A11 2.06425 -0.00012 -0.00144 -0.00026 -0.00170 2.06255 A12 2.06425 -0.00012 -0.00144 -0.00026 -0.00170 2.06255 A13 2.06425 -0.00012 -0.00144 -0.00026 -0.00170 2.06255 A14 2.06425 -0.00012 -0.00144 -0.00026 -0.00170 2.06255 A15 1.98416 0.00030 0.00351 0.00062 0.00414 1.98829 D1 -2.51011 -0.00019 -0.00227 -0.00040 -0.00266 -2.51278 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.51011 0.00019 0.00227 0.00040 0.00266 2.51278 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.51011 0.00019 0.00227 0.00040 0.00266 2.51278 D7 -2.51011 -0.00019 -0.00227 -0.00040 -0.00266 -2.51278 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.51011 0.00019 0.00227 0.00040 0.00266 2.51278 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.51011 -0.00019 -0.00227 -0.00040 -0.00266 -2.51278 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000152 0.000300 YES Maximum Displacement 0.003686 0.001800 NO RMS Displacement 0.001719 0.001200 NO Predicted change in Energy=-4.632923D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022546 0.000000 -0.039050 2 6 0 -0.022546 0.000000 1.469787 3 6 0 1.284145 0.000000 0.715368 4 1 0 1.876638 -0.910979 0.715368 5 1 0 1.876638 0.910979 0.715368 6 1 0 -0.318792 0.910979 1.982900 7 1 0 -0.318792 -0.910979 1.982900 8 1 0 -0.318792 -0.910979 -0.552164 9 1 0 -0.318792 0.910979 -0.552164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508837 0.000000 3 C 1.508837 1.508837 0.000000 4 H 2.237393 2.237393 1.086706 0.000000 5 H 2.237393 2.237393 1.086706 1.821958 0.000000 6 H 2.237393 1.086706 2.237393 3.121872 2.535064 7 H 2.237393 1.086706 2.237393 2.535064 3.121872 8 H 1.086706 2.237393 2.237393 2.535064 3.121872 9 H 1.086706 2.237393 2.237393 3.121872 2.535064 6 7 8 9 6 H 0.000000 7 H 1.821958 0.000000 8 H 3.121872 2.535064 0.000000 9 H 2.535064 3.121872 1.821958 0.000000 Stoichiometry C3H6 Framework group D3H[3C2(C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.871127 0.000000 2 6 0 0.754419 -0.435564 0.000000 3 6 0 -0.754419 -0.435564 0.000000 4 1 0 -1.267532 -0.731810 0.910979 5 1 0 -1.267532 -0.731810 -0.910979 6 1 0 1.267532 -0.731810 -0.910979 7 1 0 1.267532 -0.731810 0.910979 8 1 0 0.000000 1.463620 0.910979 9 1 0 0.000000 1.463620 -0.910979 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0908902 20.0908902 12.5489078 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.5779079115 Hartrees. NAtoms= 9 NActive= 9 NUniq= 2 SFac= 4.00D+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= 57 RedAO= T EigKep= 7.60D-03 NBF= 23 7 16 11 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 16 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/200927/Gau-10988.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=2278561. 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) = -117.895205121 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056021 0.000000000 0.000097031 2 6 0.000056021 0.000000000 -0.000097031 3 6 -0.000112042 0.000000000 0.000000000 4 1 -0.000015952 -0.000005431 0.000000000 5 1 -0.000015952 0.000005431 0.000000000 6 1 0.000007976 0.000005431 -0.000013814 7 1 0.000007976 -0.000005431 -0.000013814 8 1 0.000007976 -0.000005431 0.000013814 9 1 0.000007976 0.000005431 0.000013814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112042 RMS 0.000038183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083107 RMS 0.000024816 Search for a local minimum. Step number 5 out of a maximum of 46 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= -4.83D-06 DEPred=-4.63D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 8.4853D-01 3.4129D-02 Trust test= 1.04D+00 RLast= 1.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02890 0.03910 0.03910 0.03910 0.04265 Eigenvalues --- 0.04265 0.06621 0.10986 0.10986 0.16000 Eigenvalues --- 0.16000 0.16000 0.29005 0.34958 0.34995 Eigenvalues --- 0.34995 0.34995 0.34995 0.34995 0.35514 Eigenvalues --- 0.35514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.19566415D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20855 -0.30535 0.09680 Iteration 1 RMS(Cart)= 0.00012774 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 ClnCor: largest displacement from symmetrization is 5.77D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85129 -0.00008 -0.00028 0.00000 -0.00028 2.85101 R2 2.85129 -0.00008 -0.00028 0.00000 -0.00028 2.85101 R3 2.05358 0.00000 -0.00003 0.00002 -0.00001 2.05357 R4 2.05358 0.00000 -0.00003 0.00002 -0.00001 2.05357 R5 2.85129 -0.00008 -0.00028 0.00000 -0.00028 2.85101 R6 2.05358 0.00000 -0.00003 0.00002 -0.00001 2.05357 R7 2.05358 0.00000 -0.00003 0.00002 -0.00001 2.05357 R8 2.05358 0.00000 -0.00003 0.00002 -0.00001 2.05357 R9 2.05358 0.00000 -0.00003 0.00002 -0.00001 2.05357 A1 2.06255 -0.00001 -0.00005 0.00000 -0.00006 2.06250 A2 2.06255 -0.00001 -0.00005 0.00000 -0.00006 2.06250 A3 2.06255 -0.00001 -0.00005 0.00000 -0.00006 2.06250 A4 2.06255 -0.00001 -0.00005 0.00000 -0.00006 2.06250 A5 1.98829 0.00001 0.00013 0.00000 0.00013 1.98843 A6 2.06255 -0.00001 -0.00005 0.00000 -0.00006 2.06250 A7 2.06255 -0.00001 -0.00005 0.00000 -0.00006 2.06250 A8 2.06255 -0.00001 -0.00005 0.00000 -0.00006 2.06250 A9 2.06255 -0.00001 -0.00005 0.00000 -0.00006 2.06250 A10 1.98829 0.00001 0.00013 0.00000 0.00013 1.98843 A11 2.06255 -0.00001 -0.00005 0.00000 -0.00006 2.06250 A12 2.06255 -0.00001 -0.00005 0.00000 -0.00006 2.06250 A13 2.06255 -0.00001 -0.00005 0.00000 -0.00006 2.06250 A14 2.06255 -0.00001 -0.00005 0.00000 -0.00006 2.06250 A15 1.98829 0.00001 0.00013 0.00000 0.00013 1.98843 D1 -2.51278 -0.00001 -0.00008 0.00000 -0.00009 -2.51286 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.51278 0.00001 0.00008 0.00000 0.00009 2.51286 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.51278 0.00001 0.00008 0.00000 0.00009 2.51286 D7 -2.51278 -0.00001 -0.00008 0.00000 -0.00009 -2.51286 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.51278 0.00001 0.00008 0.00000 0.00009 2.51286 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.51278 -0.00001 -0.00008 0.00000 -0.00009 -2.51286 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000284 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-4.056729D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5088 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.5088 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5088 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.0867 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0867 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0867 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0867 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.1755 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.1755 -DE/DX = 0.0 ! ! A3 A(3,1,8) 118.1755 -DE/DX = 0.0 ! ! A4 A(3,1,9) 118.1755 -DE/DX = 0.0 ! ! A5 A(8,1,9) 113.9208 -DE/DX = 0.0 ! ! A6 A(1,2,6) 118.1755 -DE/DX = 0.0 ! ! A7 A(1,2,7) 118.1755 -DE/DX = 0.0 ! ! A8 A(3,2,6) 118.1755 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1755 -DE/DX = 0.0 ! ! A10 A(6,2,7) 113.9208 -DE/DX = 0.0 ! ! A11 A(1,3,4) 118.1755 -DE/DX = 0.0 ! ! A12 A(1,3,5) 118.1755 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.1755 -DE/DX = 0.0 ! ! A14 A(2,3,5) 118.1755 -DE/DX = 0.0 ! ! A15 A(4,3,5) 113.9208 -DE/DX = 0.0 ! ! D1 D(8,1,2,6) -143.9714 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) 0.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) 143.9714 -DE/DX = 0.0 ! ! D5 D(8,1,3,4) 0.0 -DE/DX = 0.0 ! ! D6 D(8,1,3,5) 143.9714 -DE/DX = 0.0 ! ! D7 D(9,1,3,4) -143.9714 -DE/DX = 0.0 ! ! D8 D(9,1,3,5) 0.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 143.9714 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) -143.9714 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022546 0.000000 -0.039050 2 6 0 -0.022546 0.000000 1.469787 3 6 0 1.284145 0.000000 0.715368 4 1 0 1.876638 -0.910979 0.715368 5 1 0 1.876638 0.910979 0.715368 6 1 0 -0.318792 0.910979 1.982900 7 1 0 -0.318792 -0.910979 1.982900 8 1 0 -0.318792 -0.910979 -0.552164 9 1 0 -0.318792 0.910979 -0.552164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508837 0.000000 3 C 1.508837 1.508837 0.000000 4 H 2.237393 2.237393 1.086706 0.000000 5 H 2.237393 2.237393 1.086706 1.821958 0.000000 6 H 2.237393 1.086706 2.237393 3.121872 2.535064 7 H 2.237393 1.086706 2.237393 2.535064 3.121872 8 H 1.086706 2.237393 2.237393 2.535064 3.121872 9 H 1.086706 2.237393 2.237393 3.121872 2.535064 6 7 8 9 6 H 0.000000 7 H 1.821958 0.000000 8 H 3.121872 2.535064 0.000000 9 H 2.535064 3.121872 1.821958 0.000000 Stoichiometry C3H6 Framework group D3H[3C2(C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.871127 0.000000 2 6 0 0.754419 -0.435564 0.000000 3 6 0 -0.754419 -0.435564 0.000000 4 1 0 -1.267532 -0.731810 0.910979 5 1 0 -1.267532 -0.731810 -0.910979 6 1 0 1.267532 -0.731810 -0.910979 7 1 0 1.267532 -0.731810 0.910979 8 1 0 0.000000 1.463620 0.910979 9 1 0 0.000000 1.463620 -0.910979 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0908902 20.0908902 12.5489078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') Virtual (A1') (A2") (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (E') (E') (E') (E') (A1') (A2') (E") (E") (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E") (E") (E') (E') (A2") (A1") (A1') (E') (E') (E') (E') (E") (E") (A2') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.18190 -10.18153 -10.18153 -0.84160 -0.59181 Alpha occ. eigenvalues -- -0.59181 -0.48707 -0.46069 -0.35905 -0.35905 Alpha occ. eigenvalues -- -0.28765 -0.28765 Alpha virt. eigenvalues -- 0.10560 0.10987 0.15609 0.15614 0.15614 Alpha virt. eigenvalues -- 0.23207 0.23207 0.26240 0.26240 0.47861 Alpha virt. eigenvalues -- 0.54699 0.56436 0.56436 0.63461 0.63461 Alpha virt. eigenvalues -- 0.69757 0.70300 0.79264 0.79264 0.86579 Alpha virt. eigenvalues -- 0.92579 0.92579 0.94402 0.94402 0.96298 Alpha virt. eigenvalues -- 1.27730 1.27730 1.56049 1.81697 1.81697 Alpha virt. eigenvalues -- 1.88020 1.88020 1.89190 2.01285 2.10629 Alpha virt. eigenvalues -- 2.28607 2.28607 2.49298 2.49298 2.50887 Alpha virt. eigenvalues -- 2.50887 2.78126 4.09578 4.39141 4.39141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.050992 0.284801 0.284801 -0.022979 -0.022979 -0.022979 2 C 0.284801 5.050992 0.284801 -0.022979 -0.022979 0.385665 3 C 0.284801 0.284801 5.050992 0.385665 0.385665 -0.022979 4 H -0.022979 -0.022979 0.385665 0.549656 -0.032384 0.002228 5 H -0.022979 -0.022979 0.385665 -0.032384 0.549656 -0.005719 6 H -0.022979 0.385665 -0.022979 0.002228 -0.005719 0.549656 7 H -0.022979 0.385665 -0.022979 -0.005719 0.002228 -0.032384 8 H 0.385665 -0.022979 -0.022979 -0.005719 0.002228 0.002228 9 H 0.385665 -0.022979 -0.022979 0.002228 -0.005719 -0.005719 7 8 9 1 C -0.022979 0.385665 0.385665 2 C 0.385665 -0.022979 -0.022979 3 C -0.022979 -0.022979 -0.022979 4 H -0.005719 -0.005719 0.002228 5 H 0.002228 0.002228 -0.005719 6 H -0.032384 0.002228 -0.005719 7 H 0.549656 -0.005719 0.002228 8 H -0.005719 0.549656 -0.032384 9 H 0.002228 -0.032384 0.549656 Mulliken charges: 1 1 C -0.300006 2 C -0.300006 3 C -0.300006 4 H 0.150003 5 H 0.150003 6 H 0.150003 7 H 0.150003 8 H 0.150003 9 H 0.150003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 Electronic spatial extent (au): = 156.2087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3225 YY= -20.3225 ZZ= -18.1989 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7079 YY= -0.7079 ZZ= 1.4157 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.2077 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.2077 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -85.4497 YYYY= -85.4497 ZZZZ= -38.7480 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.4832 XXZZ= -18.7362 YYZZ= -18.7362 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.557790791155D+01 E-N=-4.232172807829D+02 KE= 1.166675951728D+02 Symmetry A1 KE= 7.378865770020D+01 Symmetry A2 KE= 2.102178083795D+00 Symmetry B1 KE= 3.690453002433D+01 Symmetry B2 KE= 3.872229364457D+00 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 H,2,B5,1,A4,3,D3,0 H,2,B6,1,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.50883702 B2=1.50883702 B3=1.08670622 B4=1.08670622 B5=1.08670622 B6=1.08670622 B7=1.08670622 B8=1.08670622 A1=60. A2=118.17546199 A3=118.17546199 A4=118.17546199 A5=118.17546199 A6=118.17546199 A7=118.17546199 D1=108.01429215 D2=-108.01429215 D3=108.01429215 D4=-108.01429215 D5=108.01429215 D6=-108.01429215 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C3H6\SBLOCK\22-Jan-2018\0\\# N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Cyclopropane\\0,1\C,-0.02 25457165,0.,-0.0390503264\C,-0.0225457165,0.,1.4697866975\C,1.28414547 64,0.,0.7153681855\H,1.8766380787,-0.9109790964,0.7153681855\H,1.87663 80787,0.9109790964,0.7153681855\H,-0.3187920176,0.9109790964,1.9829003 426\H,-0.3187920176,-0.9109790964,1.9829003426\H,-0.3187920176,-0.9109 790964,-0.5521639716\H,-0.3187920176,0.9109790964,-0.5521639716\\Versi on=EM64L-G09RevD.01\State=1-A1'\HF=-117.8952051\RMSD=3.560e-09\RMSF=3. 818e-05\Dipole=0.,0.,0.\Quadrupole=-0.5262763,1.0525526,-0.5262763,0., 0.,0.\PG=D03H [3C2(C1),3SGV(H2)]\\@ THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 8.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 13:30:49 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-13362/200927/Gau-10988.chk" ------------ Cyclopropane ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0225457165,0.,-0.0390503264 C,0,-0.0225457165,0.,1.4697866975 C,0,1.2841454764,0.,0.7153681855 H,0,1.8766380787,-0.9109790964,0.7153681855 H,0,1.8766380787,0.9109790964,0.7153681855 H,0,-0.3187920176,0.9109790964,1.9829003426 H,0,-0.3187920176,-0.9109790964,1.9829003426 H,0,-0.3187920176,-0.9109790964,-0.5521639716 H,0,-0.3187920176,0.9109790964,-0.5521639716 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5088 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5088 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0867 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5088 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0867 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.0867 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0867 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0867 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 118.1755 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 118.1755 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 118.1755 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 118.1755 calculate D2E/DX2 analytically ! ! A5 A(8,1,9) 113.9208 calculate D2E/DX2 analytically ! ! A6 A(1,2,6) 118.1755 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 118.1755 calculate D2E/DX2 analytically ! ! A8 A(3,2,6) 118.1755 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.1755 calculate D2E/DX2 analytically ! ! A10 A(6,2,7) 113.9208 calculate D2E/DX2 analytically ! ! A11 A(1,3,4) 118.1755 calculate D2E/DX2 analytically ! ! A12 A(1,3,5) 118.1755 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.1755 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 118.1755 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 113.9208 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,6) -143.9714 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,7) 143.9714 calculate D2E/DX2 analytically ! ! D5 D(8,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,5) 143.9714 calculate D2E/DX2 analytically ! ! D7 D(9,1,3,4) -143.9714 calculate D2E/DX2 analytically ! ! D8 D(9,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) 143.9714 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,5) 0.0 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,5) -143.9714 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 -0.022546 0.000000 -0.039050 2 6 0 -0.022546 0.000000 1.469787 3 6 0 1.284145 0.000000 0.715368 4 1 0 1.876638 -0.910979 0.715368 5 1 0 1.876638 0.910979 0.715368 6 1 0 -0.318792 0.910979 1.982900 7 1 0 -0.318792 -0.910979 1.982900 8 1 0 -0.318792 -0.910979 -0.552164 9 1 0 -0.318792 0.910979 -0.552164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508837 0.000000 3 C 1.508837 1.508837 0.000000 4 H 2.237393 2.237393 1.086706 0.000000 5 H 2.237393 2.237393 1.086706 1.821958 0.000000 6 H 2.237393 1.086706 2.237393 3.121872 2.535064 7 H 2.237393 1.086706 2.237393 2.535064 3.121872 8 H 1.086706 2.237393 2.237393 2.535064 3.121872 9 H 1.086706 2.237393 2.237393 3.121872 2.535064 6 7 8 9 6 H 0.000000 7 H 1.821958 0.000000 8 H 3.121872 2.535064 0.000000 9 H 2.535064 3.121872 1.821958 0.000000 Stoichiometry C3H6 Framework group D3H[3C2(C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.871127 0.000000 2 6 0 0.754419 -0.435564 0.000000 3 6 0 -0.754419 -0.435564 0.000000 4 1 0 -1.267532 -0.731810 0.910979 5 1 0 -1.267532 -0.731810 -0.910979 6 1 0 1.267532 -0.731810 -0.910979 7 1 0 1.267532 -0.731810 0.910979 8 1 0 0.000000 1.463620 0.910979 9 1 0 0.000000 1.463620 -0.910979 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0908902 20.0908902 12.5489078 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.5779079115 Hartrees. NAtoms= 9 NActive= 9 NUniq= 2 SFac= 4.00D+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= 57 RedAO= T EigKep= 7.60D-03 NBF= 23 7 16 11 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 16 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/200927/Gau-10988.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') Virtual (A1') (A2") (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (E') (E') (E') (E') (A1') (A2') (E") (E") (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E") (E") (E') (E') (A2") (A1") (A1') (E') (E') (E') (E') (E") (E") (A2') (A1') (E') (E') Keep R1 ints in memory in symmetry-blocked form, NReq=2278561. 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) = -117.895205121 A.U. after 1 cycles NFock= 1 Conv=0.19D-09 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 57 NOA= 12 NOB= 12 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2250654. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 6.00D-15 1.11D-08 XBig12= 1.78D+01 2.56D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 6.00D-15 1.11D-08 XBig12= 2.03D+00 4.98D-01. 9 vectors produced by pass 2 Test12= 6.00D-15 1.11D-08 XBig12= 1.98D-01 1.33D-01. 9 vectors produced by pass 3 Test12= 6.00D-15 1.11D-08 XBig12= 1.01D-03 8.98D-03. 9 vectors produced by pass 4 Test12= 6.00D-15 1.11D-08 XBig12= 2.55D-06 4.80D-04. 9 vectors produced by pass 5 Test12= 6.00D-15 1.11D-08 XBig12= 1.58D-08 3.75D-05. 4 vectors produced by pass 6 Test12= 6.00D-15 1.11D-08 XBig12= 2.08D-11 1.27D-06. 2 vectors produced by pass 7 Test12= 6.00D-15 1.11D-08 XBig12= 2.96D-14 3.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 60 with 9 vectors. Isotropic polarizability for W= 0.000000 29.59 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 (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') Virtual (A1') (A2") (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (E') (E') (E') (E') (A1') (A2') (E") (E") (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E") (E") (E') (E') (A2") (A1") (A1') (E') (E') (E') (E') (E") (E") (A2') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.18190 -10.18153 -10.18153 -0.84160 -0.59181 Alpha occ. eigenvalues -- -0.59181 -0.48707 -0.46069 -0.35905 -0.35905 Alpha occ. eigenvalues -- -0.28765 -0.28765 Alpha virt. eigenvalues -- 0.10560 0.10987 0.15609 0.15614 0.15614 Alpha virt. eigenvalues -- 0.23207 0.23207 0.26240 0.26240 0.47861 Alpha virt. eigenvalues -- 0.54699 0.56436 0.56436 0.63461 0.63461 Alpha virt. eigenvalues -- 0.69757 0.70300 0.79264 0.79264 0.86579 Alpha virt. eigenvalues -- 0.92579 0.92579 0.94402 0.94402 0.96298 Alpha virt. eigenvalues -- 1.27730 1.27730 1.56049 1.81697 1.81697 Alpha virt. eigenvalues -- 1.88020 1.88020 1.89190 2.01285 2.10629 Alpha virt. eigenvalues -- 2.28607 2.28607 2.49298 2.49298 2.50887 Alpha virt. eigenvalues -- 2.50887 2.78126 4.09578 4.39141 4.39141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.050992 0.284801 0.284801 -0.022979 -0.022979 -0.022979 2 C 0.284801 5.050992 0.284801 -0.022979 -0.022979 0.385665 3 C 0.284801 0.284801 5.050992 0.385665 0.385665 -0.022979 4 H -0.022979 -0.022979 0.385665 0.549656 -0.032384 0.002228 5 H -0.022979 -0.022979 0.385665 -0.032384 0.549656 -0.005719 6 H -0.022979 0.385665 -0.022979 0.002228 -0.005719 0.549656 7 H -0.022979 0.385665 -0.022979 -0.005719 0.002228 -0.032384 8 H 0.385665 -0.022979 -0.022979 -0.005719 0.002228 0.002228 9 H 0.385665 -0.022979 -0.022979 0.002228 -0.005719 -0.005719 7 8 9 1 C -0.022979 0.385665 0.385665 2 C 0.385665 -0.022979 -0.022979 3 C -0.022979 -0.022979 -0.022979 4 H -0.005719 -0.005719 0.002228 5 H 0.002228 0.002228 -0.005719 6 H -0.032384 0.002228 -0.005719 7 H 0.549656 -0.005719 0.002228 8 H -0.005719 0.549656 -0.032384 9 H 0.002228 -0.032384 0.549656 Mulliken charges: 1 1 C -0.300006 2 C -0.300006 3 C -0.300006 4 H 0.150003 5 H 0.150003 6 H 0.150003 7 H 0.150003 8 H 0.150003 9 H 0.150003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 APT charges: 1 1 C 0.029015 2 C 0.029032 3 C 0.029032 4 H -0.014519 5 H -0.014519 6 H -0.014519 7 H -0.014519 8 H -0.014518 9 H -0.014518 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000022 2 C -0.000007 3 C -0.000007 Electronic spatial extent (au): = 156.2087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3225 YY= -20.3225 ZZ= -18.1989 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7079 YY= -0.7079 ZZ= 1.4157 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.2077 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.2077 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -85.4497 YYYY= -85.4497 ZZZZ= -38.7480 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.4832 XXZZ= -18.7362 YYZZ= -18.7362 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.557790791155D+01 E-N=-4.232172809366D+02 KE= 1.166675952229D+02 Symmetry A1 KE= 7.378865772149D+01 Symmetry A2 KE= 2.102178089098D+00 Symmetry B1 KE= 3.690453003735D+01 Symmetry B2 KE= 3.872229374949D+00 Exact polarizability: 29.842 0.000 29.843 0.000 0.000 29.093 Approx polarizability: 39.051 0.000 39.051 0.000 0.000 38.784 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0325 -0.0198 -0.0164 20.3129 20.4081 20.4694 Low frequencies --- 742.9179 742.9281 867.3842 Diagonal vibrational polarizability: 0.8497917 0.8498365 0.1241569 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 E" E" A2" Frequencies -- 742.9178 742.9280 867.3842 Red. masses -- 1.0225 1.0225 1.0449 Frc consts -- 0.3325 0.3325 0.4632 IR Inten -- 0.0000 0.0000 0.4755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.03 2 6 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.03 3 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.03 4 1 0.33 -0.25 0.09 -0.13 -0.33 -0.16 -0.31 -0.18 -0.20 5 1 -0.33 0.25 0.09 0.13 0.33 -0.16 0.31 0.18 -0.20 6 1 0.33 0.25 0.09 0.13 -0.33 0.16 -0.31 0.18 -0.20 7 1 -0.33 -0.25 0.09 -0.13 0.33 0.16 0.31 -0.18 -0.20 8 1 0.00 0.32 -0.18 0.44 0.00 0.00 0.00 0.36 -0.20 9 1 0.00 -0.32 -0.18 -0.44 0.00 0.00 0.00 -0.36 -0.20 4 5 6 E' E' E' Frequencies -- 894.6703 894.6716 1070.0675 Red. masses -- 3.3465 3.3465 1.3163 Frc consts -- 1.5782 1.5782 0.8880 IR Inten -- 16.9331 16.9313 8.4022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.28 0.00 0.25 0.00 0.00 0.13 0.00 0.00 2 6 -0.23 -0.12 0.00 -0.15 0.23 0.00 0.01 0.07 0.00 3 6 0.23 -0.12 0.00 -0.15 -0.23 0.00 0.01 -0.07 0.00 4 1 0.30 -0.28 -0.01 -0.07 -0.30 0.02 -0.15 0.24 0.02 5 1 0.30 -0.28 0.01 -0.07 -0.30 -0.02 -0.15 0.24 -0.02 6 1 -0.30 -0.28 0.01 -0.07 0.30 0.02 -0.15 -0.24 0.02 7 1 -0.30 -0.28 -0.01 -0.07 0.30 -0.02 -0.15 -0.24 -0.02 8 1 0.00 0.24 0.03 0.45 0.00 0.00 -0.57 0.00 0.00 9 1 0.00 0.24 -0.03 0.45 0.00 0.00 -0.57 0.00 0.00 7 8 9 E' A2' A1" Frequencies -- 1070.0677 1091.8792 1162.7405 Red. masses -- 1.3163 1.4288 1.0078 Frc consts -- 0.8880 1.0036 0.8028 IR Inten -- 8.4013 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 2 6 0.07 0.09 0.00 0.06 0.10 0.00 0.00 0.00 0.00 3 6 -0.07 0.09 0.00 0.06 -0.10 0.00 0.00 0.00 0.00 4 1 0.24 -0.43 0.01 -0.20 0.35 0.00 -0.20 0.35 0.00 5 1 0.24 -0.43 -0.01 -0.20 0.35 0.00 0.20 -0.35 0.00 6 1 -0.24 -0.43 -0.01 -0.20 -0.35 0.00 0.20 0.35 0.00 7 1 -0.24 -0.43 0.01 -0.20 -0.35 0.00 -0.20 -0.35 0.00 8 1 0.00 -0.01 -0.02 0.40 0.00 0.00 0.41 0.00 0.00 9 1 0.00 -0.01 0.02 0.40 0.00 0.00 -0.41 0.00 0.00 10 11 12 E" E" A1' Frequencies -- 1225.8249 1225.8255 1227.6105 Red. masses -- 1.4486 1.4486 2.6791 Frc consts -- 1.2825 1.2825 2.3788 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.23 0.00 2 6 0.00 0.00 -0.08 0.00 0.00 0.14 0.19 -0.11 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 -0.14 -0.19 -0.11 0.00 4 1 0.00 0.39 0.04 0.40 0.00 0.08 -0.32 -0.19 -0.07 5 1 0.00 -0.39 0.04 -0.40 0.00 0.08 -0.32 -0.18 0.07 6 1 0.00 -0.39 0.04 -0.40 0.00 -0.08 0.32 -0.19 0.07 7 1 0.00 0.39 0.04 0.40 0.00 -0.08 0.32 -0.18 -0.07 8 1 0.00 0.40 -0.09 0.39 0.00 0.00 0.00 0.37 -0.07 9 1 0.00 -0.40 -0.09 -0.39 0.00 0.00 0.00 0.37 0.07 13 14 15 E' E' A1' Frequencies -- 1499.4053 1499.4065 1547.5833 Red. masses -- 1.0881 1.0881 1.3264 Frc consts -- 1.4413 1.4413 1.8717 IR Inten -- 0.3162 0.3160 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.01 0.00 0.00 0.00 -0.10 0.00 2 6 -0.02 0.03 0.00 0.05 -0.02 0.00 -0.09 0.05 0.00 3 6 0.02 0.03 0.00 0.05 0.02 0.00 0.09 0.05 0.00 4 1 -0.20 -0.13 -0.17 -0.36 -0.20 -0.29 -0.27 -0.15 -0.26 5 1 -0.20 -0.13 0.17 -0.36 -0.20 0.29 -0.27 -0.15 0.26 6 1 0.20 -0.13 0.17 -0.36 0.20 -0.29 0.27 -0.15 0.26 7 1 0.20 -0.13 -0.17 -0.36 0.20 0.29 0.27 -0.15 -0.26 8 1 0.00 -0.47 0.33 -0.01 0.00 0.00 0.00 0.31 -0.26 9 1 0.00 -0.47 -0.33 -0.01 0.00 0.00 0.00 0.31 0.26 16 17 18 E' E' A1' Frequencies -- 3145.0150 3145.0179 3152.5970 Red. masses -- 1.0507 1.0507 1.0631 Frc consts -- 6.1230 6.1230 6.2255 IR Inten -- 29.1449 29.1459 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 2 6 0.02 -0.01 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 3 6 -0.02 -0.01 0.00 0.04 0.02 0.00 0.04 0.02 0.00 4 1 0.13 0.08 -0.25 -0.23 -0.13 0.42 -0.18 -0.11 0.35 5 1 0.13 0.08 0.25 -0.23 -0.13 -0.42 -0.18 -0.11 -0.35 6 1 -0.13 0.08 0.25 -0.23 0.13 0.42 0.18 -0.11 -0.35 7 1 -0.13 0.08 -0.25 -0.23 0.13 -0.42 0.18 -0.11 0.35 8 1 0.00 0.30 0.49 0.00 0.00 0.00 0.00 0.21 0.35 9 1 0.00 0.30 -0.49 0.00 0.00 0.00 0.00 0.21 -0.35 19 20 21 E" E" A2" Frequencies -- 3217.5514 3217.5550 3238.0597 Red. masses -- 1.1198 1.1198 1.1152 Frc consts -- 6.8303 6.8303 6.8892 IR Inten -- 0.0000 0.0000 41.7472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.06 2 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 3 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.06 4 1 -0.14 -0.07 0.24 -0.23 -0.14 0.42 0.19 0.11 -0.34 5 1 0.14 0.07 0.24 0.23 0.14 0.42 -0.19 -0.11 -0.34 6 1 -0.14 0.07 0.24 0.23 -0.14 -0.42 0.19 -0.11 -0.34 7 1 0.14 -0.07 0.24 -0.23 0.14 -0.42 -0.19 0.11 -0.34 8 1 0.00 -0.31 -0.48 0.00 0.00 0.00 0.00 -0.22 -0.34 9 1 0.00 0.31 -0.48 0.00 0.00 0.00 0.00 0.22 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 89.828832 89.828832 143.816596 X 0.228917 0.973446 0.000000 Y 0.973446 -0.228917 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.96421 0.96421 0.60225 Rotational constants (GHZ): 20.09089 20.09089 12.54891 Zero-point vibrational energy 214602.8 (Joules/Mol) 51.29129 (Kcal/Mol) Vibrational temperatures: 1068.89 1068.91 1247.97 1287.23 1287.23 (Kelvin) 1539.59 1539.59 1570.97 1672.92 1763.69 1763.69 1766.26 2157.31 2157.31 2226.62 4524.97 4524.97 4535.88 4629.33 4629.34 4658.84 Zero-point correction= 0.081738 (Hartree/Particle) Thermal correction to Energy= 0.085095 Thermal correction to Enthalpy= 0.086039 Thermal correction to Gibbs Free Energy= 0.059141 Sum of electronic and zero-point Energies= -117.813467 Sum of electronic and thermal Energies= -117.810110 Sum of electronic and thermal Enthalpies= -117.809166 Sum of electronic and thermal Free Energies= -117.836065 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.398 10.931 56.613 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 18.117 Vibrational 51.621 4.969 1.360 Q Log10(Q) Ln(Q) Total Bot 0.627029D-27 -27.202713 -62.636561 Total V=0 0.247753D+11 10.394018 23.933112 Vib (Bot) 0.287882D-37 -37.540785 -86.440852 Vib (V=0) 0.113749D+01 0.055946 0.128821 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.203243D+04 3.308015 7.616987 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056020 0.000000000 0.000097029 2 6 0.000056020 0.000000000 -0.000097029 3 6 -0.000112040 0.000000000 0.000000000 4 1 -0.000015952 -0.000005431 0.000000000 5 1 -0.000015952 0.000005431 0.000000000 6 1 0.000007976 0.000005431 -0.000013814 7 1 0.000007976 -0.000005431 -0.000013814 8 1 0.000007976 -0.000005431 0.000013814 9 1 0.000007976 0.000005431 0.000013814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112040 RMS 0.000038182 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083106 RMS 0.000024816 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 --- 0.01598 0.01598 0.02851 0.03149 0.03517 Eigenvalues --- 0.03517 0.06134 0.06134 0.06611 0.08528 Eigenvalues --- 0.16749 0.16749 0.26742 0.26742 0.27788 Eigenvalues --- 0.35516 0.35516 0.35809 0.36175 0.36219 Eigenvalues --- 0.36219 Angle between quadratic step and forces= 22.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012806 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.23D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85129 -0.00008 0.00000 -0.00028 -0.00028 2.85101 R2 2.85129 -0.00008 0.00000 -0.00028 -0.00028 2.85101 R3 2.05358 0.00000 0.00000 -0.00001 -0.00001 2.05356 R4 2.05358 0.00000 0.00000 -0.00001 -0.00001 2.05356 R5 2.85129 -0.00008 0.00000 -0.00028 -0.00028 2.85101 R6 2.05358 0.00000 0.00000 -0.00001 -0.00001 2.05356 R7 2.05358 0.00000 0.00000 -0.00001 -0.00001 2.05356 R8 2.05358 0.00000 0.00000 -0.00001 -0.00001 2.05356 R9 2.05358 0.00000 0.00000 -0.00001 -0.00001 2.05356 A1 2.06255 -0.00001 0.00000 -0.00005 -0.00005 2.06250 A2 2.06255 -0.00001 0.00000 -0.00005 -0.00005 2.06250 A3 2.06255 -0.00001 0.00000 -0.00005 -0.00005 2.06250 A4 2.06255 -0.00001 0.00000 -0.00005 -0.00005 2.06250 A5 1.98829 0.00001 0.00000 0.00013 0.00013 1.98843 A6 2.06255 -0.00001 0.00000 -0.00005 -0.00005 2.06250 A7 2.06255 -0.00001 0.00000 -0.00005 -0.00005 2.06250 A8 2.06255 -0.00001 0.00000 -0.00005 -0.00005 2.06250 A9 2.06255 -0.00001 0.00000 -0.00005 -0.00005 2.06250 A10 1.98829 0.00001 0.00000 0.00013 0.00013 1.98843 A11 2.06255 -0.00001 0.00000 -0.00005 -0.00005 2.06250 A12 2.06255 -0.00001 0.00000 -0.00005 -0.00005 2.06250 A13 2.06255 -0.00001 0.00000 -0.00005 -0.00005 2.06250 A14 2.06255 -0.00001 0.00000 -0.00005 -0.00005 2.06250 A15 1.98829 0.00001 0.00000 0.00013 0.00013 1.98843 D1 -2.51278 -0.00001 0.00000 -0.00009 -0.00009 -2.51286 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.51278 0.00001 0.00000 0.00009 0.00009 2.51286 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.51278 0.00001 0.00000 0.00009 0.00009 2.51286 D7 -2.51278 -0.00001 0.00000 -0.00009 -0.00009 -2.51286 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.51278 0.00001 0.00000 0.00009 0.00009 2.51286 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.51278 -0.00001 0.00000 -0.00009 -0.00009 -2.51286 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000284 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-4.210401D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5088 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.5088 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5088 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.0867 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0867 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0867 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0867 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.1755 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.1755 -DE/DX = 0.0 ! ! A3 A(3,1,8) 118.1755 -DE/DX = 0.0 ! ! A4 A(3,1,9) 118.1755 -DE/DX = 0.0 ! ! A5 A(8,1,9) 113.9208 -DE/DX = 0.0 ! ! A6 A(1,2,6) 118.1755 -DE/DX = 0.0 ! ! A7 A(1,2,7) 118.1755 -DE/DX = 0.0 ! ! A8 A(3,2,6) 118.1755 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1755 -DE/DX = 0.0 ! ! A10 A(6,2,7) 113.9208 -DE/DX = 0.0 ! ! A11 A(1,3,4) 118.1755 -DE/DX = 0.0 ! ! A12 A(1,3,5) 118.1755 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.1755 -DE/DX = 0.0 ! ! A14 A(2,3,5) 118.1755 -DE/DX = 0.0 ! ! A15 A(4,3,5) 113.9208 -DE/DX = 0.0 ! ! D1 D(8,1,2,6) -143.9714 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) 0.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) 143.9714 -DE/DX = 0.0 ! ! D5 D(8,1,3,4) 0.0 -DE/DX = 0.0 ! ! D6 D(8,1,3,5) 143.9714 -DE/DX = 0.0 ! ! D7 D(9,1,3,4) -143.9714 -DE/DX = 0.0 ! ! D8 D(9,1,3,5) 0.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 143.9714 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! 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77\\-0.00005602,0.,-0.00009703,-0.00005602,0.,0.00009703,0.00011204,0. ,0.,0.00001595,0.00000543,0.,0.00001595,-0.00000543,0.,-0.00000798,-0. 00000543,0.00001381,-0.00000798,0.00000543,0.00001381,-0.00000798,0.00 000543,-0.00001381,-0.00000798,-0.00000543,-0.00001381\\\@ RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 0 minutes 10.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 13:30:59 2018.