Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2391285.cx1/Gau-28063.inp -scrdir=/tmp/pbs.2391285.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 28064. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 4-Mar-2009 ****************************************** %chk=/work/alasoro/4march/aurelie_opt_min_calcall_dftccpvdz_cyclopropane %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------- # opt=calcall b3lyp/cc-pvdz geom=connectivity --------------------------------------------- 1/10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=16,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------------------------------- cyclopropane DFT ccpvdz b3lyp opt + calcall ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.86663 0. C 0.75056 -0.43337 0. C -0.75055 -0.43333 0. H 0.00006 1.48628 0.91386 H 0.00006 1.48628 -0.91386 H 1.2871 -0.74316 0.91389 H 1.2871 -0.74316 -0.91389 H -1.28719 -0.7429 -0.91394 H -1.28719 -0.7429 0.91394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5011 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5011 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1041 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.1041 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5011 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1041 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.1041 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.1041 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1041 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.0775 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.0775 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.081 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 119.081 calculate D2E/DX2 analytically ! ! A5 A(4,1,5) 111.7214 calculate D2E/DX2 analytically ! ! A6 A(1,2,6) 119.076 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 119.076 calculate D2E/DX2 analytically ! ! A8 A(3,2,6) 119.0757 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.0757 calculate D2E/DX2 analytically ! ! A10 A(6,2,7) 111.7304 calculate D2E/DX2 analytically ! ! A11 A(1,3,8) 119.0667 calculate D2E/DX2 analytically ! ! A12 A(1,3,9) 119.0667 calculate D2E/DX2 analytically ! ! A13 A(2,3,8) 119.0793 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 119.0793 calculate D2E/DX2 analytically ! ! A15 A(8,3,9) 111.7362 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 0.0066 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,7) -142.5447 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 142.5447 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) -0.0066 calculate D2E/DX2 analytically ! ! D5 D(4,1,3,8) 142.541 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,9) 0.0086 calculate D2E/DX2 analytically ! ! D7 D(5,1,3,8) -0.0086 calculate D2E/DX2 analytically ! ! D8 D(5,1,3,9) -142.541 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,8) -142.562 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,9) 0.0118 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,8) -0.0118 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,9) 142.562 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 0.866633 0.000000 2 6 0 0.750556 -0.433372 0.000000 3 6 0 -0.750548 -0.433331 0.000000 4 1 0 0.000062 1.486276 0.913858 5 1 0 0.000062 1.486276 -0.913858 6 1 0 1.287102 -0.743164 0.913888 7 1 0 1.287102 -0.743164 -0.913888 8 1 0 -1.287187 -0.742902 -0.913944 9 1 0 -1.287187 -0.742902 0.913944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501115 0.000000 3 C 1.501076 1.501104 0.000000 4 H 1.104126 2.254645 2.254649 0.000000 5 H 1.104126 2.254645 2.254649 1.827716 0.000000 6 H 2.254611 1.104103 2.254596 2.574272 3.157140 7 H 2.254611 1.104103 2.254596 3.157140 2.574272 8 H 2.254495 2.254662 1.104133 3.157072 2.574149 9 H 2.254495 2.254662 1.104133 2.574149 3.157072 6 7 8 9 6 H 0.000000 7 H 1.827776 0.000000 8 H 3.157203 2.574289 0.000000 9 H 2.574289 3.157203 1.827888 0.000000 Stoichiometry C3H6 Framework group CS[SG(C3),X(H6)] Deg. of freedom 12 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.866633 0.000000 2 6 0 0.750556 -0.433372 0.000000 3 6 0 -0.750548 -0.433331 0.000000 4 1 0 0.000062 1.486276 0.913858 5 1 0 0.000062 1.486276 -0.913858 6 1 0 1.287102 -0.743164 0.913888 7 1 0 1.287102 -0.743164 -0.913888 8 1 0 -1.287187 -0.742902 -0.913944 9 1 0 -1.287187 -0.742902 0.913944 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0166585 20.0152915 12.5104175 Standard basis: CC-pVDZ (5D, 7F) There are 45 symmetry adapted basis functions of A' symmetry. There are 27 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.3334497541 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 45 27 NBsUse= 72 1.00D-06 NBFU= 45 27 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") The electronic state of the initial guess is 1-A'. 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. Keep R1 integrals in memory in canonical form, NReq= 5887697. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -117.896971092 A.U. after 10 cycles Convg = 0.2725D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4883548. There are 21 degrees of freedom in the 1st order CPHF. 21 vectors were produced by pass 0. AX will form 21 AO Fock derivatives at one time. 21 vectors were produced by pass 1. 21 vectors were produced by pass 2. 21 vectors were produced by pass 3. 21 vectors were produced by pass 4. 12 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.98D-15 Conv= 1.00D-12. Inverted reduced A of dimension 120 with in-core refinement. Isotropic polarizability for W= 0.000000 32.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18949 -10.18918 -10.18917 -0.85026 -0.59209 Alpha occ. eigenvalues -- -0.59207 -0.48403 -0.46666 -0.35391 -0.35389 Alpha occ. eigenvalues -- -0.29648 -0.29646 Alpha virt. eigenvalues -- 0.06783 0.07328 0.10821 0.10822 0.14594 Alpha virt. eigenvalues -- 0.17959 0.17959 0.24757 0.24758 0.38574 Alpha virt. eigenvalues -- 0.38617 0.48208 0.48212 0.51824 0.55993 Alpha virt. eigenvalues -- 0.55995 0.61684 0.62535 0.62541 0.65532 Alpha virt. eigenvalues -- 0.66178 0.66184 0.67741 0.67742 0.79517 Alpha virt. eigenvalues -- 1.13361 1.17048 1.17050 1.18221 1.18225 Alpha virt. eigenvalues -- 1.18752 1.42071 1.45384 1.45390 1.55881 Alpha virt. eigenvalues -- 1.55883 1.59311 1.59319 1.60223 1.70615 Alpha virt. eigenvalues -- 1.70619 1.71673 1.71980 1.78603 1.78607 Alpha virt. eigenvalues -- 1.92542 1.92544 2.06791 2.06792 2.07192 Alpha virt. eigenvalues -- 2.08346 2.29277 2.29768 2.29776 2.32318 Alpha virt. eigenvalues -- 2.40395 2.52477 2.52492 2.75479 2.75485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.639942 0.345880 0.345896 0.387657 0.387657 -0.014680 2 C 0.345880 4.639900 0.345952 -0.014677 -0.014677 0.387656 3 C 0.345896 0.345952 4.639905 -0.014681 -0.014681 -0.014676 4 H 0.387657 -0.014677 -0.014681 0.675303 -0.046038 -0.010178 5 H 0.387657 -0.014677 -0.014681 -0.046038 0.675303 0.004322 6 H -0.014680 0.387656 -0.014676 -0.010178 0.004322 0.675278 7 H -0.014680 0.387656 -0.014676 0.004322 -0.010178 -0.046032 8 H -0.014684 -0.014677 0.387649 0.004323 -0.010181 0.004323 9 H -0.014684 -0.014677 0.387649 -0.010181 0.004323 -0.010180 7 8 9 1 C -0.014680 -0.014684 -0.014684 2 C 0.387656 -0.014677 -0.014677 3 C -0.014676 0.387649 0.387649 4 H 0.004322 0.004323 -0.010181 5 H -0.010178 -0.010181 0.004323 6 H -0.046032 0.004323 -0.010180 7 H 0.675278 -0.010180 0.004323 8 H -0.010180 0.675279 -0.046026 9 H 0.004323 -0.046026 0.675279 Mulliken atomic charges: 1 1 C -0.048305 2 C -0.048336 3 C -0.048339 4 H 0.024149 5 H 0.024149 6 H 0.024167 7 H 0.024167 8 H 0.024173 9 H 0.024173 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000006 2 C -0.000001 3 C 0.000007 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.029980 2 C 0.030079 3 C 0.030124 4 H -0.015026 5 H -0.015026 6 H -0.015028 7 H -0.015028 8 H -0.015037 9 H -0.015037 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000072 2 C 0.000023 3 C 0.000049 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 157.9581 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.5567 YY= -20.5575 ZZ= -18.6779 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6260 YY= -0.6268 ZZ= 1.2528 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 2.0225 ZZZ= 0.0000 XYY= 0.0010 XXY= -2.0212 XXZ= 0.0000 XZZ= -0.0003 YZZ= -0.0003 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.2941 YYYY= -88.2931 ZZZZ= -41.0605 XXXY= 0.0004 XXXZ= 0.0000 YYYX= 0.0005 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -29.4321 XXZZ= -19.8013 YYZZ= -19.8026 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 7.533344975412D+01 E-N=-4.227844307284D+02 KE= 1.167907436986D+02 Symmetry A' KE= 1.109663112215D+02 Symmetry A" KE= 5.824432477112D+00 Exact polarizability: 32.527 -0.001 32.527 0.000 0.000 31.120 Approx polarizability: 43.148 -0.001 43.149 0.000 0.000 41.831 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026147 0.018113052 0.000000000 2 6 0.015579937 -0.009023051 0.000000000 3 6 -0.015620252 -0.009011665 0.000000000 4 1 -0.000002401 -0.006090751 -0.003925003 5 1 -0.000002401 -0.006090751 0.003925003 6 1 -0.005254828 0.003031775 -0.003919354 7 1 -0.005254828 0.003031775 0.003919354 8 1 0.005264313 0.003019808 0.003941208 9 1 0.005264313 0.003019808 -0.003941208 ------------------------------------------------------------------- Cartesian Forces: Max 0.018113052 RMS 0.006916177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006667607 RMS 0.003083083 Search for a local minimum. Step number 1 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.01468 0.01469 0.02791 0.03092 0.03460 Eigenvalues --- 0.03468 0.05715 0.05727 0.06183 0.08075 Eigenvalues --- 0.16090 0.16102 0.27128 0.27137 0.28770 Eigenvalues --- 0.32831 0.32837 0.33094 0.33404 0.33475 Eigenvalues --- 0.334801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.80471069D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01625723 RMS(Int)= 0.00025820 Iteration 2 RMS(Cart)= 0.00023373 RMS(Int)= 0.00009832 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83670 0.00341 0.00000 0.01776 0.01776 2.85445 R2 2.83662 0.00344 0.00000 0.01783 0.01783 2.85445 R3 2.08650 -0.00667 0.00000 -0.02190 -0.02190 2.06459 R4 2.08650 -0.00667 0.00000 -0.02190 -0.02190 2.06459 R5 2.83668 0.00337 0.00000 0.01754 0.01754 2.85422 R6 2.08645 -0.00665 0.00000 -0.02181 -0.02181 2.06465 R7 2.08645 -0.00665 0.00000 -0.02181 -0.02181 2.06465 R8 2.08651 -0.00667 0.00000 -0.02187 -0.02187 2.06464 R9 2.08651 -0.00667 0.00000 -0.02187 -0.02187 2.06464 A1 2.07829 -0.00096 0.00000 -0.01748 -0.01757 2.06072 A2 2.07829 -0.00096 0.00000 -0.01748 -0.01757 2.06072 A3 2.07836 -0.00096 0.00000 -0.01754 -0.01763 2.06073 A4 2.07836 -0.00096 0.00000 -0.01754 -0.01763 2.06073 A5 1.94991 0.00234 0.00000 0.04274 0.04285 1.99276 A6 2.07827 -0.00096 0.00000 -0.01737 -0.01746 2.06081 A7 2.07827 -0.00096 0.00000 -0.01737 -0.01746 2.06081 A8 2.07826 -0.00096 0.00000 -0.01737 -0.01745 2.06081 A9 2.07826 -0.00096 0.00000 -0.01737 -0.01745 2.06081 A10 1.95006 0.00233 0.00000 0.04233 0.04244 1.99250 A11 2.07811 -0.00095 0.00000 -0.01722 -0.01730 2.06080 A12 2.07811 -0.00095 0.00000 -0.01722 -0.01730 2.06080 A13 2.07833 -0.00096 0.00000 -0.01743 -0.01751 2.06081 A14 2.07833 -0.00096 0.00000 -0.01743 -0.01751 2.06081 A15 1.95017 0.00232 0.00000 0.04223 0.04234 1.99251 D1 0.00012 -0.00001 0.00000 -0.00023 -0.00023 -0.00011 D2 -2.48787 -0.00153 0.00000 -0.02789 -0.02770 -2.51557 D3 2.48787 0.00153 0.00000 0.02789 0.02770 2.51557 D4 -0.00012 0.00001 0.00000 0.00023 0.00023 0.00011 D5 2.48781 0.00154 0.00000 0.02795 0.02776 2.51557 D6 0.00015 0.00000 0.00000 -0.00001 -0.00002 0.00013 D7 -0.00015 0.00000 0.00000 0.00001 0.00002 -0.00013 D8 -2.48781 -0.00154 0.00000 -0.02795 -0.02776 -2.51557 D9 -2.48818 -0.00151 0.00000 -0.02748 -0.02729 -2.51547 D10 0.00021 -0.00001 0.00000 -0.00019 -0.00019 0.00001 D11 -0.00021 0.00001 0.00000 0.00019 0.00019 -0.00001 D12 2.48818 0.00151 0.00000 0.02748 0.02729 2.51547 Item Value Threshold Converged? Maximum Force 0.006668 0.000450 NO RMS Force 0.003083 0.000300 NO Maximum Displacement 0.038666 0.001800 NO RMS Displacement 0.016249 0.001200 NO Predicted change in Energy=-9.181214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000049 0.872190 0.000000 2 6 0 0.755162 -0.436035 0.000000 3 6 0 -0.755225 -0.435941 0.000000 4 1 0 0.000091 1.465815 0.917193 5 1 0 0.000091 1.465815 -0.917193 6 1 0 1.269346 -0.732958 0.917141 7 1 0 1.269346 -0.732958 -0.917141 8 1 0 -1.269449 -0.732789 -0.917141 9 1 0 -1.269449 -0.732789 0.917141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510512 0.000000 3 C 1.510511 1.510387 0.000000 4 H 1.092536 2.242412 2.242414 0.000000 5 H 1.092536 2.242412 2.242414 1.834387 0.000000 6 H 2.242490 1.092564 2.242376 2.538821 3.132155 7 H 2.242490 1.092564 2.242376 3.132155 2.538821 8 H 2.242482 2.242378 1.092562 3.132151 2.538816 9 H 2.242482 2.242378 1.092562 2.538816 3.132151 6 7 8 9 6 H 0.000000 7 H 1.834282 0.000000 8 H 3.132103 2.538794 0.000000 9 H 2.538794 3.132103 1.834282 0.000000 Stoichiometry C3H6 Framework group CS[SG(C3),X(H6)] Deg. of freedom 12 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755272 -0.436092 0.000000 2 6 0 -0.755240 -0.435966 0.000000 3 6 0 0.000000 0.872040 0.000000 4 1 0 1.269353 -0.732927 0.917193 5 1 0 1.269353 -0.732927 -0.917193 6 1 0 -1.269468 -0.732814 0.917141 7 1 0 -1.269468 -0.732814 -0.917141 8 1 0 0.000019 1.465795 -0.917141 9 1 0 0.000019 1.465795 0.917141 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9990959 19.9965702 12.5186052 Standard basis: CC-pVDZ (5D, 7F) There are 45 symmetry adapted basis functions of A' symmetry. There are 27 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.3938578168 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 45 27 NBsUse= 72 1.00D-06 NBFU= 45 27 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 5887697. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -117.897878457 A.U. after 11 cycles Convg = 0.4765D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4883548. There are 21 degrees of freedom in the 1st order CPHF. 21 vectors were produced by pass 0. AX will form 21 AO Fock derivatives at one time. 21 vectors were produced by pass 1. 21 vectors were produced by pass 2. 21 vectors were produced by pass 3. 21 vectors were produced by pass 4. 12 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.34D-15 Conv= 1.00D-12. Inverted reduced A of dimension 120 with in-core refinement. Isotropic polarizability for W= 0.000000 31.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025932 0.000068712 0.000000000 2 6 0.000159117 -0.000037122 0.000000000 3 6 -0.000223043 -0.000100056 0.000000000 4 1 0.000001926 0.000075964 0.000232611 5 1 0.000001926 0.000075964 -0.000232611 6 1 0.000051348 -0.000024110 0.000228450 7 1 0.000051348 -0.000024110 -0.000228450 8 1 -0.000034277 -0.000017620 -0.000226551 9 1 -0.000034277 -0.000017620 0.000226551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232611 RMS 0.000125911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000236553 RMS 0.000106592 Search for a local minimum. Step number 2 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 9.88D-01 RLast= 1.32D-01 DXMaxT set to 3.97D-01 Eigenvalues --- 0.01553 0.01555 0.02758 0.03065 0.03385 Eigenvalues --- 0.03393 0.05740 0.05751 0.06222 0.08333 Eigenvalues --- 0.16102 0.16114 0.26392 0.26406 0.27696 Eigenvalues --- 0.35263 0.35276 0.35551 0.35660 0.35703 Eigenvalues --- 0.357151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.64125960D-06. Quintic linear search produced a step of -0.00042. Iteration 1 RMS(Cart)= 0.00046195 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85445 0.00011 -0.00001 0.00046 0.00045 2.85491 R2 2.85445 0.00016 -0.00001 0.00070 0.00070 2.85515 R3 2.06459 0.00024 0.00001 0.00062 0.00063 2.06523 R4 2.06459 0.00024 0.00001 0.00062 0.00063 2.06523 R5 2.85422 0.00020 -0.00001 0.00094 0.00093 2.85515 R6 2.06465 0.00022 0.00001 0.00057 0.00058 2.06523 R7 2.06465 0.00022 0.00001 0.00057 0.00058 2.06523 R8 2.06464 0.00021 0.00001 0.00053 0.00053 2.06518 R9 2.06464 0.00021 0.00001 0.00053 0.00053 2.06518 A1 2.06072 -0.00003 0.00001 -0.00034 -0.00033 2.06039 A2 2.06072 -0.00003 0.00001 -0.00034 -0.00033 2.06039 A3 2.06073 -0.00003 0.00001 -0.00036 -0.00035 2.06038 A4 2.06073 -0.00003 0.00001 -0.00036 -0.00035 2.06038 A5 1.99276 0.00006 -0.00002 0.00079 0.00078 1.99353 A6 2.06081 -0.00003 0.00001 -0.00043 -0.00042 2.06039 A7 2.06081 -0.00003 0.00001 -0.00043 -0.00042 2.06039 A8 2.06081 -0.00002 0.00001 -0.00044 -0.00043 2.06038 A9 2.06081 -0.00002 0.00001 -0.00044 -0.00043 2.06038 A10 1.99250 0.00006 -0.00002 0.00105 0.00103 1.99353 A11 2.06080 -0.00003 0.00001 -0.00051 -0.00050 2.06030 A12 2.06080 -0.00003 0.00001 -0.00051 -0.00050 2.06030 A13 2.06081 -0.00002 0.00001 -0.00052 -0.00051 2.06030 A14 2.06081 -0.00002 0.00001 -0.00052 -0.00051 2.06030 A15 1.99251 0.00007 -0.00002 0.00131 0.00129 1.99379 D1 -0.00011 0.00001 0.00000 0.00011 0.00011 0.00000 D2 -2.51557 -0.00003 0.00001 -0.00057 -0.00056 -2.51613 D3 2.51557 0.00003 -0.00001 0.00057 0.00056 2.51613 D4 0.00011 -0.00001 0.00000 -0.00011 -0.00011 0.00000 D5 2.51557 0.00004 -0.00001 0.00067 0.00066 2.51623 D6 0.00013 -0.00002 0.00000 -0.00026 -0.00026 -0.00013 D7 -0.00013 0.00002 0.00000 0.00026 0.00026 0.00013 D8 -2.51557 -0.00004 0.00001 -0.00067 -0.00066 -2.51623 D9 -2.51547 -0.00005 0.00001 -0.00078 -0.00076 -2.51623 D10 0.00001 0.00001 0.00000 0.00012 0.00012 0.00013 D11 -0.00001 -0.00001 0.00000 -0.00012 -0.00012 -0.00013 D12 2.51547 0.00005 -0.00001 0.00078 0.00076 2.51623 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.001172 0.001800 YES RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-8.201180D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5105 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.5105 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0925 -DE/DX = 0.0002 ! ! R4 R(1,5) 1.0925 -DE/DX = 0.0002 ! ! R5 R(2,3) 1.5104 -DE/DX = 0.0002 ! ! R6 R(2,6) 1.0926 -DE/DX = 0.0002 ! ! R7 R(2,7) 1.0926 -DE/DX = 0.0002 ! ! R8 R(3,8) 1.0926 -DE/DX = 0.0002 ! ! R9 R(3,9) 1.0926 -DE/DX = 0.0002 ! ! A1 A(2,1,4) 118.0708 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.0708 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.0711 -DE/DX = 0.0 ! ! A4 A(3,1,5) 118.0711 -DE/DX = 0.0 ! ! A5 A(4,1,5) 114.1766 -DE/DX = 0.0001 ! ! A6 A(1,2,6) 118.0757 -DE/DX = 0.0 ! ! A7 A(1,2,7) 118.0757 -DE/DX = 0.0 ! ! A8 A(3,2,6) 118.0757 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.0757 -DE/DX = 0.0 ! ! A10 A(6,2,7) 114.1619 -DE/DX = 0.0001 ! ! A11 A(1,3,8) 118.0753 -DE/DX = 0.0 ! ! A12 A(1,3,9) 118.0753 -DE/DX = 0.0 ! ! A13 A(2,3,8) 118.076 -DE/DX = 0.0 ! ! A14 A(2,3,9) 118.076 -DE/DX = 0.0 ! ! A15 A(8,3,9) 114.1621 -DE/DX = 0.0001 ! ! D1 D(4,1,2,6) -0.0065 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) -144.1316 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 144.1316 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 0.0065 -DE/DX = 0.0 ! ! D5 D(4,1,3,8) 144.1316 -DE/DX = 0.0 ! ! D6 D(4,1,3,9) 0.0076 -DE/DX = 0.0 ! ! D7 D(5,1,3,8) -0.0076 -DE/DX = 0.0 ! ! D8 D(5,1,3,9) -144.1316 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -144.1257 -DE/DX = -0.0001 ! ! D10 D(6,2,3,9) 0.0007 -DE/DX = 0.0 ! ! D11 D(7,2,3,8) -0.0007 -DE/DX = 0.0 ! ! D12 D(7,2,3,9) 144.1257 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000049 0.872190 0.000000 2 6 0 0.755162 -0.436035 0.000000 3 6 0 -0.755225 -0.435941 0.000000 4 1 0 0.000091 1.465815 0.917193 5 1 0 0.000091 1.465815 -0.917193 6 1 0 1.269346 -0.732958 0.917141 7 1 0 1.269346 -0.732958 -0.917141 8 1 0 -1.269449 -0.732789 -0.917141 9 1 0 -1.269449 -0.732789 0.917141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510512 0.000000 3 C 1.510511 1.510387 0.000000 4 H 1.092536 2.242412 2.242414 0.000000 5 H 1.092536 2.242412 2.242414 1.834387 0.000000 6 H 2.242490 1.092564 2.242376 2.538821 3.132155 7 H 2.242490 1.092564 2.242376 3.132155 2.538821 8 H 2.242482 2.242378 1.092562 3.132151 2.538816 9 H 2.242482 2.242378 1.092562 2.538816 3.132151 6 7 8 9 6 H 0.000000 7 H 1.834282 0.000000 8 H 3.132103 2.538794 0.000000 9 H 2.538794 3.132103 1.834282 0.000000 Stoichiometry C3H6 Framework group CS[SG(C3),X(H6)] Deg. of freedom 12 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755272 -0.436092 0.000000 2 6 0 -0.755240 -0.435966 0.000000 3 6 0 0.000000 0.872040 0.000000 4 1 0 1.269353 -0.732927 0.917193 5 1 0 1.269353 -0.732927 -0.917193 6 1 0 -1.269468 -0.732814 0.917141 7 1 0 -1.269468 -0.732814 -0.917141 8 1 0 0.000019 1.465795 -0.917141 9 1 0 0.000019 1.465795 0.917141 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9990959 19.9965702 12.5186052 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18746 -10.18717 -10.18717 -0.84690 -0.59349 Alpha occ. eigenvalues -- -0.59347 -0.48872 -0.46221 -0.35998 -0.35995 Alpha occ. eigenvalues -- -0.29353 -0.29349 Alpha virt. eigenvalues -- 0.06757 0.07769 0.11091 0.11091 0.14337 Alpha virt. eigenvalues -- 0.18073 0.18074 0.24447 0.24452 0.38090 Alpha virt. eigenvalues -- 0.39246 0.47889 0.47894 0.52878 0.55919 Alpha virt. eigenvalues -- 0.55924 0.61679 0.63621 0.63623 0.65880 Alpha virt. eigenvalues -- 0.66298 0.66299 0.68137 0.68138 0.79761 Alpha virt. eigenvalues -- 1.13311 1.17181 1.17182 1.19029 1.19029 Alpha virt. eigenvalues -- 1.19216 1.43591 1.45881 1.45885 1.55647 Alpha virt. eigenvalues -- 1.55649 1.58070 1.58077 1.60555 1.71653 Alpha virt. eigenvalues -- 1.72015 1.72560 1.72563 1.78234 1.78238 Alpha virt. eigenvalues -- 1.92391 1.92393 2.07632 2.08921 2.08972 Alpha virt. eigenvalues -- 2.08974 2.28999 2.29009 2.31092 2.35849 Alpha virt. eigenvalues -- 2.42100 2.57013 2.57023 2.76022 2.76032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.630061 0.346828 0.346799 0.388638 0.388638 -0.014314 2 C 0.346828 4.630056 0.346847 -0.014316 -0.014316 0.388633 3 C 0.346799 0.346847 4.630010 -0.014318 -0.014318 -0.014322 4 H 0.388638 -0.014316 -0.014318 0.675755 -0.045676 -0.010458 5 H 0.388638 -0.014316 -0.014318 -0.045676 0.675755 0.004489 6 H -0.014314 0.388633 -0.014322 -0.010458 0.004489 0.675776 7 H -0.014314 0.388633 -0.014322 0.004489 -0.010458 -0.045682 8 H -0.014313 -0.014319 0.388629 0.004488 -0.010457 0.004490 9 H -0.014313 -0.014319 0.388629 -0.010457 0.004488 -0.010461 7 8 9 1 C -0.014314 -0.014313 -0.014313 2 C 0.388633 -0.014319 -0.014319 3 C -0.014322 0.388629 0.388629 4 H 0.004489 0.004488 -0.010457 5 H -0.010458 -0.010457 0.004488 6 H -0.045682 0.004490 -0.010461 7 H 0.675776 -0.010461 0.004490 8 H -0.010461 0.675796 -0.045687 9 H 0.004490 -0.045687 0.675796 Mulliken atomic charges: 1 1 C -0.043708 2 C -0.043729 3 C -0.043635 4 H 0.021854 5 H 0.021854 6 H 0.021848 7 H 0.021848 8 H 0.021833 9 H 0.021833 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C -0.000032 3 C 0.000032 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.021605 2 C 0.021717 3 C 0.021621 4 H -0.010812 5 H -0.010812 6 H -0.010842 7 H -0.010842 8 H -0.010816 9 H -0.010816 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000020 2 C 0.000032 3 C -0.000012 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 157.3787 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6466 YY= -20.6468 ZZ= -18.4739 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7242 YY= -0.7243 ZZ= 1.4485 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= 1.8948 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.8944 XXZ= 0.0000 XZZ= 0.0003 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.1553 YYYY= -88.1510 ZZZZ= -40.4736 XXXY= 0.0018 XXXZ= 0.0000 YYYX= 0.0017 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -29.3843 XXZZ= -19.6510 YYZZ= -19.6509 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 7.539385781681D+01 E-N=-4.229554117823D+02 KE= 1.168475961069D+02 Symmetry A' KE= 1.109782698824D+02 Symmetry A" KE= 5.869326224422D+00 Exact polarizability: 32.055 -0.001 32.054 0.000 0.000 30.657 Approx polarizability: 42.672 -0.002 42.669 0.000 0.000 41.236 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -33.8478 -28.6193 -19.0391 -0.0010 0.0007 0.0009 Low frequencies --- 726.2962 726.5775 851.3096 Diagonal vibrational polarizability: 0.8118270 0.8123963 0.1092561 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 -- 726.2962 726.5756 851.3096 Red. masses -- 1.0230 1.0227 1.0444 Frc consts -- 0.3180 0.3181 0.4460 IR Inten -- 0.0000 0.0000 0.7216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.03 2 6 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.03 3 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 4 1 0.31 0.29 -0.07 -0.17 0.30 0.17 0.31 -0.18 -0.20 5 1 -0.31 -0.29 -0.07 0.17 -0.30 0.17 -0.31 0.18 -0.20 6 1 -0.34 0.21 -0.11 -0.09 -0.36 -0.14 -0.31 -0.18 -0.20 7 1 0.34 -0.21 -0.11 0.09 0.36 -0.14 0.31 0.18 -0.20 8 1 -0.06 0.32 0.18 -0.44 -0.04 -0.02 0.00 -0.35 -0.20 9 1 0.06 -0.32 0.18 0.44 0.04 -0.02 0.00 0.35 -0.20 4 5 6 A' A' A' Frequencies -- 888.5035 888.7518 1042.0031 Red. masses -- 3.3083 3.3124 1.3211 Frc consts -- 1.5388 1.5415 0.8451 IR Inten -- 17.2986 17.2931 5.9587 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.20 0.00 0.23 -0.16 0.00 0.01 0.08 0.00 2 6 -0.27 0.00 0.00 0.04 0.26 0.00 0.00 -0.06 0.00 3 6 0.11 -0.25 0.00 -0.22 -0.12 0.00 0.14 0.00 0.00 4 1 0.24 0.38 0.00 0.19 -0.15 0.03 -0.16 -0.26 -0.01 5 1 0.24 0.38 0.00 0.19 -0.15 -0.03 -0.16 -0.26 0.01 6 1 -0.30 0.12 0.02 -0.07 0.39 -0.02 -0.13 0.20 0.02 7 1 -0.30 0.12 -0.02 -0.07 0.39 0.02 -0.13 0.20 -0.02 8 1 0.20 -0.21 0.03 -0.41 -0.10 0.01 -0.58 0.00 0.00 9 1 0.20 -0.21 -0.03 -0.41 -0.10 -0.01 -0.58 0.00 0.00 7 8 9 A' A' A" Frequencies -- 1043.3316 1068.9207 1135.2134 Red. masses -- 1.3225 1.4290 1.0079 Frc consts -- 0.8482 0.9620 0.7653 IR Inten -- 5.9539 0.0088 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 0.00 0.06 0.10 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 -0.01 -0.04 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 4 1 -0.23 -0.41 0.01 -0.21 -0.35 0.00 -0.20 -0.35 0.00 5 1 -0.23 -0.41 -0.01 -0.21 -0.35 0.00 0.20 0.35 0.00 6 1 0.25 -0.44 0.01 -0.21 0.36 0.00 -0.20 0.35 0.00 7 1 0.25 -0.44 -0.01 -0.21 0.36 0.00 0.20 -0.35 0.00 8 1 0.04 -0.01 0.02 0.38 0.00 0.00 -0.41 0.00 0.00 9 1 0.04 -0.01 -0.02 0.38 0.00 0.00 0.41 0.00 0.00 10 11 12 A" A" A' Frequencies -- 1194.5162 1194.9250 1218.9420 Red. masses -- 1.4504 1.4511 2.3977 Frc consts -- 1.2193 1.2208 2.0990 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 -0.08 0.00 0.00 0.14 0.18 -0.10 0.00 2 6 0.00 0.00 -0.08 0.00 0.00 -0.14 -0.18 -0.10 0.00 3 6 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.21 0.00 4 1 -0.01 0.39 0.04 0.40 0.01 -0.07 0.32 -0.19 -0.08 5 1 0.01 -0.39 0.04 -0.40 -0.01 -0.07 0.32 -0.19 0.08 6 1 -0.01 0.40 0.04 0.40 0.01 0.08 -0.32 -0.19 -0.08 7 1 0.01 -0.40 0.04 -0.40 -0.01 0.08 -0.32 -0.19 0.08 8 1 0.01 -0.40 -0.09 -0.39 -0.01 0.00 0.00 0.37 0.08 9 1 -0.01 0.40 -0.09 0.39 0.01 0.00 0.00 0.37 -0.08 13 14 15 A' A' A' Frequencies -- 1439.2739 1440.6457 1498.2884 Red. masses -- 1.0885 1.0884 1.4061 Frc consts -- 1.3286 1.3309 1.8597 IR Inten -- 0.6451 0.6408 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.05 -0.02 0.00 0.10 -0.06 0.00 2 6 0.02 0.03 0.00 0.06 0.02 0.00 -0.10 -0.06 0.00 3 6 0.00 0.07 0.00 0.01 0.00 0.00 0.00 0.11 0.00 4 1 0.20 -0.13 -0.17 -0.35 0.20 0.28 -0.27 0.15 0.26 5 1 0.20 -0.13 0.17 -0.35 0.20 -0.28 -0.27 0.15 -0.26 6 1 -0.19 -0.12 -0.16 -0.36 -0.20 -0.29 0.27 0.15 0.26 7 1 -0.19 -0.12 0.16 -0.36 -0.20 0.29 0.27 0.15 -0.26 8 1 0.00 -0.47 -0.33 -0.01 -0.01 -0.01 0.00 -0.30 -0.26 9 1 0.00 -0.47 0.33 -0.01 -0.01 0.01 0.00 -0.30 0.26 16 17 18 A' A' A' Frequencies -- 3123.6291 3124.1803 3133.0005 Red. masses -- 1.0505 1.0505 1.0643 Frc consts -- 6.0391 6.0413 6.1552 IR Inten -- 24.1941 24.2192 0.0261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.04 0.02 0.00 0.04 -0.02 0.00 2 6 0.03 0.01 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 3 6 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.04 0.00 4 1 0.10 -0.06 0.19 0.24 -0.14 0.45 -0.19 0.11 -0.36 5 1 0.10 -0.06 -0.19 0.24 -0.14 -0.45 -0.19 0.11 0.36 6 1 -0.15 -0.09 0.28 0.21 0.12 -0.40 0.18 0.11 -0.35 7 1 -0.15 -0.09 -0.28 0.21 0.12 0.40 0.18 0.11 0.35 8 1 0.00 -0.30 0.50 0.00 -0.04 0.06 0.00 -0.20 0.33 9 1 0.00 -0.30 -0.50 0.00 -0.04 -0.06 0.00 -0.20 -0.33 19 20 21 A" A" A" Frequencies -- 3206.3954 3206.8549 3227.2892 Red. masses -- 1.1196 1.1196 1.1157 Frc consts -- 6.7819 6.7835 6.8465 IR Inten -- 0.0017 0.0024 31.9104 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 0.06 2 6 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.06 3 6 0.00 0.00 0.08 0.00 0.00 0.02 0.00 0.00 0.06 4 1 0.08 -0.04 0.14 0.25 -0.15 0.46 -0.19 0.11 -0.35 5 1 -0.08 0.04 0.14 -0.25 0.15 0.46 0.19 -0.11 -0.35 6 1 -0.18 -0.10 0.32 0.20 0.12 -0.36 0.19 0.11 -0.34 7 1 0.18 0.10 0.32 -0.20 -0.12 -0.36 -0.19 -0.11 -0.34 8 1 0.00 0.30 -0.47 0.00 0.07 -0.11 0.00 0.22 -0.34 9 1 0.00 -0.30 -0.47 0.00 -0.07 -0.11 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 -- 90.24114 90.25254 144.16472 X 0.86938 0.49414 0.00000 Y -0.49414 0.86938 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.95980 0.95968 0.60080 Rotational constants (GHZ): 19.99910 19.99657 12.51861 Zero-point vibrational energy 211612.5 (Joules/Mol) 50.57660 (Kcal/Mol) Vibrational temperatures: 1044.98 1045.38 1224.84 1278.36 1278.71 (Kelvin) 1499.21 1501.12 1537.94 1633.32 1718.64 1719.23 1753.78 2070.79 2072.77 2155.70 4494.20 4494.99 4507.68 4613.28 4613.94 4643.34 Zero-point correction= 0.080599 (Hartree/Particle) Thermal correction to Energy= 0.083994 Thermal correction to Enthalpy= 0.084938 Thermal correction to Gibbs Free Energy= 0.056294 Sum of electronic and zero-point Energies= -117.817280 Sum of electronic and thermal Energies= -117.813885 Sum of electronic and thermal Enthalpies= -117.812941 Sum of electronic and thermal Free Energies= -117.841585 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.707 11.216 60.286 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 21.690 Vibrational 50.929 5.255 1.461 Q Log10(Q) Ln(Q) Total Bot 0.127848D-25 -25.893306 -59.621541 Total V=0 0.151201D+12 11.179556 25.741878 Vib (Bot) 0.972588D-37 -37.012071 -85.223443 Vib (V=0) 0.115025D+01 0.060791 0.139976 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.122661D+05 4.088708 9.414598 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025932 0.000068712 0.000000000 2 6 0.000159117 -0.000037122 0.000000000 3 6 -0.000223043 -0.000100056 0.000000000 4 1 0.000001926 0.000075964 0.000232611 5 1 0.000001926 0.000075964 -0.000232611 6 1 0.000051348 -0.000024110 0.000228450 7 1 0.000051348 -0.000024110 -0.000228450 8 1 -0.000034277 -0.000017620 -0.000226551 9 1 -0.000034277 -0.000017620 0.000226551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232611 RMS 0.000125911 1\1\GINC-CX1-2-2-9\Freq\RB3LYP\CC-pVDZ\C3H6\ALASORO\04-Mar-2009\0\\# o pt=calcall b3lyp/cc-pvdz geom=connectivity\\cyclopropane DFT ccpvdz b3 lyp opt + calcall\\0,1\C,0.000048981,0.8721897362,0.\C,0.7551621615,-0 .4360348012,0.\C,-0.7552245139,-0.4359413286,0.\H,0.0000907625,1.46581 50517,0.9171934752\H,0.0000907625,1.4658150517,-0.9171934752\H,1.26934 56664,-0.7329581808,0.9171412049\H,1.2693456664,-0.7329581808,-0.91714 12049\H,-1.2694487431,-0.7327886741,-0.9171408816\H,-1.2694487431,-0.7 327886741,0.9171408816\\Version=EM64L-G03RevE.01\State=1-A'\HF=-117.89 78785\RMSD=4.765e-09\RMSF=1.259e-04\ZeroPoint=0.0805989\Thermal=0.0839 936\Dipole=0.0000041,-0.0000594,0.\DipoleDeriv=0.1023573,-0.0000706,0. ,-0.0000635,-0.1444528,0.,0.,0.,0.1069089,-0.0826588,0.1069073,0.,0.10 67845,0.0408456,0.,0.,0.,0.1069631,-0.0827569,-0.1069461,0.,-0.1068388 ,0.0407454,0.,0.,0.,0.1068751,0.0727221,0.0000121,-0.0000087,0.0000053 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23261,-0.00000193,-0.00007596,0.00023261,-0.00005135,0.00002411,-0.000 22845,-0.00005135,0.00002411,0.00022845,0.00003428,0.00001762,0.000226 55,0.00003428,0.00001762,-0.00022655\\\@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 4 minutes 0.1 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 4 12:01:47 2009.