Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2391278.cx1/Gau-6254.inp -scrdir=/tmp/pbs.2391278.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 6255. 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. 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 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_propene %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; --------------------------------------- Propene OPt + calcall DFT B3LYP cc-pvdz --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.26776 -0.25002 0. H -1.1982 -1.31775 0. H -2.22816 0.22171 0. C -0.14364 0.50691 0. H -0.21321 1.57464 0. C 1.23862 -0.17202 0. H 1.33637 -0.78202 -0.87364 H 2.0035 0.57621 -0.00002 H 1.33639 -0.78199 0.87366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.54 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.227 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.8865 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.2269 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 109.4712 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 109.4712 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 109.4712 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 109.4713 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 109.4713 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 59.9989 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 179.9989 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) -60.0011 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) -120.0011 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) -0.0011 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) 119.9989 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 40 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267758 -0.250018 0.000000 2 1 0 -1.198196 -1.317754 0.000000 3 1 0 -2.228162 0.221706 0.000000 4 6 0 -0.143644 0.506907 0.000000 5 1 0 -0.213207 1.574644 0.000000 6 6 0 1.238620 -0.172023 0.000000 7 1 0 1.336374 -0.782018 -0.873642 8 1 0 2.003500 0.576214 -0.000019 9 1 0 1.336389 -0.781988 0.873661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852233 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055515 2.427032 1.070001 0.000000 6 C 2.507591 2.692726 3.489069 1.540000 2.271266 7 H 2.797817 2.733918 3.804817 2.148262 2.952678 8 H 3.373987 3.719942 4.246486 2.148262 2.431183 9 H 2.797831 2.733944 3.804827 2.148262 2.952668 6 7 8 9 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267758 -0.250018 0.000000 2 1 0 -1.198196 -1.317754 0.000000 3 1 0 -2.228162 0.221706 0.000000 4 6 0 -0.143644 0.506907 0.000000 5 1 0 -0.213207 1.574644 0.000000 6 6 0 1.238620 -0.172023 0.000000 7 1 0 1.336374 -0.782018 -0.873642 8 1 0 2.003500 0.576214 -0.000019 9 1 0 1.336389 -0.781988 0.873661 --------------------------------------------------------------------- Rotational constants (GHZ): 43.6201570 9.4287120 8.1369753 Standard basis: CC-pVDZ (5D, 7F) There are 72 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 70.5764405228 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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= 5888208. 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) = -117.903107297 A.U. after 12 cycles Convg = 0.4784D-08 -V/T = 2.0076 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= 4883431. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 9 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.78D-15 Conv= 1.00D-12. Inverted reduced A of dimension 146 with in-core refinement. Isotropic polarizability for W= 0.000000 32.40 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 -- -10.18997 -10.17682 -10.17351 -0.78019 -0.68307 Alpha occ. eigenvalues -- -0.55627 -0.46315 -0.41800 -0.41642 -0.36944 Alpha occ. eigenvalues -- -0.34624 -0.25089 Alpha virt. eigenvalues -- 0.00827 0.07688 0.09796 0.11301 0.15071 Alpha virt. eigenvalues -- 0.15504 0.15917 0.24142 0.30618 0.40578 Alpha virt. eigenvalues -- 0.43170 0.45983 0.48917 0.51392 0.53164 Alpha virt. eigenvalues -- 0.58838 0.60275 0.65076 0.66021 0.66877 Alpha virt. eigenvalues -- 0.68851 0.69968 0.74090 0.81320 0.86272 Alpha virt. eigenvalues -- 1.00625 1.00787 1.02805 1.04364 1.16229 Alpha virt. eigenvalues -- 1.26310 1.35774 1.42929 1.42943 1.47421 Alpha virt. eigenvalues -- 1.50432 1.57131 1.61592 1.62499 1.64866 Alpha virt. eigenvalues -- 1.68004 1.72461 1.72499 1.76173 1.83408 Alpha virt. eigenvalues -- 1.93949 1.99258 2.01591 2.02975 2.05897 Alpha virt. eigenvalues -- 2.22111 2.27644 2.29006 2.41468 2.48026 Alpha virt. eigenvalues -- 2.49151 2.51671 2.54925 2.74022 3.02506 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.575927 0.377956 0.369812 0.735055 -0.028727 -0.049836 2 H 0.377956 0.703580 -0.058463 -0.016540 0.011920 -0.018466 3 H 0.369812 -0.058463 0.696377 -0.003189 -0.017445 0.008783 4 C 0.735055 -0.016540 -0.003189 4.663862 0.385841 0.412799 5 H -0.028727 0.011920 -0.017445 0.385841 0.724355 -0.057352 6 C -0.049836 -0.018466 0.008783 0.412799 -0.057352 4.501072 7 H -0.009964 0.002853 -0.000018 -0.018365 0.005289 0.392918 8 H 0.005967 0.000295 -0.000531 -0.012059 -0.009691 0.380972 9 H -0.009964 0.002853 -0.000018 -0.018366 0.005289 0.392918 7 8 9 1 C -0.009964 0.005967 -0.009964 2 H 0.002853 0.000295 0.002853 3 H -0.000018 -0.000531 -0.000018 4 C -0.018365 -0.012059 -0.018366 5 H 0.005289 -0.009691 0.005289 6 C 0.392918 0.380972 0.392918 7 H 0.647184 -0.028446 -0.024777 8 H -0.028446 0.678744 -0.028446 9 H -0.024777 -0.028446 0.647184 Mulliken atomic charges: 1 1 C 0.033774 2 H -0.005988 3 H 0.004694 4 C -0.129039 5 H -0.019478 6 C 0.036192 7 H 0.033326 8 H 0.013193 9 H 0.033326 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.032480 2 H 0.000000 3 H 0.000000 4 C -0.148517 5 H 0.000000 6 C 0.116037 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.133901 2 H 0.027471 3 H 0.022359 4 C 0.065595 5 H 0.010658 6 C 0.034254 7 H -0.008152 8 H -0.010132 9 H -0.008152 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.084071 2 H 0.000000 3 H 0.000000 4 C 0.076253 5 H 0.000000 6 C 0.007818 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 195.8436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3621 Y= 0.0156 Z= 0.0000 Tot= 0.3624 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4727 YY= -18.7554 ZZ= -21.3168 XY= 0.0344 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3756 YY= 1.0929 ZZ= -1.4685 XY= 0.0344 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3413 YYY= 0.4670 ZZZ= 0.0000 XYY= -0.0345 XXY= 0.9175 XXZ= 0.0000 XZZ= 2.0216 YZZ= -0.7428 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -179.9385 YYYY= -54.1368 ZZZZ= -29.3300 XXXY= -0.3233 XXXZ= 0.0000 YYYX= 0.4662 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -39.2681 XXZZ= -36.9160 YYZZ= -14.4271 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7591 N-N= 7.057644052276D+01 E-N=-4.135519384970D+02 KE= 1.170133800406D+02 Exact polarizability: 43.358 3.903 33.164 0.000 0.000 20.691 Approx polarizability: 58.883 10.286 47.119 0.000 0.000 28.640 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029024717 0.030265776 -0.000000031 2 1 -0.001833599 -0.017349149 -0.000000037 3 1 -0.016710990 0.003926094 0.000000035 4 6 -0.006595191 -0.046188871 -0.000000030 5 1 0.000195448 0.017631263 0.000000057 6 6 -0.031944250 0.026418894 -0.000000277 7 1 0.004649054 -0.013139597 -0.017158476 8 1 0.018565406 0.011574674 -0.000000369 9 1 0.004649406 -0.013139084 0.017159128 ------------------------------------------------------------------- Cartesian Forces: Max 0.046188871 RMS 0.017234430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021925421 RMS 0.010169014 Search for a local minimum. Step number 1 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00217 0.02079 0.03169 0.04159 0.05705 Eigenvalues --- 0.05786 0.10117 0.10730 0.11990 0.12572 Eigenvalues --- 0.14401 0.14620 0.18562 0.29548 0.40322 Eigenvalues --- 0.40436 0.40816 0.40902 0.40939 0.41099 Eigenvalues --- 0.576871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.66253343D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05105106 RMS(Int)= 0.00159144 Iteration 2 RMS(Cart)= 0.00149377 RMS(Int)= 0.00024954 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00024953 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01719 0.00000 0.04374 0.04374 2.06575 R2 2.02201 0.01673 0.00000 0.03977 0.03977 2.06178 R3 2.56096 -0.01810 0.00000 -0.03716 -0.03716 2.52379 R4 2.02201 0.01758 0.00000 0.04522 0.04522 2.06722 R5 2.91018 -0.00883 0.00000 -0.05526 -0.05526 2.85492 R6 2.02201 0.02193 0.00000 0.05599 0.05599 2.07799 R7 2.02201 0.02137 0.00000 0.05145 0.05145 2.07345 R8 2.02201 0.02193 0.00000 0.05599 0.05599 2.07799 A1 2.09241 -0.00458 0.00000 -0.04794 -0.04794 2.04448 A2 2.09836 0.00140 0.00000 0.02305 0.02305 2.12141 A3 2.09241 0.00319 0.00000 0.02488 0.02488 2.11730 A4 2.09836 -0.00543 0.00000 -0.02948 -0.02948 2.06888 A5 2.09241 0.01357 0.00000 0.08214 0.08214 2.17456 A6 2.09241 -0.00814 0.00000 -0.05266 -0.05266 2.03975 A7 1.91063 0.00238 0.00000 0.03231 0.03177 1.94240 A8 1.91063 0.00570 0.00000 0.03510 0.03448 1.94511 A9 1.91063 0.00238 0.00000 0.03231 0.03177 1.94240 A10 1.91063 -0.00382 0.00000 -0.03146 -0.03204 1.87860 A11 1.91063 -0.00282 0.00000 -0.03682 -0.03726 1.87338 A12 1.91063 -0.00382 0.00000 -0.03146 -0.03204 1.87859 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04718 -0.00027 0.00000 -0.00276 -0.00282 1.04436 D6 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14157 D7 -1.04722 0.00027 0.00000 0.00275 0.00281 -1.04441 D8 -2.09441 -0.00027 0.00000 -0.00277 -0.00282 -2.09724 D9 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D10 2.09438 0.00027 0.00000 0.00275 0.00281 2.09718 Item Value Threshold Converged? Maximum Force 0.021925 0.000450 NO RMS Force 0.010169 0.000300 NO Maximum Displacement 0.161817 0.001800 NO RMS Displacement 0.051159 0.001200 NO Predicted change in Energy=-5.021649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284076 -0.242162 -0.000001 2 1 0 -1.283826 -1.335310 -0.000004 3 1 0 -2.255106 0.255312 0.000001 4 6 0 -0.146088 0.456862 0.000001 5 1 0 -0.203777 1.549268 0.000003 6 6 0 1.235703 -0.153913 0.000000 7 1 0 1.392778 -0.786194 -0.885848 8 1 0 2.015513 0.617965 -0.000023 9 1 0 1.392795 -0.786157 0.885872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093148 0.000000 3 H 1.091045 1.863722 0.000000 4 C 1.335534 2.122811 2.118627 0.000000 5 H 2.091953 3.080145 2.425340 1.093928 0.000000 6 C 2.521323 2.782754 3.514713 1.510759 2.230006 7 H 2.871627 2.872361 3.895705 2.167493 2.964473 8 H 3.409855 3.834178 4.285990 2.167597 2.406777 9 H 2.871644 2.872393 3.895716 2.167493 2.964458 6 7 8 9 6 C 0.000000 7 H 1.099627 0.000000 8 H 1.097224 1.773175 0.000000 9 H 1.099627 1.771721 1.773174 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281344 -0.227307 -0.000001 2 1 0 -1.289493 -1.320424 -0.000004 3 1 0 -2.248523 0.277613 0.000001 4 6 0 -0.138019 0.462953 0.000001 5 1 0 -0.187312 1.555769 0.000003 6 6 0 1.239038 -0.158422 0.000000 7 1 0 1.391251 -0.791891 -0.885848 8 1 0 2.024757 0.607442 -0.000023 9 1 0 1.391268 -0.791853 0.885872 --------------------------------------------------------------------- Rotational constants (GHZ): 46.0315610 9.2309468 8.0778248 Standard basis: CC-pVDZ (5D, 7F) There are 72 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 70.3805027908 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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= 5888208. 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) = -117.908252854 A.U. after 11 cycles Convg = 0.3035D-08 -V/T = 2.0087 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= 4883431. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 9 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.40D-15 Conv= 1.00D-12. Inverted reduced A of dimension 146 with in-core refinement. Isotropic polarizability for W= 0.000000 33.33 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 0.000411059 0.001407591 -0.000000069 2 1 -0.000352211 -0.001547952 -0.000000020 3 1 -0.001340383 0.000253282 0.000000011 4 6 0.000238797 -0.002295779 -0.000000021 5 1 -0.000131205 0.001834684 0.000000106 6 6 -0.001932675 0.002274781 -0.000000080 7 1 0.000659021 -0.001461049 -0.001710819 8 1 0.001788499 0.000995336 -0.000000088 9 1 0.000659097 -0.001460893 0.001710981 ------------------------------------------------------------------- Cartesian Forces: Max 0.002295779 RMS 0.001206977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002312951 RMS 0.000964903 Search for a local minimum. Step number 2 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.02D+00 RLast= 1.99D-01 DXMaxT set to 4.24D-01 Eigenvalues --- -0.00249 0.02007 0.03170 0.03954 0.05559 Eigenvalues --- 0.05661 0.10264 0.11076 0.11751 0.12328 Eigenvalues --- 0.14221 0.14225 0.17713 0.32287 0.33836 Eigenvalues --- 0.34262 0.34985 0.35507 0.35914 0.36361 Eigenvalues --- 0.638941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.49174028D-03. Quintic linear search produced a step of 0.08787. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.008 Iteration 1 RMS(Cart)= 0.08510939 RMS(Int)= 0.00391874 Iteration 2 RMS(Cart)= 0.00423512 RMS(Int)= 0.00002708 Iteration 3 RMS(Cart)= 0.00000960 RMS(Int)= 0.00002606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06575 0.00155 0.00384 0.00000 0.00385 2.06960 R2 2.06178 0.00131 0.00349 0.00000 0.00349 2.06527 R3 2.52379 0.00103 -0.00327 0.00003 -0.00323 2.52056 R4 2.06722 0.00184 0.00397 0.00001 0.00398 2.07121 R5 2.85492 0.00093 -0.00486 0.00004 -0.00482 2.85010 R6 2.07799 0.00231 0.00492 -0.00135 0.00357 2.08156 R7 2.07345 0.00197 0.00452 0.00001 0.00453 2.07798 R8 2.07799 0.00231 0.00492 0.00138 0.00630 2.08429 A1 2.04448 -0.00051 -0.00421 -0.00001 -0.00422 2.04026 A2 2.12141 0.00022 0.00203 0.00001 0.00203 2.12344 A3 2.11730 0.00028 0.00219 0.00000 0.00218 2.11948 A4 2.06888 -0.00065 -0.00259 -0.00001 -0.00261 2.06627 A5 2.17456 0.00123 0.00722 0.00001 0.00722 2.18177 A6 2.03975 -0.00058 -0.00463 0.00001 -0.00463 2.03512 A7 1.94240 0.00031 0.00279 0.00291 0.00564 1.94804 A8 1.94511 0.00065 0.00303 0.00001 0.00297 1.94808 A9 1.94240 0.00031 0.00279 -0.00290 -0.00015 1.94225 A10 1.87860 -0.00046 -0.00282 0.00500 0.00211 1.88070 A11 1.87338 -0.00044 -0.00327 -0.00002 -0.00333 1.87005 A12 1.87859 -0.00046 -0.00282 -0.00500 -0.00787 1.87073 D1 3.14159 0.00000 0.00000 -0.00609 -0.00609 3.13551 D2 0.00000 0.00000 0.00000 -0.01300 -0.01300 -0.01301 D3 0.00000 0.00000 0.00000 -0.00436 -0.00436 -0.00436 D4 3.14159 0.00000 0.00000 -0.01128 -0.01128 3.13031 D5 1.04436 -0.00007 -0.00025 -0.17230 -0.17257 0.87179 D6 3.14157 0.00000 0.00000 -0.16396 -0.16395 2.97761 D7 -1.04441 0.00007 0.00025 -0.17229 -0.17204 -1.21645 D8 -2.09724 -0.00007 -0.00025 -0.17911 -0.17937 -2.27661 D9 -0.00002 0.00000 0.00000 -0.17077 -0.17076 -0.17079 D10 2.09718 0.00007 0.00025 -0.17910 -0.17885 1.91834 Item Value Threshold Converged? Maximum Force 0.002313 0.000450 NO RMS Force 0.000965 0.000300 NO Maximum Displacement 0.206036 0.001800 NO RMS Displacement 0.085100 0.001200 NO Predicted change in Energy=-2.573505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285333 -0.240659 -0.028165 2 1 0 -1.291035 -1.333033 -0.106356 3 1 0 -2.257388 0.257936 0.002320 4 6 0 -0.146443 0.451530 0.025563 5 1 0 -0.203342 1.543712 0.097625 6 6 0 1.235207 -0.152827 0.003513 7 1 0 1.350973 -0.870568 -0.824002 8 1 0 2.012334 0.616957 -0.109053 9 1 0 1.448945 -0.697377 0.938554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095184 0.000000 3 H 1.092894 1.864626 0.000000 4 C 1.333822 2.124184 2.119931 0.000000 5 H 2.090576 3.082263 2.425162 1.096035 0.000000 6 C 2.522269 2.790495 3.516668 1.508208 2.226326 7 H 2.824934 2.776526 3.869961 2.170705 3.015633 8 H 3.408321 3.835976 4.286237 2.169287 2.410563 9 H 2.935883 3.000564 3.940312 2.167672 2.908555 6 7 8 9 6 C 0.000000 7 H 1.101515 0.000000 8 H 1.099620 1.777999 0.000000 9 H 1.102960 1.773752 1.772670 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282445 -0.225311 0.000776 2 1 0 -1.297712 -1.320369 -0.005643 3 1 0 -2.250100 0.282620 0.008921 4 6 0 -0.137554 0.459008 -0.003108 5 1 0 -0.184952 1.554018 -0.002123 6 6 0 1.238912 -0.157455 -0.000285 7 1 0 1.339670 -0.928754 -0.780209 8 1 0 2.020824 0.596552 -0.171314 9 1 0 1.458792 -0.641522 0.966075 --------------------------------------------------------------------- Rotational constants (GHZ): 46.2494762 9.2151125 8.0729069 Standard basis: CC-pVDZ (5D, 7F) There are 72 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 70.3668192573 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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= 5888208. 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) = -117.908511757 A.U. after 11 cycles Convg = 0.1649D-08 -V/T = 2.0088 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= 4883431. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 8 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.63D-15 Conv= 1.00D-12. Inverted reduced A of dimension 146 with in-core refinement. Isotropic polarizability for W= 0.000000 33.45 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 -0.002285731 -0.000996419 -0.000665481 2 1 -0.000116333 -0.000253125 -0.000039533 3 1 -0.000088351 -0.000058207 -0.000001334 4 6 0.001171955 0.001155342 0.000075052 5 1 -0.000106644 0.000563209 0.000731636 6 6 0.000572769 0.000346290 -0.000152515 7 1 0.000003767 -0.000903958 -0.000262671 8 1 0.000469518 0.000202299 -0.000461707 9 1 0.000379051 -0.000055431 0.000776552 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285731 RMS 0.000691487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002833054 RMS 0.000669672 Search for a local minimum. Step number 3 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.01D+00 RLast= 4.25D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.915 Quintic linear search produced a step of 1.41301. Iteration 1 RMS(Cart)= 0.09907803 RMS(Int)= 0.02108556 Iteration 2 RMS(Cart)= 0.02268956 RMS(Int)= 0.00028886 Iteration 3 RMS(Cart)= 0.00030464 RMS(Int)= 0.00002623 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06960 0.00026 0.00544 0.00000 0.00544 2.07503 R2 2.06527 0.00005 0.00494 0.00000 0.00494 2.07021 R3 2.52056 0.00283 -0.00457 0.00000 -0.00457 2.51599 R4 2.07121 0.00061 0.00563 0.00000 0.00563 2.07683 R5 2.85010 0.00147 -0.00681 0.00000 -0.00681 2.84329 R6 2.08156 0.00079 0.00504 0.00000 0.00504 2.08660 R7 2.07798 0.00052 0.00640 0.00000 0.00640 2.08438 R8 2.08429 0.00076 0.00890 0.00000 0.00890 2.09319 A1 2.04026 -0.00014 -0.00596 0.00000 -0.00596 2.03429 A2 2.12344 0.00010 0.00287 0.00000 0.00287 2.12632 A3 2.11948 0.00005 0.00309 0.00000 0.00309 2.12257 A4 2.06627 -0.00019 -0.00368 0.00000 -0.00371 2.06257 A5 2.18177 0.00024 0.01020 0.00000 0.01017 2.19195 A6 2.03512 -0.00005 -0.00654 0.00000 -0.00656 2.02856 A7 1.94804 0.00005 0.00797 0.00000 0.00792 1.95596 A8 1.94808 0.00024 0.00420 0.00000 0.00415 1.95223 A9 1.94225 0.00005 -0.00022 0.00000 -0.00022 1.94203 A10 1.88070 -0.00010 0.00298 0.00000 0.00288 1.88358 A11 1.87005 -0.00013 -0.00470 0.00000 -0.00470 1.86535 A12 1.87073 -0.00013 -0.01111 0.00000 -0.01111 1.85961 D1 3.13551 -0.00001 -0.00860 0.00000 -0.00859 3.12691 D2 -0.01301 -0.00002 -0.01838 0.00000 -0.01838 -0.03139 D3 -0.00436 0.00000 -0.00616 0.00000 -0.00615 -0.01051 D4 3.13031 -0.00001 -0.01594 0.00000 -0.01594 3.11437 D5 0.87179 -0.00048 -0.24384 0.00000 -0.24388 0.62791 D6 2.97761 -0.00041 -0.23167 0.00000 -0.23164 2.74598 D7 -1.21645 -0.00039 -0.24309 0.00000 -0.24310 -1.45955 D8 -2.27661 -0.00049 -0.25346 0.00000 -0.25349 -2.53010 D9 -0.17079 -0.00042 -0.24129 0.00000 -0.24125 -0.41204 D10 1.91834 -0.00040 -0.25271 0.00000 -0.25271 1.66563 Item Value Threshold Converged? Maximum Force 0.002833 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.286222 0.001800 NO RMS Displacement 0.120283 0.001200 NO Predicted change in Energy=-9.798245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286915 -0.235581 -0.067466 2 1 0 -1.300071 -1.317176 -0.256450 3 1 0 -2.260822 0.260570 0.006528 4 6 0 -0.147431 0.440989 0.060850 5 1 0 -0.204119 1.524614 0.235126 6 6 0 1.234093 -0.152716 0.008498 7 1 0 1.302679 -0.980299 -0.719254 8 1 0 1.994429 0.599706 -0.260515 9 1 0 1.532074 -0.564438 0.992684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098060 0.000000 3 H 1.095507 1.865873 0.000000 4 C 1.331404 2.126124 2.121773 0.000000 5 H 2.088611 3.085212 2.424891 1.099013 0.000000 6 C 2.523513 2.801455 3.519267 1.504605 2.221092 7 H 2.772262 2.664955 3.842533 2.175189 3.075041 8 H 3.391488 3.811586 4.277089 2.171643 2.436129 9 H 3.029647 3.185591 4.004897 2.167933 2.820000 6 7 8 9 6 C 0.000000 7 H 1.104184 0.000000 8 H 1.103004 1.784762 0.000000 9 H 1.107669 1.776596 1.771867 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284142 -0.222307 0.001708 2 1 0 -1.310032 -1.319947 -0.014170 3 1 0 -2.252169 0.290206 0.021431 4 6 0 -0.136859 0.453191 -0.007215 5 1 0 -0.181166 1.551307 -0.004395 6 6 0 1.238521 -0.156828 -0.000597 7 1 0 1.281627 -1.089275 -0.590432 8 1 0 1.996638 0.535346 -0.404044 9 1 0 1.559981 -0.411977 1.028234 --------------------------------------------------------------------- Rotational constants (GHZ): 46.5703829 9.1927215 8.0650812 Standard basis: CC-pVDZ (5D, 7F) There are 72 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 70.3495094732 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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= 5888208. 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) = -117.909411236 A.U. after 11 cycles Convg = 0.1594D-08 -V/T = 2.0089 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= 4883431. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 9 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.33D-15 Conv= 1.00D-12. Inverted reduced A of dimension 147 with in-core refinement. Isotropic polarizability for W= 0.000000 33.70 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 -0.006148491 -0.004273324 -0.002040743 2 1 0.000295071 0.001551855 0.000396336 3 1 0.001629299 -0.000452833 -0.000203830 4 6 0.003277239 0.005098462 0.001082379 5 1 0.000191992 -0.001180239 0.001216925 6 6 0.003258920 -0.002097341 -0.000172965 7 1 -0.000773141 0.000504803 0.001175720 8 1 -0.001198419 -0.000674363 -0.000601457 9 1 -0.000532471 0.001522980 -0.000852366 ------------------------------------------------------------------- Cartesian Forces: Max 0.006148491 RMS 0.002189764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005407094 RMS 0.001278104 Search for a local minimum. Step number 4 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.748 Quintic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.09913685 RMS(Int)= 0.02108480 Iteration 2 RMS(Cart)= 0.02272523 RMS(Int)= 0.00028984 Iteration 3 RMS(Cart)= 0.00030448 RMS(Int)= 0.00003067 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07503 -0.00160 0.00544 0.00000 0.00544 2.08047 R2 2.07021 -0.00167 0.00494 0.00000 0.00494 2.07514 R3 2.51599 0.00541 -0.00457 0.00000 -0.00457 2.51142 R4 2.07683 -0.00098 0.00563 0.00000 0.00563 2.08246 R5 2.84329 0.00100 -0.00681 0.00000 -0.00681 2.83648 R6 2.08660 -0.00120 0.00504 0.00000 0.00504 2.09165 R7 2.08438 -0.00114 0.00640 0.00000 0.00640 2.09077 R8 2.09319 -0.00147 0.00890 0.00000 0.00890 2.10209 A1 2.03429 0.00041 -0.00596 0.00000 -0.00597 2.02833 A2 2.12632 -0.00017 0.00287 0.00000 0.00287 2.12919 A3 2.12257 -0.00025 0.00309 0.00000 0.00308 2.12565 A4 2.06257 0.00070 -0.00371 0.00000 -0.00373 2.05883 A5 2.19195 -0.00103 0.01017 0.00000 0.01015 2.20210 A6 2.02856 0.00032 -0.00656 0.00000 -0.00659 2.02198 A7 1.95596 -0.00053 0.00792 0.00000 0.00786 1.96382 A8 1.95223 -0.00037 0.00415 0.00000 0.00409 1.95632 A9 1.94203 -0.00057 -0.00022 0.00000 -0.00022 1.94181 A10 1.88358 0.00045 0.00288 0.00000 0.00277 1.88636 A11 1.86535 0.00065 -0.00470 0.00000 -0.00471 1.86064 A12 1.85961 0.00049 -0.01111 0.00000 -0.01111 1.84850 D1 3.12691 0.00009 -0.00859 0.00000 -0.00859 3.11832 D2 -0.03139 0.00013 -0.01838 0.00000 -0.01839 -0.04978 D3 -0.01051 0.00011 -0.00615 0.00000 -0.00615 -0.01666 D4 3.11437 0.00014 -0.01594 0.00000 -0.01595 3.09842 D5 0.62791 -0.00079 -0.24388 0.00000 -0.24392 0.38399 D6 2.74598 -0.00085 -0.23164 0.00000 -0.23160 2.51437 D7 -1.45955 -0.00086 -0.24310 0.00000 -0.24311 -1.70265 D8 -2.53010 -0.00075 -0.25349 0.00000 -0.25352 -2.78362 D9 -0.41204 -0.00081 -0.24125 0.00000 -0.24120 -0.65324 D10 1.66563 -0.00082 -0.25271 0.00000 -0.25271 1.41292 Item Value Threshold Converged? Maximum Force 0.005407 0.000450 NO RMS Force 0.001278 0.000300 NO Maximum Displacement 0.280205 0.001800 NO RMS Displacement 0.120375 0.001200 NO Predicted change in Energy=-1.143048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288234 -0.227134 -0.105858 2 1 0 -1.307666 -1.286550 -0.404728 3 1 0 -2.264493 0.261765 0.011457 4 6 0 -0.148967 0.427044 0.094941 5 1 0 -0.206558 1.492383 0.370841 6 6 0 1.232529 -0.154222 0.013675 7 1 0 1.269007 -1.076833 -0.596718 8 1 0 1.962113 0.564040 -0.405733 9 1 0 1.616186 -0.424823 1.022123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100937 0.000000 3 H 1.098119 1.867085 0.000000 4 C 1.328985 2.128064 2.123615 0.000000 5 H 2.086625 3.088108 2.424597 1.101991 0.000000 6 C 2.524649 2.812439 3.521677 1.501001 2.215817 7 H 2.739054 2.592312 3.827185 2.179607 3.116782 8 H 3.358666 3.757144 4.257888 2.173959 2.483550 9 H 3.122032 3.365618 4.068479 2.168204 2.724380 6 7 8 9 6 C 0.000000 7 H 1.106852 0.000000 8 H 1.106389 1.791462 0.000000 9 H 1.112378 1.779409 1.770957 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285968 -0.219162 0.002298 2 1 0 -1.323043 -1.319161 -0.023955 3 1 0 -2.254062 0.298207 0.033758 4 6 0 -0.136142 0.447119 -0.010722 5 1 0 -0.176965 1.548339 -0.005100 6 6 0 1.237912 -0.156931 -0.000580 7 1 0 1.244141 -1.202228 -0.364501 8 1 0 1.952451 0.424310 -0.613514 9 1 0 1.662672 -0.175625 1.027337 --------------------------------------------------------------------- Rotational constants (GHZ): 46.9038540 9.1699788 8.0567680 Standard basis: CC-pVDZ (5D, 7F) There are 72 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 70.3330192320 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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= 5888208. 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) = -117.910433988 A.U. after 10 cycles Convg = 0.3786D-08 -V/T = 2.0091 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= 4883431. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 9 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.64D-15 Conv= 1.00D-12. Inverted reduced A of dimension 147 with in-core refinement. Isotropic polarizability for W= 0.000000 33.99 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 -0.010062953 -0.007335186 -0.003760931 2 1 0.000772106 0.003135129 0.001540272 3 1 0.003314353 -0.000722342 -0.000738076 4 6 0.005611888 0.008332055 0.003164812 5 1 0.000629056 -0.002763915 0.000835844 6 6 0.005811266 -0.004181425 0.000455858 7 1 -0.001435575 0.002519871 0.001584369 8 1 -0.002568017 -0.001303126 -0.000196765 9 1 -0.002072124 0.002318939 -0.002885384 ------------------------------------------------------------------- Cartesian Forces: Max 0.010062953 RMS 0.003860722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007995653 RMS 0.002221083 Search for a local minimum. Step number 5 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00116 0.01942 0.03187 0.03896 0.05414 Eigenvalues --- 0.05621 0.10296 0.11180 0.11717 0.11828 Eigenvalues --- 0.14026 0.14286 0.17688 0.31284 0.32323 Eigenvalues --- 0.32710 0.33516 0.34006 0.34358 0.34908 Eigenvalues --- 0.662821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.33208523D-03. Quintic linear search produced a step of 0.90157. Iteration 1 RMS(Cart)= 0.09637696 RMS(Int)= 0.06317571 Iteration 2 RMS(Cart)= 0.06939106 RMS(Int)= 0.00261486 Iteration 3 RMS(Cart)= 0.00282875 RMS(Int)= 0.00005886 Iteration 4 RMS(Cart)= 0.00000350 RMS(Int)= 0.00005880 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08047 -0.00345 0.00490 -0.01619 -0.01129 2.06918 R2 2.07514 -0.00335 0.00445 -0.01415 -0.00970 2.06545 R3 2.51142 0.00800 -0.00412 0.01698 0.01286 2.52427 R4 2.08246 -0.00250 0.00507 -0.01250 -0.00742 2.07504 R5 2.83648 0.00006 -0.00614 0.00239 -0.00375 2.83273 R6 2.09165 -0.00302 0.00455 -0.01574 -0.01120 2.08045 R7 2.09077 -0.00246 0.00577 -0.00967 -0.00391 2.08686 R8 2.10209 -0.00389 0.00802 -0.02055 -0.01253 2.08956 A1 2.02833 0.00100 -0.00538 0.01933 0.01395 2.04227 A2 2.12919 -0.00051 0.00259 -0.01276 -0.01017 2.11901 A3 2.12565 -0.00049 0.00278 -0.00654 -0.00376 2.12189 A4 2.05883 0.00173 -0.00336 0.01736 0.01396 2.07280 A5 2.20210 -0.00229 0.00915 -0.02275 -0.01363 2.18847 A6 2.02198 0.00056 -0.00594 0.00585 -0.00013 2.02185 A7 1.96382 -0.00136 0.00708 -0.02143 -0.01445 1.94937 A8 1.95632 -0.00092 0.00369 -0.01678 -0.01325 1.94307 A9 1.94181 -0.00123 -0.00020 -0.00916 -0.00941 1.93240 A10 1.88636 0.00092 0.00250 0.00653 0.00885 1.89521 A11 1.86064 0.00168 -0.00424 0.03042 0.02618 1.88682 A12 1.84850 0.00122 -0.01002 0.01509 0.00497 1.85347 D1 3.11832 0.00044 -0.00774 0.02188 0.01412 3.13244 D2 -0.04978 0.00065 -0.01658 0.04391 0.02735 -0.02243 D3 -0.01666 0.00041 -0.00554 0.01635 0.01078 -0.00588 D4 3.09842 0.00062 -0.01438 0.03837 0.02402 3.12244 D5 0.38399 -0.00059 -0.21991 -0.11727 -0.33724 0.04675 D6 2.51437 -0.00107 -0.20881 -0.13702 -0.34578 2.16860 D7 -1.70265 -0.00096 -0.21918 -0.13518 -0.35430 -2.05696 D8 -2.78362 -0.00036 -0.22857 -0.09549 -0.32415 -3.10777 D9 -0.65324 -0.00084 -0.21746 -0.11524 -0.33269 -0.98593 D10 1.41292 -0.00073 -0.22783 -0.11340 -0.34121 1.07171 Item Value Threshold Converged? Maximum Force 0.007996 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.366133 0.001800 NO RMS Displacement 0.163812 0.001200 NO Predicted change in Energy=-1.419729D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283286 -0.214563 -0.159259 2 1 0 -1.278136 -1.227752 -0.574434 3 1 0 -2.257987 0.260107 -0.020441 4 6 0 -0.147953 0.413043 0.159264 5 1 0 -0.203319 1.432055 0.564590 6 6 0 1.229377 -0.163532 0.026712 7 1 0 1.207820 -1.170924 -0.416838 8 1 0 1.876486 0.480743 -0.594322 9 1 0 1.720915 -0.233506 1.014726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094965 0.000000 3 H 1.092988 1.865674 0.000000 4 C 1.335788 2.123166 2.123188 0.000000 5 H 2.098008 3.086613 2.436675 1.098062 0.000000 6 C 2.520053 2.789545 3.513317 1.499015 2.210843 7 H 2.680781 2.491595 3.770517 2.163091 3.119297 8 H 3.264490 3.587616 4.179939 2.161210 2.563915 9 H 3.225496 3.536702 4.140880 2.154648 2.584452 6 7 8 9 6 C 0.000000 7 H 1.100927 0.000000 8 H 1.104320 1.790703 0.000000 9 H 1.105748 1.786447 1.767311 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285237 0.219835 0.000817 2 1 0 1.307077 1.314518 -0.011024 3 1 0 2.248849 -0.295810 0.014409 4 6 0 0.131617 -0.453557 -0.004852 5 1 0 0.160535 -1.551233 -0.001211 6 6 0 -1.234200 0.164150 0.000218 7 1 0 -1.183840 1.263245 -0.038437 8 1 0 -1.838732 -0.190749 -0.853077 9 1 0 -1.789809 -0.122542 0.912240 --------------------------------------------------------------------- Rotational constants (GHZ): 46.5508208 9.2309415 8.0917006 Standard basis: CC-pVDZ (5D, 7F) There are 72 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 70.4389625626 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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= 5888208. 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) = -117.911648587 A.U. after 13 cycles Convg = 0.3781D-08 -V/T = 2.0089 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= 4883431. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 9 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.56D-15 Conv= 1.00D-12. Inverted reduced A of dimension 146 with in-core refinement. Isotropic polarizability for W= 0.000000 33.91 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 -0.000143333 0.000202791 -0.000478504 2 1 -0.000079423 -0.000276180 0.000347320 3 1 0.000000177 0.000151730 -0.000332645 4 6 -0.000636782 0.000511353 0.000641194 5 1 -0.000250336 -0.000158362 0.000219054 6 6 0.000904393 0.000106746 0.000798385 7 1 0.000298763 -0.000127554 -0.000265624 8 1 -0.000097283 -0.000306945 -0.000436722 9 1 0.000003824 -0.000103579 -0.000492460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904393 RMS 0.000386430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001218520 RMS 0.000331203 Search for a local minimum. Step number 6 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 8.56D-01 RLast= 8.34D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00254 0.01953 0.03194 0.03930 0.05476 Eigenvalues --- 0.05624 0.10242 0.11058 0.11928 0.12041 Eigenvalues --- 0.14167 0.14408 0.18112 0.32159 0.32712 Eigenvalues --- 0.33675 0.34316 0.34813 0.35573 0.35978 Eigenvalues --- 0.639941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.56966190D-05. Quintic linear search produced a step of 0.09066. Iteration 1 RMS(Cart)= 0.02184275 RMS(Int)= 0.00027471 Iteration 2 RMS(Cart)= 0.00030348 RMS(Int)= 0.00001155 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06918 0.00013 -0.00102 0.00131 0.00028 2.06947 R2 2.06545 0.00002 -0.00088 0.00098 0.00010 2.06555 R3 2.52427 0.00027 0.00117 -0.00082 0.00034 2.52462 R4 2.07504 -0.00005 -0.00067 0.00045 -0.00023 2.07481 R5 2.83273 0.00122 -0.00034 0.00340 0.00306 2.83578 R6 2.08045 0.00022 -0.00102 0.00179 0.00077 2.08122 R7 2.08686 0.00001 -0.00035 0.00098 0.00063 2.08749 R8 2.08956 -0.00043 -0.00114 -0.00083 -0.00197 2.08759 A1 2.04227 -0.00004 0.00126 -0.00155 -0.00028 2.04199 A2 2.11901 0.00008 -0.00092 0.00165 0.00073 2.11974 A3 2.12189 -0.00004 -0.00034 -0.00010 -0.00044 2.12145 A4 2.07280 -0.00024 0.00127 -0.00247 -0.00123 2.07157 A5 2.18847 -0.00001 -0.00124 0.00084 -0.00042 2.18805 A6 2.02185 0.00026 -0.00001 0.00175 0.00171 2.02356 A7 1.94937 0.00024 -0.00131 0.00138 0.00005 1.94942 A8 1.94307 -0.00009 -0.00120 -0.00239 -0.00361 1.93947 A9 1.93240 0.00043 -0.00085 0.00739 0.00653 1.93893 A10 1.89521 -0.00044 0.00080 -0.00752 -0.00675 1.88845 A11 1.88682 -0.00022 0.00237 -0.00106 0.00130 1.88812 A12 1.85347 0.00004 0.00045 0.00201 0.00245 1.85592 D1 3.13244 0.00028 0.00128 0.00753 0.00882 3.14126 D2 -0.02243 0.00048 0.00248 0.01900 0.02147 -0.00095 D3 -0.00588 0.00022 0.00098 0.00468 0.00566 -0.00022 D4 3.12244 0.00042 0.00218 0.01614 0.01832 3.14076 D5 0.04675 0.00003 -0.03058 -0.01402 -0.04460 0.00215 D6 2.16860 -0.00043 -0.03135 -0.02441 -0.05575 2.11285 D7 -2.05696 -0.00016 -0.03212 -0.01867 -0.05079 -2.10775 D8 -3.10777 0.00022 -0.02939 -0.00289 -0.03228 -3.14005 D9 -0.98593 -0.00024 -0.03016 -0.01327 -0.04342 -1.02935 D10 1.07171 0.00003 -0.03094 -0.00753 -0.03847 1.03324 Item Value Threshold Converged? Maximum Force 0.001219 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.049985 0.001800 NO RMS Displacement 0.021841 0.001200 NO Predicted change in Energy=-3.488573D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283164 -0.211469 -0.166266 2 1 0 -1.277485 -1.222178 -0.587827 3 1 0 -2.257605 0.266137 -0.035492 4 6 0 -0.149501 0.408935 0.172442 5 1 0 -0.207923 1.422267 0.591041 6 6 0 1.230046 -0.164494 0.031291 7 1 0 1.207297 -1.179517 -0.395499 8 1 0 1.859903 0.468984 -0.618512 9 1 0 1.742349 -0.212996 1.008823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095115 0.000000 3 H 1.093044 1.865688 0.000000 4 C 1.335970 2.123885 2.123141 0.000000 5 H 2.097320 3.086548 2.435236 1.097943 0.000000 6 C 2.521401 2.791006 3.514771 1.500632 2.213342 7 H 2.681802 2.492580 3.771614 2.164865 3.121760 8 H 3.247525 3.564292 4.163524 2.160306 2.578308 9 H 3.245700 3.561901 4.161706 2.159960 2.579183 6 7 8 9 6 C 0.000000 7 H 1.101335 0.000000 8 H 1.104653 1.786948 0.000000 9 H 1.104706 1.786774 1.768371 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285495 0.220601 0.000031 2 1 0 1.306809 1.315509 -0.000452 3 1 0 2.249584 -0.294449 0.000619 4 6 0 0.132460 -0.454178 -0.000220 5 1 0 0.163973 -1.551668 -0.000031 6 6 0 -1.235254 0.163280 0.000010 7 1 0 -1.185228 1.263477 -0.001778 8 1 0 -1.816814 -0.157098 -0.882829 9 1 0 -1.814525 -0.153992 0.885538 --------------------------------------------------------------------- Rotational constants (GHZ): 46.5098794 9.2209044 8.0831650 Standard basis: CC-pVDZ (5D, 7F) There are 72 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 70.4108334155 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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= 5887916. 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) = -117.911683683 A.U. after 9 cycles Convg = 0.3371D-08 -V/T = 2.0089 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= 4883431. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 9 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.63D-15 Conv= 1.00D-12. Inverted reduced A of dimension 146 with in-core refinement. Isotropic polarizability for W= 0.000000 33.91 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 -0.000015975 0.000010597 -0.000019835 2 1 -0.000010998 -0.000017652 0.000009710 3 1 0.000001769 0.000009093 -0.000012250 4 6 -0.000075282 0.000086429 0.000050352 5 1 -0.000029925 -0.000009640 0.000004803 6 6 0.000112757 -0.000003607 0.000033512 7 1 0.000034456 -0.000016009 -0.000012678 8 1 -0.000014929 -0.000035495 -0.000019451 9 1 -0.000001874 -0.000023716 -0.000034163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112757 RMS 0.000037147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000151015 RMS 0.000033831 Search for a local minimum. Step number 7 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.01D+00 RLast= 1.15D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00254 0.01949 0.03195 0.03930 0.05493 Eigenvalues --- 0.05604 0.10240 0.11051 0.11902 0.12015 Eigenvalues --- 0.14149 0.14391 0.18086 0.32021 0.32785 Eigenvalues --- 0.33616 0.34265 0.34823 0.35543 0.35967 Eigenvalues --- 0.639311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.02559290D-08. Quintic linear search produced a step of 0.05569. Iteration 1 RMS(Cart)= 0.00105912 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06947 0.00001 0.00002 0.00002 0.00004 2.06950 R2 2.06555 0.00000 0.00001 0.00000 0.00001 2.06556 R3 2.52462 0.00003 0.00002 0.00003 0.00004 2.52466 R4 2.07481 -0.00001 -0.00001 -0.00002 -0.00003 2.07478 R5 2.83578 0.00015 0.00017 0.00028 0.00045 2.83623 R6 2.08122 0.00002 0.00004 0.00002 0.00006 2.08129 R7 2.08749 -0.00002 0.00004 -0.00007 -0.00003 2.08746 R8 2.08759 -0.00003 -0.00011 -0.00002 -0.00013 2.08746 A1 2.04199 -0.00001 -0.00002 -0.00004 -0.00005 2.04194 A2 2.11974 0.00001 0.00004 0.00008 0.00012 2.11986 A3 2.12145 -0.00001 -0.00002 -0.00004 -0.00007 2.12139 A4 2.07157 -0.00003 -0.00007 -0.00010 -0.00017 2.07140 A5 2.18805 -0.00001 -0.00002 -0.00007 -0.00010 2.18796 A6 2.02356 0.00004 0.00010 0.00017 0.00027 2.02383 A7 1.94942 0.00004 0.00000 0.00010 0.00010 1.94952 A8 1.93947 0.00000 -0.00020 0.00004 -0.00016 1.93931 A9 1.93893 0.00003 0.00036 0.00002 0.00038 1.93931 A10 1.88845 -0.00004 -0.00038 -0.00008 -0.00046 1.88800 A11 1.88812 -0.00003 0.00007 -0.00019 -0.00012 1.88800 A12 1.85592 0.00000 0.00014 0.00011 0.00025 1.85617 D1 3.14126 0.00001 0.00049 -0.00016 0.00033 3.14159 D2 -0.00095 0.00002 0.00120 -0.00025 0.00095 0.00000 D3 -0.00022 0.00001 0.00032 -0.00010 0.00022 0.00000 D4 3.14076 0.00002 0.00102 -0.00019 0.00083 3.14159 D5 0.00215 0.00000 -0.00248 0.00036 -0.00212 0.00002 D6 2.11285 -0.00002 -0.00310 0.00035 -0.00275 2.11010 D7 -2.10775 0.00000 -0.00283 0.00053 -0.00230 -2.11005 D8 -3.14005 0.00001 -0.00180 0.00028 -0.00152 -3.14157 D9 -1.02935 -0.00002 -0.00242 0.00027 -0.00215 -1.03150 D10 1.03324 0.00001 -0.00214 0.00045 -0.00170 1.03154 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002338 0.001800 NO RMS Displacement 0.001059 0.001200 YES Predicted change in Energy=-1.245531D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283181 -0.211298 -0.166584 2 1 0 -1.277506 -1.221879 -0.588503 3 1 0 -2.257612 0.266433 -0.036171 4 6 0 -0.149629 0.408826 0.173099 5 1 0 -0.208383 1.421880 0.592278 6 6 0 1.230163 -0.164530 0.031526 7 1 0 1.207459 -1.179934 -0.394447 8 1 0 1.859152 0.468317 -0.619702 9 1 0 1.743454 -0.212146 1.008504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095135 0.000000 3 H 1.093047 1.865677 0.000000 4 C 1.335994 2.123992 2.123126 0.000000 5 H 2.097221 3.086540 2.435025 1.097926 0.000000 6 C 2.521573 2.791205 3.514952 1.500868 2.213720 7 H 2.682063 2.492884 3.771878 2.165169 3.122126 8 H 3.246760 3.563196 4.162813 2.160388 2.579318 9 H 3.246745 3.563172 4.162801 2.160387 2.579332 6 7 8 9 6 C 0.000000 7 H 1.101369 0.000000 8 H 1.104637 1.786666 0.000000 9 H 1.104636 1.786666 1.768466 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285521 0.220707 0.000000 2 1 0 1.306787 1.315636 -0.000002 3 1 0 2.249663 -0.294252 0.000002 4 6 0 0.132576 -0.454272 -0.000001 5 1 0 0.164457 -1.551735 0.000000 6 6 0 -1.235396 0.163190 0.000000 7 1 0 -1.185551 1.263430 -0.000023 8 1 0 -1.815789 -0.155432 -0.884220 9 1 0 -1.815771 -0.155397 0.884246 --------------------------------------------------------------------- Rotational constants (GHZ): 46.5029857 9.2196288 8.0820204 Standard basis: CC-pVDZ (5D, 7F) There are 72 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 70.4069712771 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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) 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= 5887916. SCF Done: E(RB+HF-LYP) = -117.911683804 A.U. after 7 cycles Convg = 0.1641D-08 -V/T = 2.0089 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= 4883431. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 9 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.30D-15 Conv= 1.00D-12. Inverted reduced A of dimension 146 with in-core refinement. Isotropic polarizability for W= 0.000000 33.91 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 -0.000000531 0.000001834 0.000000508 2 1 -0.000002034 0.000001715 0.000000631 3 1 0.000000446 0.000003105 0.000001330 4 6 0.000000222 0.000001337 0.000000746 5 1 0.000001896 0.000000382 0.000000379 6 6 0.000001008 -0.000001382 -0.000000921 7 1 -0.000001134 -0.000001882 -0.000000704 8 1 -0.000000015 -0.000002633 -0.000000887 9 1 0.000000143 -0.000002476 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 RMS 0.000001406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001466 RMS 0.000000374 Search for a local minimum. Step number 8 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 9.66D-01 RLast= 5.45D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00254 0.01948 0.03195 0.03930 0.05494 Eigenvalues --- 0.05602 0.10239 0.11050 0.11899 0.12012 Eigenvalues --- 0.14147 0.14389 0.18082 0.31996 0.32794 Eigenvalues --- 0.33611 0.34260 0.34825 0.35539 0.35966 Eigenvalues --- 0.639221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quintic linear search produced a step of 0.00837. Iteration 1 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06950 0.00000 0.00000 0.00000 0.00000 2.06951 R2 2.06556 0.00000 0.00000 0.00000 0.00000 2.06556 R3 2.52466 0.00000 0.00000 0.00000 0.00000 2.52466 R4 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 R5 2.83623 0.00000 0.00000 0.00000 0.00000 2.83623 R6 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 R7 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 R8 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A1 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 A2 2.11986 0.00000 0.00000 0.00000 0.00000 2.11986 A3 2.12139 0.00000 0.00000 0.00000 0.00000 2.12138 A4 2.07140 0.00000 0.00000 0.00000 0.00000 2.07140 A5 2.18796 0.00000 0.00000 0.00000 0.00000 2.18796 A6 2.02383 0.00000 0.00000 0.00000 0.00000 2.02383 A7 1.94952 0.00000 0.00000 0.00000 0.00000 1.94952 A8 1.93931 0.00000 0.00000 0.00000 0.00000 1.93930 A9 1.93931 0.00000 0.00000 0.00000 0.00000 1.93930 A10 1.88800 0.00000 0.00000 0.00000 0.00000 1.88799 A11 1.88800 0.00000 0.00000 0.00000 0.00000 1.88799 A12 1.85617 0.00000 0.00000 0.00000 0.00000 1.85617 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00001 0.00000 0.00000 3.14159 D5 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 D6 2.11010 0.00000 -0.00002 0.00000 -0.00003 2.11007 D7 -2.11005 0.00000 -0.00002 0.00000 -0.00002 -2.11007 D8 -3.14157 0.00000 -0.00001 -0.00001 -0.00002 -3.14159 D9 -1.03150 0.00000 -0.00002 0.00000 -0.00002 -1.03152 D10 1.03154 0.00000 -0.00001 -0.00001 -0.00002 1.03152 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-1.281302D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0951 -DE/DX = 0.0 ! ! R2 R(1,3) 1.093 -DE/DX = 0.0 ! ! R3 R(1,4) 1.336 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0979 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5009 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1014 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1046 -DE/DX = 0.0 ! ! R8 R(6,9) 1.1046 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.9945 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.4591 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.5464 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.6824 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3606 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.957 -DE/DX = 0.0 ! ! A7 A(4,6,7) 111.699 -DE/DX = 0.0 ! ! A8 A(4,6,8) 111.1141 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.114 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.1742 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1743 -DE/DX = 0.0 ! ! A12 A(8,6,9) 106.3508 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9999 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0003 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9999 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0014 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 120.8996 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -120.8968 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -179.9987 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -59.1006 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 59.103 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283181 -0.211298 -0.166584 2 1 0 -1.277506 -1.221879 -0.588503 3 1 0 -2.257612 0.266433 -0.036171 4 6 0 -0.149629 0.408826 0.173099 5 1 0 -0.208383 1.421880 0.592278 6 6 0 1.230163 -0.164530 0.031526 7 1 0 1.207459 -1.179934 -0.394447 8 1 0 1.859152 0.468317 -0.619702 9 1 0 1.743454 -0.212146 1.008504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095135 0.000000 3 H 1.093047 1.865677 0.000000 4 C 1.335994 2.123992 2.123126 0.000000 5 H 2.097221 3.086540 2.435025 1.097926 0.000000 6 C 2.521573 2.791205 3.514952 1.500868 2.213720 7 H 2.682063 2.492884 3.771878 2.165169 3.122126 8 H 3.246760 3.563196 4.162813 2.160388 2.579318 9 H 3.246745 3.563172 4.162801 2.160387 2.579332 6 7 8 9 6 C 0.000000 7 H 1.101369 0.000000 8 H 1.104637 1.786666 0.000000 9 H 1.104636 1.786666 1.768466 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285521 0.220707 0.000000 2 1 0 1.306787 1.315636 -0.000002 3 1 0 2.249663 -0.294252 0.000002 4 6 0 0.132576 -0.454272 -0.000001 5 1 0 0.164457 -1.551735 0.000000 6 6 0 -1.235396 0.163190 0.000000 7 1 0 -1.185551 1.263430 -0.000023 8 1 0 -1.815789 -0.155432 -0.884220 9 1 0 -1.815771 -0.155397 0.884246 --------------------------------------------------------------------- Rotational constants (GHZ): 46.5029857 9.2196288 8.0820204 ********************************************************************** 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 -- -10.19134 -10.18693 -10.17806 -0.78405 -0.68307 Alpha occ. eigenvalues -- -0.55046 -0.46291 -0.41846 -0.40951 -0.36978 Alpha occ. eigenvalues -- -0.34379 -0.25563 Alpha virt. eigenvalues -- 0.01780 0.07160 0.09553 0.10727 0.13665 Alpha virt. eigenvalues -- 0.14602 0.15703 0.25015 0.34791 0.40149 Alpha virt. eigenvalues -- 0.42592 0.44000 0.49341 0.52470 0.54170 Alpha virt. eigenvalues -- 0.57697 0.58569 0.63426 0.64480 0.65359 Alpha virt. eigenvalues -- 0.66868 0.68625 0.73799 0.80727 0.89009 Alpha virt. eigenvalues -- 0.98021 1.02065 1.04557 1.07112 1.17675 Alpha virt. eigenvalues -- 1.19659 1.34028 1.41297 1.41637 1.48525 Alpha virt. eigenvalues -- 1.54156 1.56691 1.60783 1.62037 1.63328 Alpha virt. eigenvalues -- 1.66575 1.69356 1.70574 1.78811 1.78849 Alpha virt. eigenvalues -- 1.88725 1.93166 2.00867 2.06922 2.09650 Alpha virt. eigenvalues -- 2.18884 2.23160 2.25604 2.30019 2.39679 Alpha virt. eigenvalues -- 2.46501 2.47602 2.56203 2.72423 2.97766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.601927 0.370875 0.367075 0.744235 -0.035565 -0.050340 2 H 0.370875 0.693206 -0.058559 -0.009425 0.011579 -0.022156 3 H 0.367075 -0.058559 0.689132 -0.000115 -0.019275 0.009302 4 C 0.744235 -0.009425 -0.000115 4.611798 0.381549 0.441041 5 H -0.035565 0.011579 -0.019275 0.381549 0.733188 -0.058934 6 C -0.050340 -0.022156 0.009302 0.441041 -0.058934 4.526365 7 H -0.014960 0.009096 -0.000132 -0.013384 0.008599 0.379702 8 H 0.001114 0.000178 -0.000338 -0.016302 -0.003341 0.377045 9 H 0.001113 0.000178 -0.000338 -0.016302 -0.003340 0.377045 7 8 9 1 C -0.014960 0.001114 0.001113 2 H 0.009096 0.000178 0.000178 3 H -0.000132 -0.000338 -0.000338 4 C -0.013384 -0.016302 -0.016302 5 H 0.008599 -0.003341 -0.003340 6 C 0.379702 0.377045 0.377045 7 H 0.671863 -0.029129 -0.029129 8 H -0.029129 0.668457 -0.030860 9 H -0.029129 -0.030860 0.668456 Mulliken atomic charges: 1 1 C 0.014526 2 H 0.005028 3 H 0.013248 4 C -0.123095 5 H -0.014459 6 C 0.020929 7 H 0.017474 8 H 0.033175 9 H 0.033176 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.032801 2 H 0.000000 3 H 0.000000 4 C -0.137554 5 H 0.000000 6 C 0.104753 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.111232 2 H 0.017036 3 H 0.020608 4 C 0.087091 5 H -0.009352 6 C 0.054630 7 H -0.017274 8 H -0.020753 9 H -0.020753 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.073588 2 H 0.000000 3 H 0.000000 4 C 0.077739 5 H 0.000000 6 C -0.004151 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 198.3239 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3969 Y= -0.0869 Z= 0.0000 Tot= 0.4063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.1946 YY= -19.0556 ZZ= -21.4971 XY= 0.1397 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7211 YY= 0.8602 ZZ= -1.5813 XY= 0.1397 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3185 YYY= 0.1709 ZZZ= 0.0000 XYY= 0.3988 XXY= -0.8002 XXZ= 0.0000 XZZ= -2.2452 YZZ= -0.1872 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -184.4473 YYYY= -52.8397 ZZZZ= -30.0996 XXXY= -0.7503 XXXZ= 0.0000 YYYX= 0.1129 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -40.6790 XXZZ= -36.8088 YYZZ= -15.1360 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5287 N-N= 7.040697127711D+01 E-N=-4.130872099772D+02 KE= 1.168679420618D+02 Exact polarizability: 46.356 3.999 34.152 0.000 0.000 21.224 Approx polarizability: 63.437 10.144 47.784 0.000 0.000 29.303 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -14.4373 -13.6761 -0.0011 -0.0010 0.0005 22.0512 Low frequencies --- 212.2326 422.5238 588.8254 Diagonal vibrational polarizability: 0.5858544 0.3345734 2.4876574 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 -- 212.2198 422.5232 588.8243 Red. masses -- 1.1625 1.9396 1.1911 Frc consts -- 0.0308 0.2040 0.2433 IR Inten -- 0.5648 1.0415 9.7357 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 -0.15 0.06 0.00 0.00 0.00 0.03 2 1 0.00 0.00 0.23 -0.55 0.07 0.00 0.00 0.00 -0.43 3 1 0.00 0.00 0.05 0.03 0.41 0.00 0.00 0.00 0.65 4 6 0.00 0.00 -0.10 0.01 -0.19 0.00 0.00 0.00 -0.13 5 1 0.00 0.00 -0.24 0.04 -0.19 0.00 0.00 0.00 0.36 6 6 0.00 0.00 0.01 0.14 0.06 0.00 0.00 0.00 0.01 7 1 0.00 0.00 -0.47 0.51 0.04 0.00 0.00 0.00 0.23 8 1 -0.27 -0.39 0.33 0.03 0.27 -0.01 -0.25 0.16 0.12 9 1 0.27 0.39 0.33 0.03 0.27 0.01 0.25 -0.16 0.12 4 5 6 A A A Frequencies -- 930.9846 933.5936 937.4338 Red. masses -- 2.3262 1.3343 1.1606 Frc consts -- 1.1879 0.6852 0.6009 IR Inten -- 2.4231 32.3045 4.8255 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.03 0.00 0.00 0.00 0.17 -0.01 0.06 0.00 2 1 -0.30 -0.01 0.00 0.00 0.00 -0.69 0.43 0.05 0.00 3 1 0.46 0.48 0.00 0.00 0.00 -0.70 -0.19 -0.29 0.00 4 6 0.11 -0.10 0.00 0.00 0.00 -0.04 0.01 -0.01 0.00 5 1 0.09 -0.11 0.00 0.00 0.00 0.00 0.41 0.00 0.00 6 6 -0.25 0.06 0.00 0.00 0.00 -0.01 -0.06 -0.07 0.00 7 1 -0.11 0.06 0.00 0.00 0.00 0.02 0.49 -0.09 0.00 8 1 -0.32 0.23 -0.01 -0.04 0.02 0.01 -0.19 0.30 -0.05 9 1 -0.32 0.23 0.01 0.04 -0.02 0.01 -0.19 0.30 0.05 7 8 9 A A A Frequencies -- 1023.4087 1058.4669 1182.2465 Red. masses -- 1.0530 1.5495 1.8201 Frc consts -- 0.6498 1.0228 1.4988 IR Inten -- 8.7551 1.3134 0.4349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.07 -0.07 0.00 2 1 0.00 0.00 0.48 0.00 0.00 -0.06 -0.36 -0.05 0.00 3 1 0.00 0.00 -0.39 0.00 0.00 -0.02 0.25 0.28 0.00 4 6 0.00 0.00 -0.03 0.00 0.00 0.16 -0.09 0.18 0.00 5 1 0.00 0.00 0.69 0.00 0.00 -0.46 -0.38 0.17 0.00 6 6 0.00 0.00 -0.06 0.00 0.00 -0.15 0.02 -0.15 0.00 7 1 0.00 0.00 0.09 0.00 0.00 0.32 0.59 -0.17 0.00 8 1 -0.22 0.09 0.06 -0.52 0.13 0.16 0.00 0.19 -0.10 9 1 0.22 -0.09 0.06 0.52 -0.13 0.16 0.00 0.19 0.10 10 11 12 A A A Frequencies -- 1314.7567 1387.4318 1427.2396 Red. masses -- 1.2298 1.2141 1.1968 Frc consts -- 1.2525 1.3769 1.4364 IR Inten -- 0.2893 0.5809 0.5618 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 2 1 0.44 0.10 0.00 -0.26 -0.01 0.00 0.49 -0.03 0.00 3 1 0.02 0.05 0.00 -0.12 -0.21 0.00 0.30 0.53 0.00 4 6 0.01 -0.08 0.00 0.03 0.03 0.00 -0.10 0.00 0.00 5 1 -0.86 -0.11 0.00 -0.06 0.03 0.00 0.25 0.02 0.00 6 6 0.01 -0.03 0.00 0.12 -0.06 0.00 0.07 0.01 0.00 7 1 0.02 -0.03 0.00 -0.49 -0.02 0.00 0.02 0.00 0.00 8 1 -0.07 0.04 0.02 -0.42 0.31 0.20 -0.26 -0.13 0.26 9 1 -0.07 0.04 -0.02 -0.42 0.31 -0.20 -0.26 -0.13 -0.26 13 14 15 A A A Frequencies -- 1449.0873 1463.9852 1722.0041 Red. masses -- 1.0427 1.0667 4.9126 Frc consts -- 1.2900 1.3470 8.5829 IR Inten -- 6.1937 11.8309 12.7865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.02 0.00 0.34 0.18 0.00 2 1 0.00 0.00 0.01 -0.28 0.03 0.00 -0.39 0.25 0.00 3 1 0.00 0.00 0.00 -0.13 -0.27 0.00 0.08 -0.40 0.00 4 6 0.00 0.00 -0.02 0.03 0.01 0.00 -0.42 -0.16 0.00 5 1 0.00 0.00 0.05 -0.11 0.00 0.00 0.37 -0.19 0.00 6 6 0.00 0.00 -0.05 -0.01 0.05 0.00 0.07 0.00 0.00 7 1 0.00 0.00 0.71 0.46 0.01 0.00 -0.18 0.01 0.00 8 1 0.14 -0.47 0.05 -0.27 -0.37 0.30 0.15 0.00 -0.06 9 1 -0.14 0.47 0.05 -0.27 -0.37 -0.30 0.15 0.00 0.06 16 17 18 A A A Frequencies -- 3015.3033 3067.5525 3104.0325 Red. masses -- 1.0374 1.0992 1.0979 Frc consts -- 5.5573 6.0943 6.2324 IR Inten -- 25.9910 21.3968 6.9343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.06 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 5 1 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.35 0.00 6 6 -0.05 0.01 0.00 0.00 0.00 0.09 0.03 0.08 0.00 7 1 -0.03 -0.45 0.00 0.00 0.00 0.02 -0.04 -0.83 0.00 8 1 0.32 0.18 0.51 -0.37 -0.21 -0.56 -0.14 -0.07 -0.24 9 1 0.32 0.18 -0.51 0.37 0.21 -0.56 -0.14 -0.07 0.24 19 20 21 A A A Frequencies -- 3126.7600 3135.5284 3223.9330 Red. masses -- 1.0672 1.0858 1.1153 Frc consts -- 6.1470 6.2893 6.8297 IR Inten -- 29.8119 7.5327 18.7066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 -0.03 -0.04 0.00 -0.06 0.08 0.00 2 1 0.00 0.54 0.00 0.01 0.59 0.00 -0.02 -0.60 0.00 3 1 0.45 -0.25 0.00 0.30 -0.17 0.00 0.69 -0.37 0.00 4 6 0.00 -0.05 0.00 0.01 0.06 0.00 0.00 0.01 0.00 5 1 -0.02 0.60 0.00 0.02 -0.70 0.00 0.00 -0.12 0.00 6 6 -0.01 -0.03 0.00 0.01 0.02 0.00 0.00 0.00 0.00 7 1 0.01 0.26 0.00 -0.01 -0.17 0.00 0.00 -0.02 0.00 8 1 0.05 0.02 0.08 -0.05 -0.02 -0.07 0.00 0.00 0.00 9 1 0.05 0.02 -0.08 -0.05 -0.02 0.07 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 -- 38.80915 195.74988 223.30322 X 0.99999 -0.00321 0.00000 Y 0.00321 0.99999 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.23179 0.44247 0.38788 Rotational constants (GHZ): 46.50299 9.21963 8.08202 Zero-point vibrational energy 207715.5 (Joules/Mol) 49.64519 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 305.34 607.92 847.19 1339.48 1343.23 (Kelvin) 1348.76 1472.46 1522.90 1700.99 1891.64 1996.20 2053.48 2084.91 2106.35 2477.58 4338.34 4413.52 4466.01 4498.70 4511.32 4638.51 Zero-point correction= 0.079115 (Hartree/Particle) Thermal correction to Energy= 0.083205 Thermal correction to Enthalpy= 0.084150 Thermal correction to Gibbs Free Energy= 0.054107 Sum of electronic and zero-point Energies= -117.832569 Sum of electronic and thermal Energies= -117.828478 Sum of electronic and thermal Enthalpies= -117.827534 Sum of electronic and thermal Free Energies= -117.857577 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.212 13.070 63.231 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 22.055 Vibrational 50.435 7.108 4.040 Vibration 1 0.643 1.822 2.024 Vibration 2 0.785 1.421 0.883 Vibration 3 0.946 1.056 0.469 Q Log10(Q) Ln(Q) Total Bot 0.129629D-24 -24.887297 -57.305120 Total V=0 0.318301D+12 11.502838 26.486263 Vib (Bot) 0.820416D-36 -36.085966 -83.091007 Vib (Bot) 1 0.935063D+00 -0.029159 -0.067142 Vib (Bot) 2 0.414771D+00 -0.382192 -0.880029 Vib (Bot) 3 0.256500D+00 -0.590913 -1.360627 Vib (V=0) 0.201451D+01 0.304169 0.700376 Vib (V=0) 1 0.156035D+01 0.193222 0.444910 Vib (V=0) 2 0.114964D+01 0.060563 0.139451 Vib (V=0) 3 0.106195D+01 0.026106 0.060111 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.147439D+05 4.168612 9.598583 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z 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ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 23 minutes 43.2 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 4 12:16:26 2009.