Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2389292.cx1/Gau-1371.inp -scrdir=/tmp/pbs.2389292.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 1372. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 3-Mar-2009 ****************************************** %chk=/work/alasoro/3march/aurelie_opt_tsberny_calcall_dftuccpvdz_triplet %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------- # opt=(calcall,ts) ub3lyp/cc-pvdz geom=connectivity --------------------------------------------------- 1/5=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; 4/7=2/1; 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; 1/5=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=5,7=2,16=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; 1/5=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; ------------------------------------------------- TS berny opt + calcall DFT u B3LYP ccpvdz triplet ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C -3.22416 -0.13403 -0.07092 H -3.44417 -1.18077 -0.09963 H -3.18902 0.43039 -0.97926 C -2.95809 0.56016 1.27775 H -3.26813 1.58262 1.2199 H -3.50869 0.06361 2.04923 C -1.45335 0.49743 1.59934 H -0.99698 1.27367 2.17733 H -0.86421 -0.32239 1.24478 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) 1.54 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.54 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(1,4,7) 109.4712 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 109.4712 calculate D2E/DX2 analytically ! ! A8 A(5,4,7) 109.4712 calculate D2E/DX2 analytically ! ! A9 A(6,4,7) 109.4712 calculate D2E/DX2 analytically ! ! A10 A(4,7,8) 120.0 calculate D2E/DX2 analytically ! ! A11 A(4,7,9) 120.0 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -150.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -30.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 90.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 30.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 150.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -90.0 calculate D2E/DX2 analytically ! ! D7 D(1,4,7,8) 150.0 calculate D2E/DX2 analytically ! ! D8 D(1,4,7,9) -30.0 calculate D2E/DX2 analytically ! ! D9 D(5,4,7,8) 30.0 calculate D2E/DX2 analytically ! ! D10 D(5,4,7,9) -150.0 calculate D2E/DX2 analytically ! ! D11 D(6,4,7,8) -90.0 calculate D2E/DX2 analytically ! ! D12 D(6,4,7,9) 90.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 42 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.224160 -0.134030 -0.070916 2 1 0 -3.444170 -1.180773 -0.099629 3 1 0 -3.189017 0.430388 -0.979265 4 6 0 -2.958088 0.560159 1.277753 5 1 0 -3.268125 1.582622 1.219901 6 1 0 -3.508686 0.063605 2.049230 7 6 0 -1.453346 0.497432 1.599336 8 1 0 -0.996975 1.273675 2.177326 9 1 0 -0.864213 -0.322395 1.244783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.540000 2.272510 2.272510 0.000000 5 H 2.148263 3.067328 2.483995 1.070000 0.000000 6 H 2.148263 2.483995 3.067328 1.070000 1.747303 7 C 2.514809 3.109057 3.109057 1.540000 2.148263 8 H 3.463607 4.146999 3.934495 2.272510 2.483995 9 H 2.708485 3.033222 3.304207 2.272510 3.067328 6 7 8 9 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.790944 1.070000 0.000000 9 H 2.790944 1.070000 1.853294 0.000000 Stoichiometry C3H6(3) 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 -1.264891 -0.257246 -0.052711 2 1 0 -1.725132 -0.664720 0.823098 3 1 0 -1.694798 -0.437053 -1.015909 4 6 0 0.016256 0.588002 0.073062 5 1 0 0.047498 1.308145 -0.717708 6 1 0 0.018898 1.093498 1.016124 7 6 0 1.248635 -0.330756 -0.020351 8 1 0 2.165408 0.043432 -0.425828 9 1 0 1.188126 -1.343302 0.320222 --------------------------------------------------------------------- Rotational constants (GHZ): 33.0139671 9.4259762 8.2015300 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 13 alpha electrons 11 beta electrons nuclear repulsion energy 68.7585706324 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 3-A. of initial guess= 2.0000 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 and R2 integrals in memory in canonical form, NReq= 9950577. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB+HF-LYP) = -117.796485512 A.U. after 13 cycles Convg = 0.7142D-08 -V/T = 2.0074 S**2 = 2.0082 Annihilation of the first spin contaminant: S**2 before annihilation 2.0082, after 2.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 13 NBE= 11 NFC= 0 NFV= 0 NROrb= 72 NOA= 13 NOB= 11 NVA= 59 NVB= 61 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= 8946113. 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. 27 vectors were produced by pass 5. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.62D-15 Conv= 1.00D-12. Inverted reduced A of dimension 176 with in-core refinement. Isotropic polarizability for W= 0.000000 30.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 3-A. Alpha occ. eigenvalues -- -10.19318 -10.19011 -10.18991 -0.78057 -0.66650 Alpha occ. eigenvalues -- -0.58848 -0.46751 -0.43719 -0.39305 -0.38154 Alpha occ. eigenvalues -- -0.35838 -0.21747 -0.19614 Alpha virt. eigenvalues -- 0.07480 0.10260 0.11184 0.11296 0.14950 Alpha virt. eigenvalues -- 0.17753 0.22184 0.23833 0.41458 0.43586 Alpha virt. eigenvalues -- 0.45383 0.46999 0.48560 0.50513 0.51675 Alpha virt. eigenvalues -- 0.59887 0.61651 0.65442 0.66958 0.67711 Alpha virt. eigenvalues -- 0.67823 0.68722 0.77299 0.84082 0.92791 Alpha virt. eigenvalues -- 0.97028 0.98925 1.11064 1.15857 1.24310 Alpha virt. eigenvalues -- 1.33011 1.43743 1.45253 1.46417 1.47909 Alpha virt. eigenvalues -- 1.50355 1.56205 1.61563 1.63835 1.67192 Alpha virt. eigenvalues -- 1.69390 1.72187 1.73546 1.76440 1.84032 Alpha virt. eigenvalues -- 1.86396 1.97412 2.00772 2.07444 2.19167 Alpha virt. eigenvalues -- 2.20776 2.22030 2.24865 2.46370 2.50022 Alpha virt. eigenvalues -- 2.57923 2.62691 2.67273 2.75856 Beta occ. eigenvalues -- -10.19472 -10.17562 -10.17440 -0.75929 -0.62503 Beta occ. eigenvalues -- -0.56592 -0.45774 -0.42383 -0.37714 -0.36877 Beta occ. eigenvalues -- -0.34961 Beta virt. eigenvalues -- -0.05963 -0.03153 0.07956 0.11218 0.11795 Beta virt. eigenvalues -- 0.12047 0.15547 0.18080 0.23297 0.24648 Beta virt. eigenvalues -- 0.42273 0.44415 0.46598 0.49491 0.51603 Beta virt. eigenvalues -- 0.54923 0.57250 0.61966 0.63261 0.65824 Beta virt. eigenvalues -- 0.67887 0.68672 0.68922 0.69750 0.79065 Beta virt. eigenvalues -- 0.86498 0.96077 1.00628 1.02328 1.12078 Beta virt. eigenvalues -- 1.17023 1.25809 1.36036 1.45388 1.46127 Beta virt. eigenvalues -- 1.47659 1.48603 1.51278 1.57720 1.63504 Beta virt. eigenvalues -- 1.65495 1.68530 1.70587 1.75170 1.75660 Beta virt. eigenvalues -- 1.78402 1.86501 1.88712 1.99540 2.02335 Beta virt. eigenvalues -- 2.08355 2.20103 2.21403 2.22701 2.25707 Beta virt. eigenvalues -- 2.47090 2.50523 2.58676 2.63462 2.68151 Beta virt. eigenvalues -- 2.76690 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.973771 0.390004 0.394108 0.438766 -0.024975 -0.022814 2 H 0.390004 0.656406 -0.046169 -0.023626 0.007764 -0.011873 3 H 0.394108 -0.046169 0.654438 -0.025913 -0.013032 0.007901 4 C 0.438766 -0.023626 -0.025913 4.477527 0.375481 0.377500 5 H -0.024975 0.007764 -0.013032 0.375481 0.710189 -0.044015 6 H -0.022814 -0.011873 0.007901 0.377500 -0.044015 0.696190 7 C -0.078607 0.000627 0.002935 0.427568 -0.026268 -0.034417 8 H 0.006810 -0.000333 -0.000034 -0.020658 -0.009745 0.003484 9 H -0.001412 0.002908 -0.000534 -0.032352 0.007934 0.000182 7 8 9 1 C -0.078607 0.006810 -0.001412 2 H 0.000627 -0.000333 0.002908 3 H 0.002935 -0.000034 -0.000534 4 C 0.427568 -0.020658 -0.032352 5 H -0.026268 -0.009745 0.007934 6 H -0.034417 0.003484 0.000182 7 C 4.997127 0.380987 0.392801 8 H 0.380987 0.666012 -0.043136 9 H 0.392801 -0.043136 0.652649 Mulliken atomic charges: 1 1 C -0.075651 2 H 0.024293 3 H 0.026301 4 C 0.005707 5 H 0.016668 6 H 0.027862 7 C -0.062753 8 H 0.016612 9 H 0.020961 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.025057 2 H 0.000000 3 H 0.000000 4 C 0.050236 5 H 0.000000 6 H 0.000000 7 C -0.025179 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.151679 0.007003 0.003537 -0.024825 -0.000362 -0.013489 2 H 0.007003 -0.051251 0.004034 -0.000465 -0.000321 0.000674 3 H 0.003537 0.004034 -0.048072 -0.001279 -0.000529 0.000704 4 C -0.024825 -0.000465 -0.001279 -0.098197 0.008257 0.016025 5 H -0.000362 -0.000321 -0.000529 0.008257 0.036621 -0.007727 6 H -0.013489 0.000674 0.000704 0.016025 -0.007727 0.086748 7 C -0.056499 0.000352 0.003474 -0.011275 -0.017811 -0.032339 8 H 0.003333 0.000014 -0.000026 -0.002508 0.002490 0.000631 9 H 0.008470 -0.000144 0.000020 -0.000728 0.000224 0.000212 7 8 9 1 C -0.056499 0.003333 0.008470 2 H 0.000352 0.000014 -0.000144 3 H 0.003474 -0.000026 0.000020 4 C -0.011275 -0.002508 -0.000728 5 H -0.017811 0.002490 0.000224 6 H -0.032339 0.000631 0.000212 7 C 1.227425 -0.005734 -0.000594 8 H -0.005734 -0.032848 0.006399 9 H -0.000594 0.006399 -0.050505 Mulliken atomic spin densities: 1 1 C 1.078848 2 H -0.040105 3 H -0.038136 4 C -0.114995 5 H 0.020843 6 H 0.051440 7 C 1.107000 8 H -0.028248 9 H -0.036647 Sum of Mulliken spin densities= 2.00000 APT atomic charges: 1 1 C -0.044923 2 H 0.015078 3 H 0.017617 4 C 0.075937 5 H -0.026844 6 H -0.016794 7 C -0.043937 8 H 0.002164 9 H 0.021703 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012228 2 H 0.000000 3 H 0.000000 4 C 0.032299 5 H 0.000000 6 H 0.000000 7 C -0.020070 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 198.6956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= 0.2450 Z= 0.0402 Tot= 0.2483 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7663 YY= -20.2057 ZZ= -19.8682 XY= 0.5454 XZ= -0.2773 YZ= -0.4776 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4862 YY= 0.0744 ZZ= 0.4119 XY= 0.5454 XZ= -0.2773 YZ= -0.4776 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4832 YYY= 0.6509 ZZZ= 0.1372 XYY= 0.7843 XXY= -0.6163 XXZ= -1.2249 XZZ= -1.9008 YZZ= 0.7262 YYZ= 0.5515 XYZ= -0.2628 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -179.2260 YYYY= -61.8050 ZZZZ= -36.2786 XXXY= 3.9624 XXXZ= -2.9557 YYYX= -1.0714 YYYZ= -1.4106 ZZZX= 0.2318 ZZZY= -0.0912 XXYY= -40.6189 XXZZ= -34.9524 YYZZ= -15.8726 XXYZ= -0.9753 YYXZ= 0.1360 ZZXY= 1.4132 N-N= 6.875857063241D+01 E-N=-4.097515422108D+02 KE= 1.169267700896D+02 Exact polarizability: 37.044 1.221 29.192 -0.956 -1.377 26.677 Approx polarizability: 44.141 1.492 37.978 -1.274 -1.706 35.631 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.14471 81.33876 29.02369 27.13169 2 H(1) -0.01331 -29.74580 -10.61404 -9.92213 3 H(1) -0.01325 -29.61708 -10.56811 -9.87920 4 C(13) -0.04909 -27.59388 -9.84618 -9.20433 5 H(1) 0.01117 24.96768 8.90909 8.32832 6 H(1) 0.02765 61.80532 22.05368 20.61604 7 C(13) 0.20253 113.84161 40.62151 37.97347 8 H(1) -0.00972 -21.71255 -7.74758 -7.24253 9 H(1) -0.01359 -30.37078 -10.83705 -10.13060 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.008496 0.537498 -0.545994 2 Atom -0.018006 -0.007476 0.025483 3 Atom -0.019917 -0.026984 0.046901 4 Atom 0.004964 0.000463 -0.005427 5 Atom 0.002610 0.011857 -0.014468 6 Atom 0.004589 0.002146 -0.006735 7 Atom -0.361866 -0.431597 0.793464 8 Atom 0.050794 -0.053917 0.003122 9 Atom -0.060831 0.066912 -0.006082 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.757124 -0.090163 0.126950 2 Atom -0.008726 -0.060609 -0.043703 3 Atom -0.024757 0.054862 0.029079 4 Atom -0.009767 0.003611 0.014022 5 Atom 0.000598 -0.001448 -0.010175 6 Atom -0.001878 0.003647 0.015474 7 Atom 0.111882 0.426684 0.437939 8 Atom 0.056722 -0.031891 -0.001399 9 Atom 0.006939 0.020133 -0.031302 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5608 -75.256 -26.853 -25.103 0.0557 -0.0767 0.9955 1 C(13) Bbb -0.5290 -70.987 -25.330 -23.679 0.8154 0.5790 -0.0010 Bcc 1.0898 146.243 52.183 48.781 -0.5763 0.8117 0.0948 Baa -0.0772 -41.164 -14.688 -13.731 0.6698 0.4529 0.5884 2 H(1) Bbb -0.0028 -1.481 -0.529 -0.494 -0.5763 0.8168 0.0272 Bcc 0.0799 42.646 15.217 14.225 -0.4683 -0.3573 0.8081 Baa -0.0770 -41.083 -14.660 -13.704 0.6776 0.5904 -0.4386 3 H(1) Bbb -0.0025 -1.353 -0.483 -0.451 -0.5798 0.7957 0.1754 Bcc 0.0795 42.436 15.142 14.155 0.4525 0.1354 0.8814 Baa -0.0201 -2.701 -0.964 -0.901 -0.3465 -0.6348 0.6907 4 C(13) Bbb 0.0047 0.635 0.227 0.212 0.7604 0.2411 0.6030 Bcc 0.0154 2.066 0.737 0.689 -0.5493 0.7342 0.3992 Baa -0.0180 -9.609 -3.429 -3.205 0.0571 0.3209 0.9454 5 H(1) Bbb 0.0026 1.384 0.494 0.462 0.9951 -0.0949 -0.0279 Bcc 0.0154 8.225 2.935 2.744 0.0807 0.9423 -0.3248 Baa -0.0191 -10.182 -3.633 -3.396 -0.1684 -0.5903 0.7894 6 H(1) Bbb 0.0052 2.788 0.995 0.930 0.9825 -0.1648 0.0864 Bcc 0.0139 7.395 2.639 2.467 0.0791 0.7902 0.6077 Baa -0.5784 -77.622 -27.698 -25.892 0.2592 0.8938 -0.3659 7 C(13) Bbb -0.4910 -65.893 -23.512 -21.980 0.9199 -0.3439 -0.1883 Bcc 1.0695 143.516 51.210 47.872 0.2942 0.2878 0.9114 Baa -0.0805 -42.926 -15.317 -14.319 -0.4222 0.8947 -0.1461 8 H(1) Bbb -0.0059 -3.163 -1.129 -1.055 0.2518 0.2706 0.9292 Bcc 0.0864 46.089 16.446 15.374 0.8708 0.3555 -0.3395 Baa -0.0696 -37.117 -13.244 -12.381 0.9252 -0.1289 -0.3570 9 H(1) Bbb -0.0089 -4.766 -1.701 -1.590 0.3795 0.3231 0.8669 Bcc 0.0785 41.883 14.945 13.971 -0.0036 0.9376 -0.3478 --------------------------------------------------------------------------------- ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001494615 0.015791558 0.033865221 2 1 -0.002712668 -0.015929247 -0.001780143 3 1 0.001083266 0.007480503 -0.014061401 4 6 0.038398435 -0.022461626 -0.041521967 5 1 -0.007349126 0.021766917 0.002329137 6 1 -0.014251884 -0.010699433 0.018912972 7 6 -0.030604369 0.005666212 -0.004041591 8 1 0.007824702 0.010820227 0.010702611 9 1 0.009106259 -0.012435112 -0.004404838 ------------------------------------------------------------------- Cartesian Forces: Max 0.041521967 RMS 0.017600531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025936031 RMS 0.009683406 Search for a saddle point. Step number 1 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00037 0.00017 0.00530 0.00614 0.04859 Eigenvalues --- 0.04970 0.06888 0.09308 0.09491 0.09663 Eigenvalues --- 0.11067 0.13183 0.18016 0.23574 0.27836 Eigenvalues --- 0.39719 0.40385 0.40928 0.41052 0.41183 Eigenvalues --- 0.412331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00125 0.00122 0.00196 0.00366 -0.00417 R6 R7 R8 A1 A2 1 0.00178 0.00042 -0.00002 -0.00033 0.01832 A3 A4 A5 A6 A7 1 -0.01800 -0.00160 0.00383 -0.00424 0.00102 A8 A9 A10 A11 A12 1 -0.01458 0.01556 -0.00045 -0.00072 0.00117 D1 D2 D3 D4 D5 1 0.41774 0.42036 0.43917 0.38059 0.38322 D6 D7 D8 D9 D10 1 0.40202 0.01098 -0.01309 0.02446 0.00039 D11 D12 1 0.02261 -0.00146 RFO step: Lambda0=4.291412051D-05 Lambda=-1.06161220D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.700 Iteration 1 RMS(Cart)= 0.04834133 RMS(Int)= 0.00187919 Iteration 2 RMS(Cart)= 0.00244695 RMS(Int)= 0.00035760 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00035758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01619 0.00000 0.02714 0.02714 2.04915 R2 2.02201 0.01592 0.00000 0.02763 0.02763 2.04964 R3 2.91018 -0.01856 0.00000 -0.06182 -0.06182 2.84836 R4 2.02201 0.02280 0.00000 0.04244 0.04244 2.06444 R5 2.02201 0.02594 0.00000 0.04832 0.04832 2.07032 R6 2.91018 -0.01305 0.00000 -0.04366 -0.04366 2.86652 R7 2.02201 0.01697 0.00000 0.02828 0.02828 2.05028 R8 2.02201 0.01600 0.00000 0.02755 0.02755 2.04956 A1 2.09440 -0.00149 0.00000 -0.02145 -0.02162 2.07277 A2 2.09440 0.00112 0.00000 0.01510 0.01492 2.10932 A3 2.09440 0.00037 0.00000 0.00634 0.00617 2.10056 A4 1.91063 -0.00057 0.00000 0.01298 0.01257 1.92320 A5 1.91063 -0.00409 0.00000 -0.01017 -0.01022 1.90042 A6 1.91063 0.01194 0.00000 0.05922 0.05869 1.96932 A7 1.91063 -0.00037 0.00000 -0.03927 -0.03955 1.87108 A8 1.91063 -0.00390 0.00000 -0.01221 -0.01325 1.89738 A9 1.91063 -0.00301 0.00000 -0.01056 -0.01085 1.89978 A10 2.09440 0.00112 0.00000 0.00508 0.00434 2.09873 A11 2.09440 0.00001 0.00000 0.00862 0.00787 2.10227 A12 2.09440 -0.00112 0.00000 -0.01370 -0.01444 2.07995 D1 -2.61799 0.00140 0.00000 0.10009 0.10048 -2.51751 D2 -0.52360 -0.00191 0.00000 0.05372 0.05364 -0.46995 D3 1.57080 -0.00078 0.00000 0.07083 0.07052 1.64132 D4 0.52360 0.00229 0.00000 0.13545 0.13584 0.65944 D5 2.61799 -0.00102 0.00000 0.08908 0.08900 2.70699 D6 -1.57080 0.00010 0.00000 0.10618 0.10587 -1.46492 D7 2.61799 0.00238 0.00000 0.06784 0.06779 2.68579 D8 -0.52360 0.00080 0.00000 -0.00455 -0.00457 -0.52816 D9 0.52360 -0.00184 0.00000 0.02315 0.02331 0.54691 D10 -2.61799 -0.00342 0.00000 -0.04924 -0.04905 -2.66704 D11 -1.57080 0.00284 0.00000 0.08518 0.08503 -1.48577 D12 1.57080 0.00126 0.00000 0.01280 0.01267 1.58347 Item Value Threshold Converged? Maximum Force 0.025936 0.000450 NO RMS Force 0.009683 0.000300 NO Maximum Displacement 0.178408 0.001800 NO RMS Displacement 0.047929 0.001200 NO Predicted change in Energy=-5.013380D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.244171 -0.131972 -0.062621 2 1 0 -3.538580 -1.175132 -0.093968 3 1 0 -3.147428 0.411274 -0.996391 4 6 0 -2.929878 0.543527 1.247662 5 1 0 -3.266369 1.582653 1.226427 6 1 0 -3.483291 0.039981 2.047939 7 6 0 -1.450811 0.517732 1.583329 8 1 0 -1.021984 1.282455 2.222433 9 1 0 -0.824267 -0.299837 1.243711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084362 0.000000 3 H 1.084621 1.866561 0.000000 4 C 1.507288 2.263686 2.258449 0.000000 5 H 2.145245 3.069677 2.515392 1.092456 0.000000 6 H 2.131011 2.463193 3.085224 1.095568 1.761186 7 C 2.519406 3.168263 3.089466 1.516897 2.134874 8 H 3.487146 4.211733 3.954402 2.266330 2.473744 9 H 2.755107 3.150082 3.304665 2.268231 3.083493 6 7 8 9 6 H 0.000000 7 C 2.138945 0.000000 8 H 2.762648 1.084964 0.000000 9 H 2.798690 1.084581 1.870998 0.000000 Stoichiometry C3H6(3) 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 -1.267460 -0.240099 -0.049591 2 1 0 -1.787852 -0.581581 0.838341 3 1 0 -1.665935 -0.505959 -1.022699 4 6 0 0.010931 0.550895 0.059785 5 1 0 0.058415 1.302153 -0.731933 6 1 0 0.015868 1.086511 1.015484 7 6 0 1.250520 -0.319710 -0.020500 8 1 0 2.188251 0.095794 -0.374285 9 1 0 1.227306 -1.343438 0.336932 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7288902 9.3451766 8.2429218 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 13 alpha electrons 11 beta electrons nuclear repulsion energy 68.9061102886 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) of initial guess= 2.0082 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 and R2 integrals in memory in canonical form, NReq= 9950869. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB+HF-LYP) = -117.801531494 A.U. after 11 cycles Convg = 0.6721D-08 -V/T = 2.0081 S**2 = 2.0083 Annihilation of the first spin contaminant: S**2 before annihilation 2.0083, after 2.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 13 NBE= 11 NFC= 0 NFV= 0 NROrb= 72 NOA= 13 NOB= 11 NVA= 59 NVB= 61 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= 8946113. 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. 27 vectors were produced by pass 5. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.33D-15 Conv= 1.00D-12. Inverted reduced A of dimension 176 with in-core refinement. Isotropic polarizability for W= 0.000000 31.57 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 -0.001657608 0.004978319 0.010877135 2 1 -0.000994036 -0.005499859 -0.000730127 3 1 0.000947343 0.002265373 -0.005072629 4 6 0.014676277 -0.007801137 -0.014858306 5 1 -0.003330972 0.007933591 0.001426848 6 1 -0.005565683 -0.003330540 0.007486428 7 6 -0.009818094 0.002715055 -0.002581719 8 1 0.002391677 0.003065503 0.004673742 9 1 0.003351096 -0.004326304 -0.001221373 ------------------------------------------------------------------- Cartesian Forces: Max 0.014858306 RMS 0.006263991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009812109 RMS 0.003415028 Search for a saddle point. Step number 2 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00044 0.00052 0.00570 0.00644 0.04643 Eigenvalues --- 0.04821 0.07623 0.09484 0.09744 0.09960 Eigenvalues --- 0.11095 0.13289 0.17527 0.26815 0.30872 Eigenvalues --- 0.34222 0.35622 0.37610 0.37813 0.37864 Eigenvalues --- 0.378921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00173 0.00146 0.00229 0.00597 -0.00516 R6 R7 R8 A1 A2 1 -0.00092 0.00020 0.00004 0.00065 0.01733 A3 A4 A5 A6 A7 1 -0.01520 -0.00207 0.00503 -0.00412 -0.00192 A8 A9 A10 A11 A12 1 -0.01401 0.01746 0.00001 -0.00129 0.00024 D1 D2 D3 D4 D5 1 0.44435 0.44380 0.46673 0.35119 0.35064 D6 D7 D8 D9 D10 1 0.37356 -0.00036 -0.01725 0.01506 -0.00183 D11 D12 1 0.01548 -0.00141 RFO step: Lambda0=2.342596695D-05 Lambda=-2.04078515D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.04646499 RMS(Int)= 0.00233897 Iteration 2 RMS(Cart)= 0.00233436 RMS(Int)= 0.00041949 Iteration 3 RMS(Cart)= 0.00000595 RMS(Int)= 0.00041945 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04915 0.00558 0.00000 0.01027 0.01027 2.05942 R2 2.04964 0.00559 0.00000 0.01099 0.01099 2.06062 R3 2.84836 -0.00484 0.00000 -0.01803 -0.01803 2.83034 R4 2.06444 0.00854 0.00000 0.02034 0.02034 2.08478 R5 2.07032 0.00981 0.00000 0.02173 0.02173 2.09206 R6 2.86652 -0.00381 0.00000 -0.01481 -0.01481 2.85171 R7 2.05028 0.00586 0.00000 0.01144 0.01144 2.06173 R8 2.04956 0.00558 0.00000 0.01069 0.01069 2.06025 A1 2.07277 -0.00066 0.00000 -0.00820 -0.00863 2.06415 A2 2.10932 0.00041 0.00000 0.00557 0.00515 2.11447 A3 2.10056 0.00023 0.00000 0.00098 0.00056 2.10112 A4 1.92320 -0.00020 0.00000 0.00523 0.00516 1.92836 A5 1.90042 -0.00142 0.00000 0.00114 0.00107 1.90148 A6 1.96932 0.00448 0.00000 0.02152 0.02138 1.99070 A7 1.87108 -0.00060 0.00000 -0.02575 -0.02577 1.84531 A8 1.89738 -0.00137 0.00000 -0.00351 -0.00367 1.89371 A9 1.89978 -0.00114 0.00000 -0.00118 -0.00129 1.89849 A10 2.09873 0.00036 0.00000 -0.00341 -0.00469 2.09404 A11 2.10227 0.00008 0.00000 0.00426 0.00298 2.10524 A12 2.07995 -0.00050 0.00000 -0.00676 -0.00806 2.07189 D1 -2.51751 0.00062 0.00000 0.05260 0.05267 -2.46484 D2 -0.46995 -0.00106 0.00000 0.02511 0.02508 -0.44487 D3 1.64132 -0.00058 0.00000 0.03844 0.03842 1.67974 D4 0.65944 0.00131 0.00000 0.10791 0.10796 0.76739 D5 2.70699 -0.00037 0.00000 0.08042 0.08037 2.78736 D6 -1.46492 0.00011 0.00000 0.09374 0.09371 -1.37122 D7 2.68579 0.00140 0.00000 0.13097 0.13090 2.81668 D8 -0.52816 0.00021 0.00000 0.03522 0.03527 -0.49289 D9 0.54691 -0.00037 0.00000 0.11238 0.11233 0.65924 D10 -2.66704 -0.00155 0.00000 0.01663 0.01671 -2.65034 D11 -1.48577 0.00172 0.00000 0.14560 0.14553 -1.34024 D12 1.58347 0.00054 0.00000 0.04985 0.04990 1.63337 Item Value Threshold Converged? Maximum Force 0.009812 0.000450 NO RMS Force 0.003415 0.000300 NO Maximum Displacement 0.128576 0.001800 NO RMS Displacement 0.046575 0.001200 NO Predicted change in Energy=-9.827140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.260717 -0.134969 -0.057347 2 1 0 -3.590266 -1.173539 -0.078089 3 1 0 -3.103779 0.376094 -1.007734 4 6 0 -2.919158 0.543854 1.233308 5 1 0 -3.272010 1.589089 1.225012 6 1 0 -3.468719 0.048118 2.056613 7 6 0 -1.445950 0.538341 1.560255 8 1 0 -1.046921 1.243949 2.290472 9 1 0 -0.799260 -0.260255 1.196031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089798 0.000000 3 H 1.090435 1.871435 0.000000 4 C 1.497749 2.262650 2.254882 0.000000 5 H 2.148708 3.071070 2.546529 1.103218 0.000000 6 H 2.132044 2.462553 3.103380 1.107070 1.762058 7 C 2.522571 3.195746 3.060929 1.509061 2.133296 8 H 3.509211 4.233548 3.982713 2.261194 2.491053 9 H 2.765036 3.201122 3.251511 2.267586 3.087944 6 7 8 9 6 H 0.000000 7 C 2.139693 0.000000 8 H 2.711053 1.091020 0.000000 9 H 2.821649 1.090239 1.876637 0.000000 Stoichiometry C3H6(3) 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 -1.272012 -0.229224 -0.040161 2 1 0 -1.816975 -0.511680 0.860335 3 1 0 -1.638705 -0.592066 -1.000855 4 6 0 0.011119 0.539177 0.039753 5 1 0 0.064420 1.286952 -0.769618 6 1 0 0.025745 1.117216 0.983819 7 6 0 1.248783 -0.322031 -0.021680 8 1 0 2.211395 0.124199 -0.275807 9 1 0 1.226779 -1.352158 0.334656 --------------------------------------------------------------------- Rotational constants (GHZ): 35.2998740 9.3280451 8.2325137 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 13 alpha electrons 11 beta electrons nuclear repulsion energy 68.9106261617 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) of initial guess= 2.0083 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 and R2 integrals in memory in canonical form, NReq= 9950869. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB+HF-LYP) = -117.802512432 A.U. after 11 cycles Convg = 0.7638D-08 -V/T = 2.0084 S**2 = 2.0083 Annihilation of the first spin contaminant: S**2 before annihilation 2.0083, after 2.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 13 NBE= 11 NFC= 0 NFV= 0 NROrb= 72 NOA= 13 NOB= 11 NVA= 59 NVB= 61 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= 8946113. 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. 27 vectors were produced by pass 5. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.91D-15 Conv= 1.00D-12. Inverted reduced A of dimension 176 with in-core refinement. Isotropic polarizability for W= 0.000000 31.92 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 -0.000885742 0.001592624 0.003338503 2 1 -0.000294111 -0.001774741 -0.000222276 3 1 0.000465982 0.000617406 -0.001677561 4 6 0.004962258 -0.002770575 -0.004781812 5 1 -0.001193973 0.002675121 0.000383707 6 1 -0.001846676 -0.000860451 0.002593626 7 6 -0.003097150 0.001197564 -0.000943444 8 1 0.000712495 0.000616726 0.001841784 9 1 0.001176919 -0.001293674 -0.000532527 ------------------------------------------------------------------- Cartesian Forces: Max 0.004962258 RMS 0.002068066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003232381 RMS 0.001121392 Search for a saddle point. Step number 3 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00037 0.00082 0.00625 0.00728 0.04482 Eigenvalues --- 0.04752 0.07901 0.09569 0.09807 0.10096 Eigenvalues --- 0.11069 0.13234 0.17206 0.27751 0.31048 Eigenvalues --- 0.32036 0.34312 0.36349 0.36581 0.36637 Eigenvalues --- 0.366931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00225 0.00116 0.00152 0.00744 -0.00509 R6 R7 R8 A1 A2 1 -0.00263 0.00003 0.00004 0.00343 0.01794 A3 A4 A5 A6 A7 1 -0.01211 -0.00115 0.00517 -0.00392 -0.00496 A8 A9 A10 A11 A12 1 -0.01263 0.01770 0.00039 -0.00133 -0.00006 D1 D2 D3 D4 D5 1 0.45845 0.45483 0.47880 0.33674 0.33312 D6 D7 D8 D9 D10 1 0.35708 0.00039 -0.00654 0.01419 0.00727 D11 D12 1 0.01742 0.01050 RFO step: Lambda0=5.783557555D-06 Lambda=-4.53005074D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.05092309 RMS(Int)= 0.00228199 Iteration 2 RMS(Cart)= 0.00235602 RMS(Int)= 0.00004251 Iteration 3 RMS(Cart)= 0.00000440 RMS(Int)= 0.00004228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05942 0.00178 0.00000 0.00340 0.00340 2.06282 R2 2.06062 0.00182 0.00000 0.00385 0.00385 2.06447 R3 2.83034 -0.00127 0.00000 -0.00636 -0.00636 2.82397 R4 2.08478 0.00291 0.00000 0.00926 0.00926 2.09404 R5 2.09206 0.00323 0.00000 0.00694 0.00694 2.09900 R6 2.85171 -0.00110 0.00000 -0.00499 -0.00499 2.84672 R7 2.06173 0.00189 0.00000 0.00418 0.00418 2.06591 R8 2.06025 0.00182 0.00000 0.00333 0.00333 2.06358 A1 2.06415 -0.00023 0.00000 -0.00339 -0.00351 2.06063 A2 2.11447 0.00011 0.00000 0.00153 0.00140 2.11588 A3 2.10112 0.00010 0.00000 -0.00040 -0.00052 2.10060 A4 1.92836 -0.00014 0.00000 0.00018 0.00018 1.92854 A5 1.90148 -0.00046 0.00000 0.00540 0.00537 1.90685 A6 1.99070 0.00156 0.00000 0.00575 0.00572 1.99642 A7 1.84531 -0.00024 0.00000 -0.01283 -0.01283 1.83248 A8 1.89371 -0.00044 0.00000 -0.00181 -0.00181 1.89189 A9 1.89849 -0.00041 0.00000 0.00187 0.00183 1.90032 A10 2.09404 0.00012 0.00000 -0.00370 -0.00375 2.09029 A11 2.10524 0.00004 0.00000 0.00398 0.00393 2.10918 A12 2.07189 -0.00023 0.00000 -0.00300 -0.00305 2.06885 D1 -2.46484 0.00020 0.00000 0.02525 0.02526 -2.43957 D2 -0.44487 -0.00043 0.00000 0.01302 0.01300 -0.43187 D3 1.67974 -0.00024 0.00000 0.02332 0.02333 1.70307 D4 0.76739 0.00052 0.00000 0.05512 0.05512 0.82251 D5 2.78736 -0.00012 0.00000 0.04288 0.04286 2.83022 D6 -1.37122 0.00007 0.00000 0.05318 0.05319 -1.31803 D7 2.81668 0.00061 0.00000 0.12162 0.12161 2.93829 D8 -0.49289 0.00014 0.00000 0.10251 0.10250 -0.39039 D9 0.65924 0.00004 0.00000 0.11875 0.11875 0.77798 D10 -2.65034 -0.00043 0.00000 0.09964 0.09964 -2.55069 D11 -1.34024 0.00078 0.00000 0.13384 0.13384 -1.20640 D12 1.63337 0.00030 0.00000 0.11473 0.11474 1.74811 Item Value Threshold Converged? Maximum Force 0.003232 0.000450 NO RMS Force 0.001121 0.000300 NO Maximum Displacement 0.140682 0.001800 NO RMS Displacement 0.051004 0.001200 NO Predicted change in Energy=-2.213902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.267009 -0.142204 -0.050322 2 1 0 -3.620364 -1.175005 -0.057470 3 1 0 -3.067874 0.339558 -1.010396 4 6 0 -2.917291 0.548226 1.228027 5 1 0 -3.270987 1.598247 1.211267 6 1 0 -3.470844 0.071862 2.064930 7 6 0 -1.446413 0.547132 1.553327 8 1 0 -1.067965 1.183621 2.357573 9 1 0 -0.778033 -0.200754 1.121585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091599 0.000000 3 H 1.092471 1.872756 0.000000 4 C 1.494381 2.261932 2.253166 0.000000 5 H 2.149603 3.069639 2.561511 1.108118 0.000000 6 H 2.135805 2.466093 3.113146 1.110743 1.760265 7 C 2.522191 3.207255 3.040543 1.506421 2.133288 8 H 3.520167 4.232056 4.006906 2.258231 2.517784 9 H 2.751690 3.227721 3.175004 2.269080 3.075592 6 7 8 9 6 H 0.000000 7 C 2.141481 0.000000 8 H 2.663734 1.093231 0.000000 9 H 2.866261 1.092001 1.878357 0.000000 Stoichiometry C3H6(3) 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 -1.272944 -0.224574 -0.028535 2 1 0 -1.829381 -0.452649 0.882479 3 1 0 -1.620313 -0.663845 -0.966548 4 6 0 0.011814 0.537238 0.018498 5 1 0 0.066058 1.258720 -0.820816 6 1 0 0.033696 1.162170 0.936502 7 6 0 1.247242 -0.324122 -0.014384 8 1 0 2.225578 0.136094 -0.176286 9 1 0 1.207692 -1.371751 0.291190 --------------------------------------------------------------------- Rotational constants (GHZ): 35.4317654 9.3535566 8.2235512 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 13 alpha electrons 11 beta electrons nuclear repulsion energy 68.9222916680 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) of initial guess= 2.0083 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 and R2 integrals in memory in canonical form, NReq= 9950869. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB+HF-LYP) = -117.802733166 A.U. after 12 cycles Convg = 0.2268D-08 -V/T = 2.0085 S**2 = 2.0082 Annihilation of the first spin contaminant: S**2 before annihilation 2.0082, after 2.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 13 NBE= 11 NFC= 0 NFV= 0 NROrb= 72 NOA= 13 NOB= 11 NVA= 59 NVB= 61 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= 8946113. 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. 27 vectors were produced by pass 5. 10 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.72D-15 Conv= 1.00D-12. Inverted reduced A of dimension 175 with in-core refinement. Isotropic polarizability for W= 0.000000 32.03 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 -0.000384155 0.000509351 0.000948538 2 1 -0.000097052 -0.000550855 -0.000058894 3 1 0.000172862 0.000166425 -0.000529231 4 6 0.001625587 -0.001046936 -0.001384706 5 1 -0.000400316 0.000900613 0.000014759 6 1 -0.000545118 -0.000172304 0.000783780 7 6 -0.001011167 0.000401650 -0.000068865 8 1 0.000243206 0.000094011 0.000586139 9 1 0.000396153 -0.000301957 -0.000291519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625587 RMS 0.000651569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000980045 RMS 0.000353561 Search for a saddle point. Step number 4 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00031 0.00070 0.00651 0.00766 0.04424 Eigenvalues --- 0.04709 0.08002 0.09605 0.09839 0.10134 Eigenvalues --- 0.11012 0.13196 0.17078 0.28037 0.30895 Eigenvalues --- 0.31118 0.34166 0.35897 0.36161 0.36251 Eigenvalues --- 0.363161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00258 0.00084 0.00071 0.00840 -0.00482 R6 R7 R8 A1 A2 1 -0.00374 -0.00013 -0.00002 0.00503 0.01822 A3 A4 A5 A6 A7 1 -0.01066 -0.00046 0.00496 -0.00365 -0.00711 A8 A9 A10 A11 A12 1 -0.01141 0.01757 0.00087 -0.00105 0.00003 D1 D2 D3 D4 D5 1 0.46094 0.45497 0.47905 0.33620 0.33023 D6 D7 D8 D9 D10 1 0.35431 0.00903 0.00814 0.02095 0.02007 D11 D12 1 0.02621 0.02533 RFO step: Lambda0=2.730520261D-08 Lambda=-1.07021582D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.931 Iteration 1 RMS(Cart)= 0.04912420 RMS(Int)= 0.00227596 Iteration 2 RMS(Cart)= 0.00236818 RMS(Int)= 0.00006198 Iteration 3 RMS(Cart)= 0.00000563 RMS(Int)= 0.00006179 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06282 0.00055 0.00000 0.00155 0.00155 2.06437 R2 2.06447 0.00057 0.00000 0.00165 0.00165 2.06612 R3 2.82397 -0.00029 0.00000 -0.00293 -0.00293 2.82104 R4 2.09404 0.00098 0.00000 0.00551 0.00551 2.09955 R5 2.09900 0.00094 0.00000 0.00188 0.00188 2.10088 R6 2.84672 -0.00031 0.00000 -0.00221 -0.00221 2.84452 R7 2.06591 0.00057 0.00000 0.00151 0.00151 2.06742 R8 2.06358 0.00056 0.00000 0.00086 0.00086 2.06444 A1 2.06063 -0.00007 0.00000 -0.00190 -0.00197 2.05867 A2 2.11588 0.00002 0.00000 -0.00034 -0.00041 2.11547 A3 2.10060 0.00004 0.00000 0.00007 0.00001 2.10061 A4 1.92854 -0.00013 0.00000 -0.00279 -0.00279 1.92575 A5 1.90685 -0.00016 0.00000 0.00546 0.00545 1.91230 A6 1.99642 0.00060 0.00000 0.00251 0.00250 1.99892 A7 1.83248 -0.00005 0.00000 -0.00711 -0.00710 1.82538 A8 1.89189 -0.00015 0.00000 -0.00065 -0.00065 1.89125 A9 1.90032 -0.00017 0.00000 0.00175 0.00173 1.90204 A10 2.09029 0.00010 0.00000 -0.00016 -0.00035 2.08995 A11 2.10918 -0.00001 0.00000 0.00520 0.00501 2.11419 A12 2.06885 -0.00010 0.00000 0.00074 0.00055 2.06940 D1 -2.43957 0.00007 0.00000 -0.00918 -0.00918 -2.44875 D2 -0.43187 -0.00016 0.00000 -0.01617 -0.01618 -0.44805 D3 1.70307 -0.00007 0.00000 -0.00800 -0.00799 1.69509 D4 0.82251 0.00018 0.00000 0.01238 0.01237 0.83489 D5 2.83022 -0.00005 0.00000 0.00539 0.00537 2.83559 D6 -1.31803 0.00003 0.00000 0.01356 0.01357 -1.30446 D7 2.93829 0.00018 0.00000 0.09816 0.09815 3.03644 D8 -0.39039 0.00009 0.00000 0.13427 0.13428 -0.25611 D9 0.77798 0.00004 0.00000 0.10053 0.10052 0.87851 D10 -2.55069 -0.00005 0.00000 0.13665 0.13665 -2.41404 D11 -1.20640 0.00026 0.00000 0.10832 0.10832 -1.09808 D12 1.74811 0.00018 0.00000 0.14444 0.14445 1.89256 Item Value Threshold Converged? Maximum Force 0.000980 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.135943 0.001800 NO RMS Displacement 0.049078 0.001200 NO Predicted change in Energy=-5.805493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.270633 -0.150167 -0.043016 2 1 0 -3.628021 -1.182453 -0.037268 3 1 0 -3.051851 0.311058 -1.009868 4 6 0 -2.917909 0.553331 1.225533 5 1 0 -3.261446 1.609317 1.189843 6 1 0 -3.483294 0.103374 2.070424 7 6 0 -1.449946 0.543280 1.558358 8 1 0 -1.083628 1.116952 2.414868 9 1 0 -0.760052 -0.134010 1.049647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092417 0.000000 3 H 1.093341 1.873098 0.000000 4 C 1.492829 2.260944 2.252477 0.000000 5 H 2.148444 3.071508 2.562837 1.111035 0.000000 6 H 2.139191 2.473188 3.117286 1.111738 1.758551 7 C 2.521937 3.204401 3.035755 1.505254 2.133957 8 H 3.525589 4.215943 4.031400 2.257604 2.546763 9 H 2.738100 3.241275 3.113202 2.271502 3.052182 6 7 8 9 6 H 0.000000 7 C 2.142482 0.000000 8 H 2.627619 1.094029 0.000000 9 H 2.917941 1.092456 1.879744 0.000000 Stoichiometry C3H6(3) 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 1.273167 -0.221708 0.017018 2 1 0 1.824838 -0.422595 -0.904220 3 1 0 1.617415 -0.703731 0.936007 4 6 0 -0.012278 0.537136 -0.001008 5 1 0 -0.064688 1.228601 0.867051 6 1 0 -0.039305 1.202661 -0.891125 7 6 0 -1.246647 -0.324316 0.003805 8 1 0 -2.232931 0.140964 0.091313 9 1 0 -1.190785 -1.392577 -0.217913 --------------------------------------------------------------------- Rotational constants (GHZ): 35.4425529 9.3777352 8.2172616 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 13 alpha electrons 11 beta electrons nuclear repulsion energy 68.9319699750 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) of initial guess= 2.0504 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 and R2 integrals in memory in canonical form, NReq= 9950869. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB+HF-LYP) = -117.802794930 A.U. after 15 cycles Convg = 0.2919D-08 -V/T = 2.0085 S**2 = 2.0083 Annihilation of the first spin contaminant: S**2 before annihilation 2.0083, after 2.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 13 NBE= 11 NFC= 0 NFV= 0 NROrb= 72 NOA= 13 NOB= 11 NVA= 59 NVB= 61 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= 8946113. 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. 27 vectors were produced by pass 5. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.60D-15 Conv= 1.00D-12. Inverted reduced A of dimension 176 with in-core refinement. Isotropic polarizability for W= 0.000000 32.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097566 0.000025998 -0.000000132 2 1 -0.000009923 -0.000038492 -0.000005973 3 1 0.000018409 0.000012640 -0.000041555 4 6 0.000128930 -0.000140507 0.000006182 5 1 -0.000035372 0.000102721 -0.000091016 6 1 0.000025289 0.000013953 0.000006857 7 6 -0.000121240 -0.000012443 0.000218786 8 1 0.000049854 0.000000568 0.000009406 9 1 0.000041619 0.000035562 -0.000102556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218786 RMS 0.000074590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000148084 RMS 0.000050371 Search for a saddle point. Step number 5 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00022 0.00038 0.00663 0.00740 0.04405 Eigenvalues --- 0.04686 0.08048 0.09593 0.09866 0.10123 Eigenvalues --- 0.10934 0.13225 0.16996 0.28170 0.30545 Eigenvalues --- 0.30919 0.34158 0.35745 0.35985 0.36149 Eigenvalues --- 0.361561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00272 0.00088 0.00013 0.00919 -0.00509 R6 R7 R8 A1 A2 1 -0.00413 -0.00026 -0.00013 0.00543 0.01852 A3 A4 A5 A6 A7 1 -0.01056 -0.00094 0.00514 -0.00301 -0.00788 A8 A9 A10 A11 A12 1 -0.01082 0.01715 0.00126 -0.00058 0.00016 D1 D2 D3 D4 D5 1 0.45502 0.44793 0.47224 0.34247 0.33538 D6 D7 D8 D9 D10 1 0.35969 0.02485 0.03141 0.03651 0.04307 D11 D12 1 0.04262 0.04918 RFO step: Lambda0=5.444168123D-07 Lambda=-2.20727297D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03487799 RMS(Int)= 0.00128273 Iteration 2 RMS(Cart)= 0.00133404 RMS(Int)= 0.00015544 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00015543 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06437 0.00004 0.00000 0.00031 0.00031 2.06468 R2 2.06612 0.00004 0.00000 0.00013 0.00013 2.06624 R3 2.82104 0.00006 0.00000 -0.00047 -0.00047 2.82057 R4 2.09955 0.00011 0.00000 0.00168 0.00168 2.10123 R5 2.10088 -0.00001 0.00000 -0.00108 -0.00108 2.09980 R6 2.84452 0.00000 0.00000 -0.00007 -0.00007 2.84444 R7 2.06742 0.00002 0.00000 -0.00018 -0.00018 2.06724 R8 2.06444 0.00005 0.00000 -0.00042 -0.00042 2.06402 A1 2.05867 -0.00001 0.00000 -0.00069 -0.00071 2.05796 A2 2.11547 0.00000 0.00000 -0.00131 -0.00133 2.11414 A3 2.10061 0.00000 0.00000 0.00048 0.00046 2.10107 A4 1.92575 -0.00009 0.00000 -0.00344 -0.00344 1.92231 A5 1.91230 -0.00003 0.00000 0.00357 0.00357 1.91587 A6 1.99892 0.00015 0.00000 0.00021 0.00021 1.99913 A7 1.82538 0.00004 0.00000 -0.00103 -0.00103 1.82435 A8 1.89125 -0.00002 0.00000 0.00053 0.00053 1.89177 A9 1.90204 -0.00006 0.00000 0.00005 0.00004 1.90208 A10 2.08995 0.00007 0.00000 0.00169 0.00119 2.09114 A11 2.11419 -0.00004 0.00000 0.00358 0.00308 2.11726 A12 2.06940 -0.00002 0.00000 0.00237 0.00186 2.07126 D1 -2.44875 0.00001 0.00000 -0.03477 -0.03477 -2.48352 D2 -0.44805 -0.00001 0.00000 -0.03591 -0.03591 -0.48396 D3 1.69509 0.00000 0.00000 -0.03294 -0.03294 1.66214 D4 0.83489 0.00002 0.00000 -0.02203 -0.02203 0.81286 D5 2.83559 0.00000 0.00000 -0.02317 -0.02317 2.81242 D6 -1.30446 0.00000 0.00000 -0.02020 -0.02020 -1.32466 D7 3.03644 -0.00002 0.00000 0.05328 0.05327 3.08971 D8 -0.25611 0.00005 0.00000 0.11292 0.11293 -0.14318 D9 0.87851 0.00001 0.00000 0.05722 0.05721 0.93571 D10 -2.41404 0.00007 0.00000 0.11685 0.11687 -2.29717 D11 -1.09808 0.00000 0.00000 0.05813 0.05812 -1.03996 D12 1.89256 0.00007 0.00000 0.11777 0.11778 2.01034 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.093008 0.001800 NO RMS Displacement 0.034816 0.001200 NO Predicted change in Energy=-1.133954D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.272885 -0.155922 -0.037881 2 1 0 -3.616002 -1.193129 -0.023438 3 1 0 -3.057888 0.298609 -1.008817 4 6 0 -2.919230 0.557530 1.224544 5 1 0 -3.247300 1.618524 1.169491 6 1 0 -3.497256 0.130663 2.072107 7 6 0 -1.454066 0.530737 1.568417 8 1 0 -1.092330 1.068462 2.449718 9 1 0 -0.749824 -0.084792 1.004379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092582 0.000000 3 H 1.093408 1.872897 0.000000 4 C 1.492582 2.260034 2.252591 0.000000 5 H 2.146406 3.076428 2.554032 1.111921 0.000000 6 H 2.141149 2.481498 3.116623 1.111167 1.758102 7 C 2.521863 3.190561 3.044382 1.505215 2.134973 8 H 3.527334 4.195261 4.051859 2.258244 2.566212 9 H 2.730788 3.240339 3.086603 2.273186 3.027529 6 7 8 9 6 H 0.000000 7 C 2.142052 0.000000 8 H 2.608779 1.093935 0.000000 9 H 2.955477 1.092232 1.880508 0.000000 Stoichiometry C3H6(3) 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 1.273285 -0.220064 0.008939 2 1 0 1.808100 -0.425888 -0.921300 3 1 0 1.628181 -0.706277 0.921729 4 6 0 -0.012520 0.537898 0.008331 5 1 0 -0.062358 1.207986 0.894259 6 1 0 -0.042815 1.225966 -0.863642 7 6 0 -1.246392 -0.324105 -0.005113 8 1 0 -2.235354 0.141043 0.042693 9 1 0 -1.181999 -1.405208 -0.146682 --------------------------------------------------------------------- Rotational constants (GHZ): 35.3980853 9.3898241 8.2162180 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 13 alpha electrons 11 beta electrons nuclear repulsion energy 68.9369432088 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) of initial guess= 2.0083 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 and R2 integrals in memory in canonical form, NReq= 9950869. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB+HF-LYP) = -117.802808659 A.U. after 11 cycles Convg = 0.2634D-08 -V/T = 2.0085 S**2 = 2.0083 Annihilation of the first spin contaminant: S**2 before annihilation 2.0083, after 2.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 13 NBE= 11 NFC= 0 NFV= 0 NROrb= 72 NOA= 13 NOB= 11 NVA= 59 NVB= 61 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= 8946113. 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. 27 vectors were produced by pass 5. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.40D-15 Conv= 1.00D-12. Inverted reduced A of dimension 176 with in-core refinement. Isotropic polarizability for W= 0.000000 32.04 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 -0.000014438 -0.000012921 -0.000035023 2 1 -0.000005410 0.000000254 -0.000001140 3 1 -0.000000695 0.000002422 0.000000167 4 6 -0.000008765 0.000006356 0.000028466 5 1 0.000005394 0.000006346 -0.000039072 6 1 0.000035440 -0.000003907 -0.000013225 7 6 -0.000063650 -0.000030581 0.000118544 8 1 0.000026465 0.000017303 0.000000950 9 1 0.000025658 0.000014729 -0.000059668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118544 RMS 0.000033380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044630 RMS 0.000021502 Search for a saddle point. Step number 6 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00013 0.00013 0.00665 0.00703 0.04413 Eigenvalues --- 0.04680 0.08053 0.09564 0.09885 0.10098 Eigenvalues --- 0.10873 0.13284 0.16939 0.28185 0.30423 Eigenvalues --- 0.30994 0.34154 0.35769 0.35970 0.36120 Eigenvalues --- 0.361991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00264 0.00107 -0.00018 0.01016 -0.00632 R6 R7 R8 A1 A2 1 -0.00386 -0.00037 -0.00027 0.00466 0.01836 A3 A4 A5 A6 A7 1 -0.01152 -0.00340 0.00695 -0.00251 -0.00736 A8 A9 A10 A11 A12 1 -0.01091 0.01676 0.00178 0.00052 0.00075 D1 D2 D3 D4 D5 1 0.43479 0.42796 0.45362 0.34625 0.33941 D6 D7 D8 D9 D10 1 0.36507 0.05966 0.09917 0.07420 0.11371 D11 D12 1 0.07994 0.11945 RFO step: Lambda0=1.000479977D-06 Lambda=-1.04355132D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04013675 RMS(Int)= 0.00148946 Iteration 2 RMS(Cart)= 0.00161561 RMS(Int)= 0.00023619 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00023617 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06468 0.00000 0.00000 0.00039 0.00039 2.06507 R2 2.06624 0.00000 0.00000 -0.00010 -0.00010 2.06614 R3 2.82057 0.00004 0.00000 -0.00028 -0.00028 2.82029 R4 2.10123 0.00001 0.00000 0.00084 0.00084 2.10206 R5 2.09980 -0.00003 0.00000 -0.00109 -0.00109 2.09871 R6 2.84444 0.00000 0.00000 0.00034 0.00034 2.84478 R7 2.06724 0.00002 0.00000 -0.00014 -0.00014 2.06710 R8 2.06402 0.00004 0.00000 -0.00029 -0.00029 2.06373 A1 2.05796 0.00000 0.00000 -0.00083 -0.00087 2.05709 A2 2.11414 0.00000 0.00000 -0.00266 -0.00270 2.11144 A3 2.10107 0.00000 0.00000 0.00138 0.00134 2.10241 A4 1.92231 -0.00003 0.00000 -0.00356 -0.00356 1.91875 A5 1.91587 0.00000 0.00000 0.00350 0.00350 1.91937 A6 1.99913 0.00004 0.00000 0.00000 0.00000 1.99913 A7 1.82435 0.00002 0.00000 0.00018 0.00019 1.82454 A8 1.89177 -0.00001 0.00000 0.00137 0.00137 1.89314 A9 1.90208 -0.00003 0.00000 -0.00150 -0.00150 1.90058 A10 2.09114 0.00004 0.00000 0.00125 0.00048 2.09161 A11 2.11726 -0.00003 0.00000 0.00261 0.00184 2.11910 A12 2.07126 -0.00001 0.00000 0.00185 0.00108 2.07234 D1 -2.48352 0.00000 0.00000 -0.06694 -0.06694 -2.55046 D2 -0.48396 0.00001 0.00000 -0.06674 -0.06674 -0.55069 D3 1.66214 0.00000 0.00000 -0.06599 -0.06599 1.59616 D4 0.81286 0.00000 0.00000 -0.05065 -0.05065 0.76221 D5 2.81242 0.00001 0.00000 -0.05045 -0.05045 2.76197 D6 -1.32466 -0.00001 0.00000 -0.04970 -0.04970 -1.37436 D7 3.08971 -0.00002 0.00000 0.05267 0.05267 -3.14081 D8 -0.14318 0.00002 0.00000 0.12654 0.12654 -0.01664 D9 0.93571 0.00000 0.00000 0.05627 0.05626 0.99197 D10 -2.29717 0.00004 0.00000 0.13013 0.13013 -2.16704 D11 -1.03996 -0.00001 0.00000 0.05611 0.05610 -0.98386 D12 2.01034 0.00003 0.00000 0.12997 0.12997 2.14031 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.103800 0.001800 NO RMS Displacement 0.040047 0.001200 NO Predicted change in Energy=-5.089724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.276596 -0.161577 -0.032692 2 1 0 -3.583138 -1.210208 -0.008527 3 1 0 -3.085310 0.292512 -1.008723 4 6 0 -2.920120 0.563613 1.222054 5 1 0 -3.225624 1.630313 1.143479 6 1 0 -3.513798 0.165468 2.072019 7 6 0 -1.459086 0.511188 1.580997 8 1 0 -1.102287 1.013534 2.484811 9 1 0 -0.740821 -0.034161 0.965102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092786 0.000000 3 H 1.093354 1.872536 0.000000 4 C 1.492435 2.258399 2.253253 0.000000 5 H 2.144025 3.086016 2.537985 1.112364 0.000000 6 H 2.143136 2.495189 3.112991 1.110591 1.758125 7 C 2.521893 3.162497 3.065791 1.505393 2.136474 8 H 3.527935 4.161296 4.081302 2.258650 2.586146 9 H 2.727999 3.226423 3.082098 2.274358 2.996087 6 7 8 9 6 H 0.000000 7 C 2.140669 0.000000 8 H 2.589401 1.093863 0.000000 9 H 2.992410 1.092080 1.880914 0.000000 Stoichiometry C3H6(3) 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 1.273774 -0.217815 0.000196 2 1 0 1.774302 -0.458052 -0.941047 3 1 0 1.654681 -0.681246 0.914288 4 6 0 -0.012697 0.538586 0.014838 5 1 0 -0.058937 1.190886 0.914683 6 1 0 -0.048043 1.243518 -0.842620 7 6 0 -1.245832 -0.324458 -0.012428 8 1 0 -2.235909 0.140544 -0.004951 9 1 0 -1.177569 -1.413531 -0.055993 --------------------------------------------------------------------- Rotational constants (GHZ): 35.3354984 9.3963667 8.2194609 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 13 alpha electrons 11 beta electrons nuclear repulsion energy 68.9399325166 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) of initial guess= 2.0083 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 and R2 integrals in memory in canonical form, NReq= 9950577. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB+HF-LYP) = -117.802815262 A.U. after 11 cycles Convg = 0.3997D-08 -V/T = 2.0085 S**2 = 2.0083 Annihilation of the first spin contaminant: S**2 before annihilation 2.0083, after 2.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 13 NBE= 11 NFC= 0 NFV= 0 NROrb= 72 NOA= 13 NOB= 11 NVA= 59 NVB= 61 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= 8946113. 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. 27 vectors were produced by pass 5. 12 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.49D-15 Conv= 1.00D-12. Inverted reduced A of dimension 177 with in-core refinement. Isotropic polarizability for W= 0.000000 32.03 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 0.000022974 -0.000024519 -0.000051967 2 1 -0.000018764 0.000003796 0.000004686 3 1 -0.000010824 0.000004240 0.000000625 4 6 -0.000003307 0.000019670 0.000022802 5 1 0.000010052 -0.000002455 -0.000026885 6 1 0.000024583 -0.000018012 -0.000002187 7 6 -0.000082584 0.000000659 0.000101476 8 1 0.000032856 0.000021397 0.000013010 9 1 0.000025015 -0.000004775 -0.000061560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101476 RMS 0.000033498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055047 RMS 0.000022649 Search for a saddle point. Step number 7 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00008 0.00006 0.00665 0.00687 0.04423 Eigenvalues --- 0.04678 0.08048 0.09546 0.09907 0.10069 Eigenvalues --- 0.10835 0.13362 0.16867 0.28152 0.30412 Eigenvalues --- 0.31052 0.34150 0.35784 0.35977 0.36083 Eigenvalues --- 0.362321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00196 0.00120 -0.00019 0.01142 -0.00912 R6 R7 R8 A1 A2 1 -0.00258 -0.00034 -0.00019 0.00234 0.01484 A3 A4 A5 A6 A7 1 -0.01156 -0.01082 0.01208 -0.00117 -0.00395 A8 A9 A10 A11 A12 1 -0.01033 0.01381 0.00178 0.00000 0.00054 D1 D2 D3 D4 D5 1 0.32971 0.32567 0.35246 0.29062 0.28657 D6 D7 D8 D9 D10 1 0.31337 0.14886 0.30661 0.17166 0.32941 D11 D12 1 0.17457 0.33232 RFO step: Lambda0=4.617446168D-06 Lambda=-2.63908270D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.994 Iteration 1 RMS(Cart)= 0.04960302 RMS(Int)= 0.00226184 Iteration 2 RMS(Cart)= 0.00234369 RMS(Int)= 0.00001250 Iteration 3 RMS(Cart)= 0.00000423 RMS(Int)= 0.00001173 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06507 0.00000 0.00000 0.00073 0.00073 2.06579 R2 2.06614 0.00000 0.00000 -0.00045 -0.00045 2.06569 R3 2.82029 0.00005 0.00000 0.00015 0.00015 2.82045 R4 2.10206 0.00000 0.00000 -0.00245 -0.00245 2.09961 R5 2.09871 -0.00001 0.00000 0.00162 0.00162 2.10034 R6 2.84478 -0.00001 0.00000 0.00082 0.00082 2.84560 R7 2.06710 0.00003 0.00000 0.00013 0.00013 2.06723 R8 2.06373 0.00006 0.00000 0.00016 0.00016 2.06389 A1 2.05709 0.00000 0.00000 -0.00082 -0.00084 2.05625 A2 2.11144 -0.00001 0.00000 -0.00556 -0.00558 2.10586 A3 2.10241 0.00001 0.00000 0.00430 0.00427 2.10668 A4 1.91875 -0.00002 0.00000 0.00020 0.00020 1.91895 A5 1.91937 -0.00001 0.00000 -0.00097 -0.00098 1.91839 A6 1.99913 0.00004 0.00000 0.00052 0.00052 1.99965 A7 1.82454 0.00002 0.00000 0.00169 0.00169 1.82623 A8 1.89314 -0.00001 0.00000 0.00357 0.00357 1.89671 A9 1.90058 -0.00002 0.00000 -0.00488 -0.00488 1.89570 A10 2.09161 0.00005 0.00000 0.00011 0.00008 2.09170 A11 2.11910 -0.00005 0.00000 -0.00004 -0.00006 2.11904 A12 2.07234 0.00000 0.00000 0.00012 0.00010 2.07244 D1 -2.55046 0.00001 0.00000 -0.12798 -0.12797 -2.67843 D2 -0.55069 0.00002 0.00000 -0.12638 -0.12638 -0.67707 D3 1.59616 0.00001 0.00000 -0.13320 -0.13320 1.46296 D4 0.76221 -0.00001 0.00000 -0.11353 -0.11353 0.64868 D5 2.76197 0.00000 0.00000 -0.11193 -0.11193 2.65004 D6 -1.37436 -0.00001 0.00000 -0.11875 -0.11875 -1.49311 D7 -3.14081 -0.00001 0.00000 -0.00547 -0.00547 3.13691 D8 -0.01664 0.00001 0.00000 0.00742 0.00742 -0.00921 D9 0.99197 0.00000 0.00000 -0.00882 -0.00883 0.98315 D10 -2.16704 0.00002 0.00000 0.00407 0.00406 -2.16298 D11 -0.98386 -0.00001 0.00000 -0.01015 -0.01015 -0.99401 D12 2.14031 0.00002 0.00000 0.00274 0.00274 2.14305 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.181798 0.001800 NO RMS Displacement 0.049598 0.001200 NO Predicted change in Energy= 1.064558D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.279383 -0.159060 -0.033139 2 1 0 -3.486935 -1.232104 -0.010289 3 1 0 -3.174439 0.319456 -1.010338 4 6 0 -2.919454 0.573231 1.216583 5 1 0 -3.206770 1.642625 1.125401 6 1 0 -3.524817 0.191317 2.066878 7 6 0 -1.462835 0.495547 1.590402 8 1 0 -1.103470 1.005400 2.489064 9 1 0 -0.748678 -0.065730 0.983958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093172 0.000000 3 H 1.093119 1.872189 0.000000 4 C 1.492516 2.255323 2.255791 0.000000 5 H 2.143258 3.103603 2.512608 1.111067 0.000000 6 H 2.143145 2.518369 3.099748 1.111451 1.758928 7 C 2.522745 3.105474 3.118404 1.505827 2.138533 8 H 3.528750 4.115106 4.123742 2.259154 2.586408 9 H 2.729041 3.137994 3.163843 2.274786 2.996781 6 7 8 9 6 H 0.000000 7 C 2.138073 0.000000 8 H 2.589188 1.093932 0.000000 9 H 2.990942 1.092166 1.881102 0.000000 Stoichiometry C3H6(3) 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 -1.274703 -0.215838 -0.000762 2 1 0 -1.703714 -0.591349 0.931956 3 1 0 -1.719867 -0.554855 -0.939807 4 6 0 0.012746 0.539186 0.003443 5 1 0 0.053596 1.223701 -0.870765 6 1 0 0.054970 1.210675 0.888114 7 6 0 1.245665 -0.325327 -0.003120 8 1 0 2.236158 0.139007 -0.005105 9 1 0 1.176611 -1.415307 -0.001758 --------------------------------------------------------------------- Rotational constants (GHZ): 35.3010089 9.3926286 8.2212133 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 13 alpha electrons 11 beta electrons nuclear repulsion energy 68.9344329251 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) of initial guess= 2.0513 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 and R2 integrals in memory in canonical form, NReq= 9950577. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB+HF-LYP) = -117.802814575 A.U. after 15 cycles Convg = 0.3772D-08 -V/T = 2.0086 S**2 = 2.0083 Annihilation of the first spin contaminant: S**2 before annihilation 2.0083, after 2.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 13 NBE= 11 NFC= 0 NFV= 0 NROrb= 72 NOA= 13 NOB= 11 NVA= 59 NVB= 61 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= 8946113. 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. 27 vectors were produced by pass 5. 12 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.51D-15 Conv= 1.00D-12. Inverted reduced A of dimension 177 with in-core refinement. Isotropic polarizability for W= 0.000000 32.04 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 0.000182274 -0.000023035 -0.000040641 2 1 -0.000045257 0.000005327 0.000024665 3 1 -0.000050380 0.000006735 0.000010887 4 6 0.000132513 -0.000030235 -0.000031862 5 1 -0.000055080 0.000033659 0.000037475 6 1 -0.000064829 0.000020423 0.000044311 7 6 -0.000098527 -0.000003735 -0.000032676 8 1 -0.000001320 -0.000006686 -0.000013288 9 1 0.000000607 -0.000002453 0.000001128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182274 RMS 0.000055597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103454 RMS 0.000035546 Search for a saddle point. Step number 8 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00010 0.00009 0.00667 0.00690 0.04427 Eigenvalues --- 0.04676 0.08047 0.09543 0.09917 0.10059 Eigenvalues --- 0.10823 0.13402 0.16798 0.28103 0.30586 Eigenvalues --- 0.30954 0.34133 0.35769 0.36006 0.36015 Eigenvalues --- 0.362161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00155 0.00166 -0.00003 0.01028 -0.01055 R6 R7 R8 A1 A2 1 0.00038 0.00002 -0.00006 -0.00033 0.01291 A3 A4 A5 A6 A7 1 -0.01337 -0.01254 0.01261 0.00001 0.00031 A8 A9 A10 A11 A12 1 -0.01211 0.01177 -0.00013 0.00055 0.00026 D1 D2 D3 D4 D5 1 0.28380 0.28421 0.30948 0.28888 0.28929 D6 D7 D8 D9 D10 1 0.31456 0.16131 0.33850 0.18703 0.36421 D11 D12 1 0.18683 0.36402 RFO step: Lambda0=2.243566966D-07 Lambda=-1.05579572D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00882739 RMS(Int)= 0.00006630 Iteration 2 RMS(Cart)= 0.00006377 RMS(Int)= 0.00000460 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06579 0.00000 0.00000 -0.00014 -0.00014 2.06566 R2 2.06569 -0.00001 0.00000 -0.00004 -0.00004 2.06566 R3 2.82045 -0.00001 0.00000 -0.00001 -0.00001 2.82044 R4 2.09961 0.00004 0.00000 0.00069 0.00069 2.10030 R5 2.10034 0.00006 0.00000 -0.00025 -0.00025 2.10008 R6 2.84560 -0.00010 0.00000 -0.00045 -0.00045 2.84515 R7 2.06723 -0.00002 0.00000 -0.00004 -0.00004 2.06719 R8 2.06389 0.00000 0.00000 0.00000 0.00000 2.06390 A1 2.05625 0.00001 0.00000 0.00057 0.00056 2.05681 A2 2.10586 -0.00002 0.00000 0.00080 0.00079 2.10664 A3 2.10668 0.00002 0.00000 -0.00002 -0.00003 2.10665 A4 1.91895 0.00003 0.00000 -0.00035 -0.00035 1.91860 A5 1.91839 0.00002 0.00000 0.00065 0.00065 1.91904 A6 1.99965 -0.00009 0.00000 -0.00027 -0.00027 1.99938 A7 1.82623 -0.00005 0.00000 -0.00076 -0.00076 1.82547 A8 1.89671 0.00004 0.00000 -0.00019 -0.00019 1.89652 A9 1.89570 0.00004 0.00000 0.00088 0.00088 1.89658 A10 2.09170 0.00001 0.00000 0.00024 0.00023 2.09193 A11 2.11904 -0.00001 0.00000 -0.00015 -0.00016 2.11888 A12 2.07244 0.00000 0.00000 -0.00006 -0.00007 2.07237 D1 -2.67843 0.00004 0.00000 0.01860 0.01860 -2.65983 D2 -0.67707 0.00002 0.00000 0.01786 0.01786 -0.65921 D3 1.46296 0.00003 0.00000 0.01932 0.01933 1.48229 D4 0.64868 -0.00002 0.00000 0.00996 0.00996 0.65864 D5 2.65004 -0.00004 0.00000 0.00921 0.00921 2.65925 D6 -1.49311 -0.00003 0.00000 0.01068 0.01068 -1.48243 D7 3.13691 0.00000 0.00000 0.00793 0.00793 -3.13835 D8 -0.00921 0.00000 0.00000 0.01666 0.01666 0.00744 D9 0.98315 -0.00001 0.00000 0.00873 0.00873 0.99187 D10 -2.16298 -0.00001 0.00000 0.01745 0.01745 -2.14552 D11 -0.99401 0.00000 0.00000 0.00926 0.00926 -0.98475 D12 2.14305 0.00000 0.00000 0.01799 0.01799 2.16104 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.028372 0.001800 NO RMS Displacement 0.008826 0.001200 NO Predicted change in Energy=-4.154560D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.277799 -0.160818 -0.032724 2 1 0 -3.501949 -1.230395 -0.007697 3 1 0 -3.163660 0.314200 -1.010576 4 6 0 -2.918986 0.572016 1.216997 5 1 0 -3.206922 1.641542 1.124905 6 1 0 -3.524886 0.191159 2.067208 7 6 0 -1.462556 0.495657 1.590861 8 1 0 -1.104835 0.999615 2.493470 9 1 0 -0.745187 -0.052294 0.976078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093099 0.000000 3 H 1.093099 1.872426 0.000000 4 C 1.492513 2.255750 2.255752 0.000000 5 H 2.143275 3.101267 2.514754 1.111430 0.000000 6 H 2.143514 2.515268 3.101351 1.111317 1.758593 7 C 2.522319 3.113482 3.113544 1.505587 2.138453 8 H 3.528460 4.120065 4.121515 2.259063 2.589172 9 H 2.728293 3.155229 3.151209 2.274468 2.991884 6 7 8 9 6 H 0.000000 7 C 2.138418 0.000000 8 H 2.586880 1.093911 0.000000 9 H 2.996091 1.092166 1.881047 0.000000 Stoichiometry C3H6(3) 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 1.274259 -0.216600 -0.000566 2 1 0 1.713535 -0.568922 -0.937461 3 1 0 1.713540 -0.572527 0.934962 4 6 0 -0.012869 0.538976 0.000890 5 1 0 -0.054014 1.215464 0.881768 6 1 0 -0.054202 1.219375 -0.876820 7 6 0 -1.245720 -0.325239 -0.000872 8 1 0 -2.236237 0.138994 -0.003064 9 1 0 -1.176640 -1.415208 0.003902 --------------------------------------------------------------------- Rotational constants (GHZ): 35.3115918 9.3925319 8.2218086 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 13 alpha electrons 11 beta electrons nuclear repulsion energy 68.9361406045 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) of initial guess= 2.0512 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 and R2 integrals in memory in canonical form, NReq= 9950577. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB+HF-LYP) = -117.802814988 A.U. after 15 cycles Convg = 0.3787D-08 -V/T = 2.0086 S**2 = 2.0083 Annihilation of the first spin contaminant: S**2 before annihilation 2.0083, after 2.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 13 NBE= 11 NFC= 0 NFV= 0 NROrb= 72 NOA= 13 NOB= 11 NVA= 59 NVB= 61 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= 8946113. 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. 27 vectors were produced by pass 5. 12 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.27D-15 Conv= 1.00D-12. Inverted reduced A of dimension 177 with in-core refinement. Isotropic polarizability for W= 0.000000 32.04 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 0.000004858 -0.000002303 -0.000001383 2 1 0.000001660 -0.000001284 -0.000001292 3 1 0.000003634 -0.000001239 -0.000001714 4 6 0.000001864 -0.000001941 0.000000459 5 1 -0.000003972 0.000000995 -0.000002119 6 1 -0.000000793 -0.000000778 -0.000001778 7 6 -0.000004881 0.000002361 0.000003341 8 1 -0.000003018 0.000002594 0.000001957 9 1 0.000000649 0.000001596 0.000002530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004881 RMS 0.000002413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002375 RMS 0.000000879 Search for a saddle point. Step number 9 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00011 0.00008 0.00668 0.00680 0.04427 Eigenvalues --- 0.04677 0.08047 0.09543 0.09911 0.10059 Eigenvalues --- 0.10827 0.13399 0.16800 0.28125 0.30566 Eigenvalues --- 0.30941 0.34139 0.35774 0.36020 0.36021 Eigenvalues --- 0.362151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00171 0.00172 0.00003 0.01033 -0.01035 R6 R7 R8 A1 A2 1 -0.00003 0.00001 0.00005 -0.00001 0.01398 A3 A4 A5 A6 A7 1 -0.01402 -0.01185 0.01171 0.00007 0.00013 A8 A9 A10 A11 A12 1 -0.01259 0.01252 -0.00005 -0.00032 -0.00020 D1 D2 D3 D4 D5 1 0.30741 0.30748 0.33311 0.30783 0.30790 D6 D7 D8 D9 D10 1 0.33353 0.14868 0.30738 0.17380 0.33250 D11 D12 1 0.17367 0.33238 RFO step: Lambda0=8.952533608D-09 Lambda=-1.26925188D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00236779 RMS(Int)= 0.00000647 Iteration 2 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R2 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R3 2.82044 0.00000 0.00000 0.00000 0.00000 2.82044 R4 2.10030 0.00000 0.00000 -0.00011 -0.00011 2.10019 R5 2.10008 0.00000 0.00000 0.00011 0.00011 2.10020 R6 2.84515 0.00000 0.00000 -0.00001 -0.00001 2.84514 R7 2.06719 0.00000 0.00000 0.00000 0.00000 2.06719 R8 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 A1 2.05681 0.00000 0.00000 0.00001 0.00001 2.05681 A2 2.10664 0.00000 0.00000 0.00001 0.00001 2.10666 A3 2.10665 0.00000 0.00000 0.00001 0.00001 2.10665 A4 1.91860 0.00000 0.00000 0.00023 0.00023 1.91883 A5 1.91904 0.00000 0.00000 -0.00023 -0.00023 1.91881 A6 1.99938 0.00000 0.00000 0.00000 0.00000 1.99938 A7 1.82547 0.00000 0.00000 -0.00001 -0.00001 1.82546 A8 1.89652 0.00000 0.00000 0.00004 0.00004 1.89655 A9 1.89658 0.00000 0.00000 -0.00003 -0.00003 1.89655 A10 2.09193 0.00000 0.00000 0.00002 0.00001 2.09194 A11 2.11888 0.00000 0.00000 0.00000 -0.00001 2.11887 A12 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 D1 -2.65983 0.00000 0.00000 0.00043 0.00043 -2.65940 D2 -0.65921 0.00000 0.00000 0.00042 0.00042 -0.65879 D3 1.48229 0.00000 0.00000 0.00020 0.00020 1.48249 D4 0.65864 0.00000 0.00000 0.00026 0.00026 0.65889 D5 2.65925 0.00000 0.00000 0.00025 0.00025 2.65950 D6 -1.48243 0.00000 0.00000 0.00003 0.00003 -1.48240 D7 -3.13835 0.00000 0.00000 -0.00340 -0.00340 3.14144 D8 0.00744 0.00000 0.00000 -0.00778 -0.00778 -0.00034 D9 0.99187 0.00000 0.00000 -0.00373 -0.00373 0.98814 D10 -2.14552 0.00000 0.00000 -0.00811 -0.00811 -2.15364 D11 -0.98475 0.00000 0.00000 -0.00373 -0.00373 -0.98847 D12 2.16104 0.00000 0.00000 -0.00811 -0.00811 2.15293 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.007953 0.001800 NO RMS Displacement 0.002368 0.001200 NO Predicted change in Energy=-1.869622D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0931 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4925 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1114 -DE/DX = 0.0 ! ! R5 R(4,6) 1.1113 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5056 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0939 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0922 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.8464 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.7017 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.7019 -DE/DX = 0.0 ! ! A4 A(1,4,5) 109.9276 -DE/DX = 0.0 ! ! A5 A(1,4,6) 109.9531 -DE/DX = 0.0 ! ! A6 A(1,4,7) 114.5559 -DE/DX = 0.0 ! ! A7 A(5,4,6) 104.5918 -DE/DX = 0.0 ! ! A8 A(5,4,7) 108.6623 -DE/DX = 0.0 ! ! A9 A(6,4,7) 108.6661 -DE/DX = 0.0 ! ! A10 A(4,7,8) 119.8586 -DE/DX = 0.0 ! ! A11 A(4,7,9) 121.4029 -DE/DX = 0.0 ! ! A12 A(8,7,9) 118.7381 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -152.397 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -37.7701 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 84.9288 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 37.737 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 152.3639 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -84.9372 -DE/DX = 0.0 ! ! D7 D(1,4,7,8) 180.186 -DE/DX = 0.0 ! ! D8 D(1,4,7,9) 0.4264 -DE/DX = 0.0 ! ! D9 D(5,4,7,8) 56.8301 -DE/DX = 0.0 ! ! D10 D(5,4,7,9) -122.9295 -DE/DX = 0.0 ! ! D11 D(6,4,7,8) -56.4219 -DE/DX = 0.0 ! ! D12 D(6,4,7,9) 123.8185 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.277799 -0.160818 -0.032724 2 1 0 -3.501949 -1.230395 -0.007697 3 1 0 -3.163660 0.314200 -1.010576 4 6 0 -2.918986 0.572016 1.216997 5 1 0 -3.206922 1.641542 1.124905 6 1 0 -3.524886 0.191159 2.067208 7 6 0 -1.462556 0.495657 1.590861 8 1 0 -1.104835 0.999615 2.493470 9 1 0 -0.745187 -0.052294 0.976078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093099 0.000000 3 H 1.093099 1.872426 0.000000 4 C 1.492513 2.255750 2.255752 0.000000 5 H 2.143275 3.101267 2.514754 1.111430 0.000000 6 H 2.143514 2.515268 3.101351 1.111317 1.758593 7 C 2.522319 3.113482 3.113544 1.505587 2.138453 8 H 3.528460 4.120065 4.121515 2.259063 2.589172 9 H 2.728293 3.155229 3.151209 2.274468 2.991884 6 7 8 9 6 H 0.000000 7 C 2.138418 0.000000 8 H 2.586880 1.093911 0.000000 9 H 2.996091 1.092166 1.881047 0.000000 Stoichiometry C3H6(3) 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 1.274259 -0.216600 -0.000566 2 1 0 1.713535 -0.568922 -0.937461 3 1 0 1.713540 -0.572527 0.934962 4 6 0 -0.012869 0.538976 0.000890 5 1 0 -0.054014 1.215464 0.881768 6 1 0 -0.054202 1.219375 -0.876820 7 6 0 -1.245720 -0.325239 -0.000872 8 1 0 -2.236237 0.138994 -0.003064 9 1 0 -1.176640 -1.415208 0.003902 --------------------------------------------------------------------- Rotational constants (GHZ): 35.3115918 9.3925319 8.2218086 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 3-A. Alpha occ. eigenvalues -- -10.19769 -10.19402 -10.19292 -0.78726 -0.66819 Alpha occ. eigenvalues -- -0.57962 -0.45778 -0.44376 -0.40056 -0.36822 Alpha occ. eigenvalues -- -0.36363 -0.20997 -0.20292 Alpha virt. eigenvalues -- 0.07248 0.09820 0.10533 0.10570 0.14399 Alpha virt. eigenvalues -- 0.17157 0.22891 0.26002 0.41966 0.42764 Alpha virt. eigenvalues -- 0.45273 0.47222 0.48551 0.50221 0.51142 Alpha virt. eigenvalues -- 0.62144 0.62344 0.63059 0.65707 0.66445 Alpha virt. eigenvalues -- 0.67537 0.69980 0.70606 0.84818 0.94021 Alpha virt. eigenvalues -- 0.95693 0.98889 1.12581 1.12728 1.25296 Alpha virt. eigenvalues -- 1.35139 1.41195 1.43089 1.46157 1.46501 Alpha virt. eigenvalues -- 1.49414 1.55428 1.63028 1.63419 1.65616 Alpha virt. eigenvalues -- 1.68712 1.70039 1.74894 1.77622 1.78423 Alpha virt. eigenvalues -- 1.86306 1.98036 1.98316 2.05471 2.16094 Alpha virt. eigenvalues -- 2.17036 2.19460 2.23008 2.38614 2.49987 Alpha virt. eigenvalues -- 2.54414 2.56076 2.66533 2.67686 Beta occ. eigenvalues -- -10.19936 -10.17994 -10.17745 -0.76584 -0.62713 Beta occ. eigenvalues -- -0.55726 -0.44576 -0.43158 -0.38381 -0.35465 Beta occ. eigenvalues -- -0.35382 Beta virt. eigenvalues -- -0.05112 -0.04435 0.07734 0.10920 0.11020 Beta virt. eigenvalues -- 0.11402 0.15078 0.17594 0.23936 0.26673 Beta virt. eigenvalues -- 0.43032 0.43159 0.47404 0.49506 0.50992 Beta virt. eigenvalues -- 0.55686 0.56878 0.62854 0.63520 0.64628 Beta virt. eigenvalues -- 0.66601 0.67465 0.68452 0.71115 0.72057 Beta virt. eigenvalues -- 0.87225 0.97142 0.99304 1.02337 1.13472 Beta virt. eigenvalues -- 1.14582 1.26855 1.37641 1.43019 1.44798 Beta virt. eigenvalues -- 1.46578 1.46885 1.50636 1.56122 1.65369 Beta virt. eigenvalues -- 1.65985 1.66918 1.69707 1.72606 1.77506 Beta virt. eigenvalues -- 1.79824 1.79973 1.89294 1.99916 2.00246 Beta virt. eigenvalues -- 2.06252 2.17177 2.17911 2.20084 2.23662 Beta virt. eigenvalues -- 2.39381 2.50810 2.55221 2.56880 2.67510 Beta virt. eigenvalues -- 2.68599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.971665 0.389026 0.388940 0.449484 -0.028281 -0.028325 2 H 0.389026 0.652820 -0.045968 -0.025234 0.008026 -0.012248 3 H 0.388940 -0.045968 0.652848 -0.025152 -0.012244 0.008019 4 C 0.449484 -0.025234 -0.025152 4.493194 0.369829 0.369879 5 H -0.028281 0.008026 -0.012244 0.369829 0.711444 -0.043143 6 H -0.028325 -0.012248 0.008019 0.369879 -0.043143 0.711400 7 C -0.067014 0.000880 0.000842 0.437551 -0.037440 -0.037250 8 H 0.007150 -0.000169 -0.000172 -0.017265 -0.002989 -0.003107 9 H -0.004376 0.001160 0.001216 -0.033500 0.005546 0.005644 7 8 9 1 C -0.067014 0.007150 -0.004376 2 H 0.000880 -0.000169 0.001160 3 H 0.000842 -0.000172 0.001216 4 C 0.437551 -0.017265 -0.033500 5 H -0.037440 -0.002989 0.005546 6 H -0.037250 -0.003107 0.005644 7 C 5.008196 0.374011 0.391109 8 H 0.374011 0.662879 -0.041774 9 H 0.391109 -0.041774 0.650230 Mulliken atomic charges: 1 1 C -0.078268 2 H 0.031708 3 H 0.031670 4 C -0.018786 5 H 0.029252 6 H 0.029129 7 C -0.070886 8 H 0.021436 9 H 0.024744 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014890 2 H 0.000000 3 H 0.000000 4 C 0.039595 5 H 0.000000 6 H 0.000000 7 C -0.024706 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.118654 0.005917 0.005981 -0.027507 -0.006476 -0.006310 2 H 0.005917 -0.048488 0.003237 -0.001310 0.000665 -0.000828 3 H 0.005981 0.003237 -0.048558 -0.001297 -0.000817 0.000647 4 C -0.027507 -0.001310 -0.001297 -0.102211 0.014852 0.014778 5 H -0.006476 0.000665 -0.000817 0.014852 0.096396 -0.016141 6 H -0.006310 -0.000828 0.000647 0.014778 -0.016141 0.095333 7 C -0.041875 0.001009 0.000962 -0.013352 -0.034800 -0.034491 8 H 0.002647 0.000037 0.000037 -0.003112 0.002028 0.002073 9 H 0.008234 0.000075 0.000077 -0.000806 0.000285 0.000303 7 8 9 1 C -0.041875 0.002647 0.008234 2 H 0.001009 0.000037 0.000075 3 H 0.000962 0.000037 0.000077 4 C -0.013352 -0.003112 -0.000806 5 H -0.034800 0.002028 0.000285 6 H -0.034491 0.002073 0.000303 7 C 1.223962 -0.006945 -0.000940 8 H -0.006945 -0.029427 0.006499 9 H -0.000940 0.006499 -0.052326 Mulliken atomic spin densities: 1 1 C 1.059265 2 H -0.039686 3 H -0.039732 4 C -0.119966 5 H 0.055992 6 H 0.055363 7 C 1.093528 8 H -0.026163 9 H -0.038601 Sum of Mulliken spin densities= 2.00000 APT atomic charges: 1 1 C -0.033202 2 H 0.011702 3 H 0.011696 4 C 0.106094 5 H -0.039819 6 H -0.039741 7 C -0.030416 8 H -0.008058 9 H 0.021745 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009804 2 H 0.000000 3 H 0.000000 4 C 0.026534 5 H 0.000000 6 H 0.000000 7 C -0.016730 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 198.7494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0332 Y= 0.1799 Z= 0.0030 Tot= 0.1830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7726 YY= -20.1086 ZZ= -20.3182 XY= -0.7856 XZ= -0.0022 YZ= -0.0075 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3728 YY= 0.2912 ZZ= 0.0816 XY= -0.7856 XZ= -0.0022 YZ= -0.0075 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2700 YYY= 0.1613 ZZZ= 0.0062 XYY= -0.9238 XXY= -0.5081 XXZ= -0.0057 XZZ= 2.3244 YZZ= 0.6407 YYZ= 0.0078 XYZ= 0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.5157 YYYY= -60.7908 ZZZZ= -36.0782 XXXY= -5.2561 XXXZ= 0.0094 YYYX= 1.0620 YYYZ= -0.0245 ZZZX= -0.0134 ZZZY= -0.0022 XXYY= -40.8344 XXZZ= -36.2457 YYZZ= -15.8830 XXYZ= -0.0154 YYXZ= -0.0032 ZZXY= -1.7306 N-N= 6.893614060453D+01 E-N=-4.100044585246D+02 KE= 1.168040520031D+02 Exact polarizability: 38.153 -1.619 30.990 0.008 -0.017 26.971 Approx polarizability: 45.411 -1.901 40.512 0.014 -0.020 36.304 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.13351 75.04280 26.77714 25.03158 2 H(1) -0.01307 -29.20769 -10.42203 -9.74264 3 H(1) -0.01307 -29.21935 -10.42619 -9.74653 4 C(13) -0.05393 -30.31601 -10.81751 -10.11233 5 H(1) 0.02764 61.76675 22.03991 20.60317 6 H(1) 0.02736 61.13778 21.81548 20.39337 7 C(13) 0.20852 117.20587 41.82197 39.09567 8 H(1) -0.00904 -20.20809 -7.21075 -6.74069 9 H(1) -0.01405 -31.39058 -11.20094 -10.47077 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.030740 0.576159 -0.545419 2 Atom -0.019794 -0.013864 0.033658 3 Atom -0.019824 -0.013535 0.033359 4 Atom 0.020739 -0.008685 -0.012054 5 Atom 0.004756 0.006364 -0.011121 6 Atom 0.004713 0.006537 -0.011250 7 Atom -0.491504 -0.564701 1.056205 8 Atom 0.055806 -0.047374 -0.008432 9 Atom -0.063928 0.076505 -0.012577 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.753450 0.001535 0.002221 2 Atom 0.012523 -0.053942 0.039818 3 Atom 0.012305 0.053991 -0.040008 4 Atom 0.012347 0.000085 0.000171 5 Atom -0.000096 -0.003910 0.013626 6 Atom -0.000093 0.003864 -0.013537 7 Atom 0.024256 -0.003247 0.005079 8 Atom -0.060563 0.000176 0.000065 9 Atom -0.001739 -0.000148 -0.000428 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5454 -73.191 -26.116 -24.414 -0.0050 0.0014 1.0000 1 C(13) Bbb -0.5396 -72.403 -25.835 -24.151 0.8287 -0.5596 0.0049 Bcc 1.0850 145.593 51.951 48.565 0.5596 0.8287 0.0017 Baa -0.0722 -38.502 -13.738 -12.843 0.6733 -0.5102 0.5352 2 H(1) Bbb -0.0040 -2.125 -0.758 -0.709 0.5986 0.8010 0.0105 Bcc 0.0761 40.627 14.497 13.552 -0.4340 0.3133 0.8447 Baa -0.0722 -38.504 -13.739 -12.843 0.6735 -0.5079 -0.5371 3 H(1) Bbb -0.0040 -2.128 -0.759 -0.710 0.5985 0.8011 -0.0071 Bcc 0.0762 40.632 14.499 13.553 0.4339 -0.3167 0.8435 Baa -0.0132 -1.771 -0.632 -0.591 -0.3394 0.9336 -0.1147 4 C(13) Bbb -0.0120 -1.616 -0.576 -0.539 -0.0427 0.1065 0.9934 Bcc 0.0252 3.386 1.208 1.130 0.9397 0.3421 0.0037 Baa -0.0191 -10.165 -3.627 -3.391 0.1414 -0.4673 0.8727 5 H(1) Bbb 0.0048 2.572 0.918 0.858 0.9675 0.2521 -0.0218 Bcc 0.0142 7.594 2.710 2.533 -0.2098 0.8474 0.4878 Baa -0.0190 -10.154 -3.623 -3.387 -0.1406 0.4629 0.8752 6 H(1) Bbb 0.0048 2.556 0.912 0.853 0.9688 0.2467 0.0252 Bcc 0.0142 7.598 2.711 2.534 -0.2042 0.8514 -0.4831 Baa -0.5720 -76.761 -27.390 -25.605 -0.2885 0.9575 -0.0036 7 C(13) Bbb -0.4842 -64.975 -23.185 -21.673 0.9575 0.2886 0.0011 Bcc 1.0562 141.736 50.575 47.278 -0.0020 0.0031 1.0000 Baa -0.0753 -40.199 -14.344 -13.409 0.4192 0.9079 -0.0020 8 H(1) Bbb -0.0084 -4.499 -1.605 -1.501 -0.0005 0.0024 1.0000 Bcc 0.0838 44.698 15.949 14.910 0.9079 -0.4192 0.0014 Baa -0.0640 -34.121 -12.175 -11.381 0.9999 0.0124 0.0030 9 H(1) Bbb -0.0126 -6.711 -2.395 -2.239 -0.0030 0.0047 1.0000 Bcc 0.0765 40.832 14.570 13.620 -0.0124 0.9999 -0.0048 --------------------------------------------------------------------------------- Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -52.9658 -0.0013 -0.0012 -0.0007 4.2947 9.0884 Low frequencies --- 20.4656 50.1770 340.5884 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.8825993 3.1596990 83.5168905 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 -- -52.4728 49.8322 340.5882 Red. masses -- 1.0150 1.1309 1.5798 Frc consts -- 0.0016 0.0017 0.1080 IR Inten -- 0.5823 6.7522 9.7951 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.03 0.10 0.02 0.00 2 1 0.31 0.47 -0.04 -0.27 -0.29 -0.05 0.41 0.42 0.00 3 1 -0.31 -0.47 -0.04 0.27 0.29 -0.05 0.41 0.42 0.01 4 6 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 -0.14 0.00 5 1 0.01 -0.01 0.00 0.02 -0.14 0.17 0.01 -0.12 -0.01 6 1 -0.01 0.01 0.00 -0.02 0.14 0.18 0.01 -0.12 0.01 7 6 0.00 0.00 0.01 0.00 0.00 -0.08 -0.14 0.05 0.00 8 1 0.00 0.00 -0.25 0.00 0.00 -0.38 -0.03 0.29 0.00 9 1 0.00 0.00 0.55 0.00 0.00 0.65 -0.39 0.03 0.00 4 5 6 A A A Frequencies -- 449.8269 523.3593 752.8586 Red. masses -- 1.1795 1.8078 1.1552 Frc consts -- 0.1406 0.2917 0.3858 IR Inten -- 34.0471 35.1525 0.2146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.17 0.18 0.00 0.00 0.00 -0.03 2 1 0.05 -0.01 0.05 -0.33 -0.53 0.02 0.34 -0.24 0.22 3 1 -0.05 0.01 0.05 -0.33 -0.53 -0.02 -0.34 0.23 0.22 4 6 0.00 0.00 -0.02 0.00 -0.08 0.00 0.00 0.00 -0.10 5 1 -0.06 -0.07 0.03 -0.05 -0.07 -0.01 0.14 -0.43 0.25 6 1 0.06 0.07 0.03 -0.05 -0.08 0.01 -0.14 0.43 0.25 7 6 0.00 0.00 -0.12 -0.08 -0.01 0.00 0.00 0.00 0.06 8 1 0.00 0.00 0.90 0.01 0.20 0.00 0.00 0.00 -0.03 9 1 0.00 0.00 0.39 -0.31 -0.02 0.00 0.00 0.00 -0.06 7 8 9 A A A Frequencies -- 890.0091 1016.7367 1039.6764 Red. masses -- 1.7486 1.3690 2.6731 Frc consts -- 0.8161 0.8338 1.7024 IR Inten -- 0.2973 0.0044 0.0840 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.05 0.00 0.00 0.00 -0.09 0.02 -0.06 0.00 2 1 0.14 -0.11 0.01 0.36 -0.19 0.15 0.05 0.01 -0.01 3 1 0.14 -0.12 -0.02 -0.35 0.19 0.15 0.08 0.00 0.00 4 6 0.00 0.09 0.00 0.00 0.01 0.14 0.14 0.26 -0.01 5 1 0.17 0.09 0.00 0.41 0.34 -0.10 -0.08 0.14 0.05 6 1 0.17 0.09 0.00 -0.41 -0.33 -0.11 -0.05 0.17 -0.05 7 6 -0.19 0.01 0.00 0.00 0.00 -0.06 -0.10 -0.22 0.00 8 1 -0.48 -0.61 0.00 0.00 0.00 0.01 0.10 0.25 0.00 9 1 0.43 0.04 0.00 -0.01 0.00 0.01 -0.79 -0.28 0.00 10 11 12 A A A Frequencies -- 1098.4852 1240.5307 1303.0423 Red. masses -- 2.1759 1.1749 1.4061 Frc consts -- 1.5469 1.0652 1.4067 IR Inten -- 0.0108 0.5720 1.4470 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.13 0.00 0.00 0.00 0.10 -0.02 -0.01 0.00 2 1 0.23 -0.17 0.03 -0.25 0.16 -0.08 -0.11 0.08 -0.07 3 1 0.24 -0.17 -0.03 0.25 -0.16 -0.08 -0.11 0.08 0.07 4 6 -0.21 0.08 0.00 0.00 0.00 -0.07 0.18 -0.01 0.00 5 1 -0.56 0.12 -0.04 0.63 -0.07 0.02 -0.61 -0.19 0.08 6 1 -0.56 0.12 0.04 -0.62 0.07 0.02 -0.62 -0.19 -0.08 7 6 0.09 0.04 0.00 0.00 0.00 -0.02 -0.04 0.05 0.00 8 1 0.16 0.19 0.00 0.00 0.00 0.03 -0.13 -0.14 0.00 9 1 -0.03 0.05 0.00 0.00 0.00 -0.02 0.19 0.06 0.00 13 14 15 A A A Frequencies -- 1414.9155 1426.4257 1450.1446 Red. masses -- 1.1228 1.1285 1.2166 Frc consts -- 1.3244 1.3529 1.5073 IR Inten -- 1.5724 2.8578 0.5544 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 -0.02 0.02 0.00 -0.10 0.06 0.00 2 1 -0.21 0.15 -0.17 0.14 -0.09 0.11 0.39 -0.28 0.35 3 1 -0.21 0.15 0.17 0.14 -0.09 -0.11 0.39 -0.28 -0.35 4 6 0.00 -0.05 0.00 -0.03 0.05 0.00 0.06 -0.05 0.00 5 1 -0.03 0.25 -0.21 0.05 -0.42 0.34 -0.11 0.23 -0.21 6 1 -0.03 0.25 0.21 0.05 -0.42 -0.34 -0.12 0.23 0.21 7 6 0.07 0.05 0.00 0.07 0.05 0.00 0.01 0.01 0.00 8 1 -0.20 -0.51 0.00 -0.14 -0.37 0.00 -0.08 -0.16 0.00 9 1 -0.54 0.00 0.00 -0.40 0.01 0.00 -0.12 0.00 0.00 16 17 18 A A A Frequencies -- 2941.7283 2959.1665 3129.7551 Red. masses -- 1.0572 1.0987 1.0504 Frc consts -- 5.3905 5.6687 6.0620 IR Inten -- 31.6463 24.5921 22.8363 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 -0.01 0.01 0.00 2 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.05 -0.04 -0.11 3 1 0.00 0.00 0.00 0.01 -0.01 0.02 0.05 -0.04 0.11 4 6 0.01 -0.07 0.00 0.00 0.00 0.09 0.00 0.00 0.00 5 1 -0.03 0.43 0.60 0.03 -0.42 -0.53 0.00 0.00 0.00 6 1 -0.03 0.39 -0.55 -0.03 0.45 -0.57 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 0.00 8 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.68 -0.33 0.00 9 1 0.00 -0.01 0.00 0.00 0.00 0.01 -0.05 0.63 0.00 19 20 21 A A A Frequencies -- 3136.2563 3245.5703 3248.7620 Red. masses -- 1.0511 1.1188 1.1192 Frc consts -- 6.0914 6.9437 6.9599 IR Inten -- 8.3019 11.6820 10.8138 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.00 0.00 0.00 0.10 0.00 0.00 0.00 2 1 -0.27 0.21 0.60 0.29 -0.23 -0.60 0.00 0.00 0.00 3 1 -0.27 0.21 -0.60 -0.29 0.23 -0.60 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 6 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 0.01 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.09 0.00 8 1 0.13 -0.06 0.00 0.00 0.00 0.00 0.57 -0.26 0.00 9 1 -0.01 0.11 0.00 0.00 0.00 0.00 0.05 -0.77 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 -- 51.10903 192.14640 219.50659 X 0.99983 -0.01843 -0.00003 Y 0.01843 0.99983 -0.00068 Z 0.00005 0.00068 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.69469 0.45077 0.39458 Rotational constants (GHZ): 35.31159 9.39253 8.22181 1 imaginary frequencies ignored. Zero-point vibrational energy 189354.9 (Joules/Mol) 45.25691 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.70 490.03 647.20 753.00 1083.19 (Kelvin) 1280.52 1462.86 1495.86 1580.47 1784.84 1874.78 2035.75 2052.31 2086.43 4232.49 4257.58 4503.01 4512.37 4669.65 4674.24 Zero-point correction= 0.072121 (Hartree/Particle) Thermal correction to Energy= 0.076918 Thermal correction to Enthalpy= 0.077862 Thermal correction to Gibbs Free Energy= 0.044708 Sum of electronic and zero-point Energies= -117.730694 Sum of electronic and thermal Energies= -117.725897 Sum of electronic and thermal Enthalpies= -117.724953 Sum of electronic and thermal Free Energies= -117.758107 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.267 14.929 69.778 Electronic 0.000 0.000 2.183 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 22.293 Vibrational 46.489 8.967 8.166 Vibration 1 0.595 1.978 4.824 Vibration 2 0.720 1.594 1.209 Vibration 3 0.809 1.361 0.796 Vibration 4 0.878 1.198 0.602 Q Log10(Q) Ln(Q) Total Bot 0.272658D-20 -20.564382 -47.351238 Total V=0 0.406562D+13 12.609127 29.033587 Vib (Bot) 0.510276D-32 -32.292195 -74.355526 Vib (Bot) 1 0.414845D+01 0.617886 1.422734 Vib (Bot) 2 0.544987D+00 -0.263614 -0.606994 Vib (Bot) 3 0.381283D+00 -0.418753 -0.964213 Vib (Bot) 4 0.307468D+00 -0.512200 -1.179385 Vib (V=0) 0.760875D+01 0.881313 2.029299 Vib (V=0) 1 0.467847D+01 0.670104 1.542972 Vib (V=0) 2 0.123960D+01 0.093282 0.214790 Vib (V=0) 3 0.112879D+01 0.052613 0.121146 Vib (V=0) 4 0.108697D+01 0.036218 0.083396 Electronic 0.300000D+01 0.477121 1.098612 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.166202D+05 4.220635 9.718372 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 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LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 34 minutes 20.2 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 3 12:28:31 2009.