Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/261925/Gau-908423.inp" -scrdir="/scratch/webmo-1704971/261925/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 908424. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 12-May-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- C3H6(+1) isomer 2 Cs -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 2 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.43909 B2 1.08621 B3 1.10051 B4 1.43909 B5 1.08621 B6 1.10051 B7 1.18308 B8 1.14792 A1 118.70053 A2 122.79968 A3 126.0965 A4 118.70053 A5 122.79968 A6 100.40018 A7 114.10155 D1 175.67891 D2 178.00551 D3 -178.00551 D4 6.31558 D5 -70.83508 D6 26.38572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4391 estimate D2E/DX2 ! ! R2 R(1,5) 1.4391 estimate D2E/DX2 ! ! R3 R(1,8) 1.1831 estimate D2E/DX2 ! ! R4 R(1,9) 1.1479 estimate D2E/DX2 ! ! R5 R(2,3) 1.0862 estimate D2E/DX2 ! ! R6 R(2,4) 1.1005 estimate D2E/DX2 ! ! R7 R(5,6) 1.0862 estimate D2E/DX2 ! ! R8 R(5,7) 1.1005 estimate D2E/DX2 ! ! A1 A(2,1,5) 126.0965 estimate D2E/DX2 ! ! A2 A(2,1,8) 100.4002 estimate D2E/DX2 ! ! A3 A(2,1,9) 114.1016 estimate D2E/DX2 ! ! A4 A(5,1,8) 100.4002 estimate D2E/DX2 ! ! A5 A(5,1,9) 114.1016 estimate D2E/DX2 ! ! A6 A(8,1,9) 92.2428 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.7005 estimate D2E/DX2 ! ! A8 A(1,2,4) 122.7997 estimate D2E/DX2 ! ! A9 A(3,2,4) 118.3632 estimate D2E/DX2 ! ! A10 A(1,5,6) 118.7005 estimate D2E/DX2 ! ! A11 A(1,5,7) 122.7997 estimate D2E/DX2 ! ! A12 A(6,5,7) 118.3632 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 178.0055 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -6.3156 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -70.8351 estimate D2E/DX2 ! ! D4 D(8,1,2,4) 104.8438 estimate D2E/DX2 ! ! D5 D(9,1,2,3) 26.3857 estimate D2E/DX2 ! ! D6 D(9,1,2,4) -157.9354 estimate D2E/DX2 ! ! D7 D(2,1,5,6) -178.0055 estimate D2E/DX2 ! ! D8 D(2,1,5,7) 6.3156 estimate D2E/DX2 ! ! D9 D(8,1,5,6) 70.8351 estimate D2E/DX2 ! ! D10 D(8,1,5,7) -104.8438 estimate D2E/DX2 ! ! D11 D(9,1,5,6) -26.3857 estimate D2E/DX2 ! ! D12 D(9,1,5,7) 157.9354 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 42 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.439090 3 1 0 0.952760 0.000000 1.960722 4 1 0 -0.922427 0.069699 2.035241 5 6 0 -1.162117 -0.040470 -0.847835 6 1 0 -1.021564 -0.068755 -1.924542 7 1 0 -2.188431 0.025611 -0.456123 8 1 0 0.382011 1.099153 -0.213573 9 1 0 0.938682 -0.465674 -0.468757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439090 0.000000 3 H 2.179950 1.086210 0.000000 4 H 2.235606 1.100512 1.877961 0.000000 5 C 1.439090 2.565576 3.516012 2.895119 0.000000 6 H 2.179950 3.516012 4.358665 3.963442 1.086210 7 H 2.235606 2.895119 3.963442 2.794924 1.100512 8 H 1.183082 2.021228 2.502289 2.796158 2.021228 9 H 1.147915 2.176661 2.473746 3.165494 2.176661 6 7 8 9 6 H 0.000000 7 H 1.877961 0.000000 8 H 2.502289 2.796158 0.000000 9 H 2.473746 3.165494 1.680383 0.000000 Stoichiometry C3H6(1+,2) Framework group CS[SG(CH2),X(C2H4)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030181 -0.411895 0.000000 2 6 0 -0.030181 0.240358 1.282788 3 1 0 -0.063340 -0.371982 2.179332 4 1 0 0.071580 1.330138 1.397462 5 6 0 -0.030181 0.240358 -1.282788 6 1 0 -0.063340 -0.371982 -2.179332 7 1 0 0.071580 1.330138 -1.397462 8 1 0 1.055012 -0.883108 0.000000 9 1 0 -0.528242 -1.446131 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 43.5503521 9.2815685 8.0015359 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 69.7987696015 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 7.44D-05 NBF= 68 49 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 68 49 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (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") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (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 2-A". Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=35807988. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -117.554454506 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7688 S= 0.5094 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7688, after 0.7501 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (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") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (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 2-A". Alpha occ. eigenvalues -- -10.46126 -10.46125 -10.45169 -1.06774 -0.94003 Alpha occ. eigenvalues -- -0.82576 -0.72331 -0.69161 -0.67320 -0.63822 Alpha occ. eigenvalues -- -0.61326 -0.45658 Alpha virt. eigenvalues -- -0.36112 -0.17507 -0.13826 -0.13306 -0.13070 Alpha virt. eigenvalues -- -0.09959 -0.09115 -0.08567 -0.05965 -0.05657 Alpha virt. eigenvalues -- -0.05296 -0.04680 -0.01996 -0.01677 -0.00970 Alpha virt. eigenvalues -- 0.02719 0.03192 0.05020 0.06448 0.08712 Alpha virt. eigenvalues -- 0.10762 0.19369 0.22681 0.22800 0.25418 Alpha virt. eigenvalues -- 0.25932 0.28147 0.31930 0.33123 0.33433 Alpha virt. eigenvalues -- 0.34203 0.35602 0.39711 0.40741 0.44042 Alpha virt. eigenvalues -- 0.44203 0.45209 0.48506 0.50039 0.52690 Alpha virt. eigenvalues -- 0.57114 0.62210 0.65371 0.73672 0.77240 Alpha virt. eigenvalues -- 0.80932 0.85620 0.91955 0.92336 0.99863 Alpha virt. eigenvalues -- 1.03607 1.09431 1.11268 1.16783 1.45894 Alpha virt. eigenvalues -- 1.46637 1.47087 1.51784 1.52062 1.65865 Alpha virt. eigenvalues -- 1.67040 1.69486 1.83754 1.84463 1.89601 Alpha virt. eigenvalues -- 1.90144 1.96579 2.02295 2.15853 2.17293 Alpha virt. eigenvalues -- 2.21466 2.24768 2.41121 2.41233 2.45454 Alpha virt. eigenvalues -- 2.48927 2.55459 2.58869 2.62183 2.63563 Alpha virt. eigenvalues -- 2.83224 2.86126 2.88871 2.89600 2.99208 Alpha virt. eigenvalues -- 2.99520 3.02403 3.07435 3.13954 3.19938 Alpha virt. eigenvalues -- 3.26220 3.27414 3.30180 3.34805 3.36402 Alpha virt. eigenvalues -- 3.44754 3.53455 3.73461 3.84073 3.87249 Alpha virt. eigenvalues -- 4.25513 4.52227 23.58084 23.62511 23.66026 Beta occ. eigenvalues -- -10.45318 -10.45232 -10.45223 -1.05661 -0.91442 Beta occ. eigenvalues -- -0.81688 -0.71844 -0.68516 -0.66500 -0.63188 Beta occ. eigenvalues -- -0.61071 Beta virt. eigenvalues -- -0.33565 -0.30621 -0.17490 -0.13781 -0.13137 Beta virt. eigenvalues -- -0.12736 -0.09809 -0.08611 -0.08436 -0.05841 Beta virt. eigenvalues -- -0.04856 -0.04790 -0.04284 -0.02020 -0.00795 Beta virt. eigenvalues -- -0.00579 0.02945 0.03343 0.05261 0.06900 Beta virt. eigenvalues -- 0.08687 0.11132 0.19474 0.22845 0.22862 Beta virt. eigenvalues -- 0.26389 0.26782 0.29527 0.32778 0.34969 Beta virt. eigenvalues -- 0.36023 0.36333 0.36462 0.40085 0.41295 Beta virt. eigenvalues -- 0.44516 0.44657 0.45223 0.50620 0.50799 Beta virt. eigenvalues -- 0.53551 0.58581 0.63203 0.66212 0.73952 Beta virt. eigenvalues -- 0.77940 0.81870 0.86103 0.92888 0.93365 Beta virt. eigenvalues -- 1.00267 1.03788 1.10122 1.12582 1.17035 Beta virt. eigenvalues -- 1.45767 1.47233 1.47238 1.52030 1.52155 Beta virt. eigenvalues -- 1.66394 1.67057 1.69356 1.83234 1.84862 Beta virt. eigenvalues -- 1.89638 1.90307 1.96779 2.02176 2.16092 Beta virt. eigenvalues -- 2.17405 2.21579 2.24911 2.40929 2.41542 Beta virt. eigenvalues -- 2.45098 2.52586 2.55583 2.59437 2.63671 Beta virt. eigenvalues -- 2.66156 2.84945 2.87962 2.89960 2.91334 Beta virt. eigenvalues -- 3.01196 3.03355 3.04981 3.10456 3.14653 Beta virt. eigenvalues -- 3.21374 3.27738 3.29254 3.30903 3.35762 Beta virt. eigenvalues -- 3.37302 3.48115 3.55512 3.73482 3.85034 Beta virt. eigenvalues -- 3.88069 4.25940 4.53121 23.59148 23.62404 Beta virt. eigenvalues -- 23.67064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.150949 0.216132 -0.032381 -0.031985 0.216132 -0.032381 2 C 0.216132 5.055336 0.395151 0.393081 0.066943 0.010244 3 H -0.032381 0.395151 0.445123 -0.015734 0.010244 -0.000117 4 H -0.031985 0.393081 -0.015734 0.448865 0.003037 -0.000017 5 C 0.216132 0.066943 0.010244 0.003037 5.055336 0.395151 6 H -0.032381 0.010244 -0.000117 -0.000017 0.395151 0.445123 7 H -0.031985 0.003037 -0.000017 0.001986 0.393081 -0.015734 8 H 0.383257 -0.039184 -0.000657 0.001890 -0.039184 -0.000657 9 H 0.362478 -0.018715 -0.002492 0.002660 -0.018715 -0.002492 7 8 9 1 C -0.031985 0.383257 0.362478 2 C 0.003037 -0.039184 -0.018715 3 H -0.000017 -0.000657 -0.002492 4 H 0.001986 0.001890 0.002660 5 C 0.393081 -0.039184 -0.018715 6 H -0.015734 -0.000657 -0.002492 7 H 0.448865 0.001890 0.002660 8 H 0.001890 0.375409 -0.005470 9 H 0.002660 -0.005470 0.432725 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.056227 0.010967 0.000976 -0.000650 0.010967 0.000976 2 C 0.010967 0.650688 0.000012 -0.000928 -0.041482 -0.000961 3 H 0.000976 0.000012 -0.035082 0.002141 -0.000961 0.000022 4 H -0.000650 -0.000928 0.002141 -0.032198 0.002062 -0.000018 5 C 0.010967 -0.041482 -0.000961 0.002062 0.650688 0.000012 6 H 0.000976 -0.000961 0.000022 -0.000018 0.000012 -0.035082 7 H -0.000650 0.002062 -0.000018 -0.000026 -0.000928 0.002141 8 H -0.026635 0.007620 -0.000010 -0.000097 0.007620 -0.000010 9 H -0.003320 -0.000643 0.000187 -0.000088 -0.000643 0.000187 7 8 9 1 C -0.000650 -0.026635 -0.003320 2 C 0.002062 0.007620 -0.000643 3 H -0.000018 -0.000010 0.000187 4 H -0.000026 -0.000097 -0.000088 5 C -0.000928 0.007620 -0.000643 6 H 0.002141 -0.000010 0.000187 7 H -0.032198 -0.000097 -0.000088 8 H -0.000097 -0.044472 0.003183 9 H -0.000088 0.003183 -0.011887 Mulliken charges and spin densities: 1 2 1 C -0.200217 -0.063595 2 C -0.082024 0.627335 3 H 0.200880 -0.032733 4 H 0.196216 -0.029801 5 C -0.082024 0.627335 6 H 0.200880 -0.032733 7 H 0.196216 -0.029801 8 H 0.322709 -0.052897 9 H 0.247364 -0.013110 Sum of Mulliken charges = 1.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.369856 -0.129602 2 C 0.315072 0.564801 5 C 0.315072 0.564801 Electronic spatial extent (au): = 182.6420 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5554 Y= -0.4610 Z= -0.0000 Tot= 0.7218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.5176 YY= -13.0656 ZZ= -8.6553 XY= -0.2943 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4381 YY= 0.0139 ZZ= 4.4242 XY= -0.2943 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7645 YYY= 0.5827 ZZZ= -0.0000 XYY= 0.1858 XXY= -1.9916 XXZ= 0.0000 XZZ= -0.6983 YZZ= 0.5502 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.2739 YYYY= -38.7296 ZZZZ= -124.6210 XXXY= -2.0314 XXXZ= -0.0000 YYYX= 1.4897 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.7644 XXZZ= -33.2557 YYZZ= -29.1604 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.4872 N-N= 6.979876960150D+01 E-N=-4.055305585649D+02 KE= 1.168388206074D+02 Symmetry A' KE= 7.575114788748D+01 Symmetry A" KE= 4.108767271991D+01 Symmetry A' SP= 1.839219797907D-14 Symmetry A" SP= 1.000000000000D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.02995 -33.67077 -12.01457 -11.23136 2 C(13) 0.04601 51.72033 18.45510 17.25204 3 H(1) -0.00950 -42.47252 -15.15525 -14.16731 4 H(1) -0.00902 -40.31985 -14.38713 -13.44926 5 C(13) 0.04601 51.72033 18.45510 17.25204 6 H(1) -0.00950 -42.47252 -15.15525 -14.16731 7 H(1) -0.00902 -40.31985 -14.38713 -13.44926 8 H(1) -0.02768 -123.70779 -44.14202 -41.26448 9 H(1) -0.00685 -30.62820 -10.92890 -10.21647 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.067911 0.013111 0.054800 2 Atom 0.694826 -0.348902 -0.345924 3 Atom -0.003373 -0.017215 0.020588 4 Atom -0.005628 0.042202 -0.036574 5 Atom 0.694826 -0.348902 -0.345924 6 Atom -0.003373 -0.017215 0.020588 7 Atom -0.005628 0.042202 -0.036574 8 Atom -0.018321 -0.000996 0.019316 9 Atom -0.007370 0.001486 0.005884 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002447 0.000000 0.000000 2 Atom -0.058699 0.048379 -0.006396 3 Atom -0.000520 -0.001303 -0.042583 4 Atom 0.004940 0.002549 0.011379 5 Atom -0.058699 -0.048379 0.006396 6 Atom -0.000520 0.001303 0.042583 7 Atom 0.004940 -0.002549 -0.011379 8 Atom -0.005172 -0.000000 0.000000 9 Atom 0.002049 -0.000000 -0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0680 -9.123 -3.255 -3.043 0.9995 -0.0302 -0.0000 1 C(13) Bbb 0.0132 1.769 0.631 0.590 0.0302 0.9995 -0.0000 Bcc 0.0548 7.354 2.624 2.453 0.0000 0.0000 1.0000 Baa -0.3544 -47.554 -16.968 -15.862 0.0246 0.8598 0.5100 2 C(13) Bbb -0.3460 -46.431 -16.568 -15.488 -0.0685 -0.5075 0.8589 Bcc 0.7004 93.984 33.536 31.350 0.9973 -0.0561 0.0465 Baa -0.0449 -23.975 -8.555 -7.997 0.0276 0.8379 0.5451 3 H(1) Bbb -0.0034 -1.790 -0.639 -0.597 0.9995 -0.0316 -0.0019 Bcc 0.0483 25.765 9.193 8.594 -0.0157 -0.5449 0.8384 Baa -0.0383 -20.429 -7.290 -6.814 -0.0566 -0.1363 0.9890 4 H(1) Bbb -0.0061 -3.242 -1.157 -1.081 0.9929 -0.1114 0.0414 Bcc 0.0444 23.670 8.446 7.896 0.1045 0.9844 0.1417 Baa -0.3544 -47.554 -16.968 -15.862 0.0246 0.8598 -0.5100 5 C(13) Bbb -0.3460 -46.431 -16.568 -15.488 0.0685 0.5075 0.8589 Bcc 0.7004 93.984 33.536 31.350 0.9973 -0.0561 -0.0465 Baa -0.0449 -23.975 -8.555 -7.997 0.0276 0.8379 -0.5451 6 H(1) Bbb -0.0034 -1.790 -0.639 -0.597 0.9995 -0.0316 0.0019 Bcc 0.0483 25.765 9.193 8.594 0.0157 0.5449 0.8384 Baa -0.0383 -20.429 -7.290 -6.814 0.0566 0.1363 0.9890 7 H(1) Bbb -0.0061 -3.242 -1.157 -1.081 0.9929 -0.1114 -0.0414 Bcc 0.0444 23.670 8.446 7.896 0.1045 0.9844 -0.1417 Baa -0.0197 -10.536 -3.760 -3.514 0.9640 0.2659 0.0000 8 H(1) Bbb 0.0004 0.230 0.082 0.077 -0.2659 0.9640 -0.0000 Bcc 0.0193 10.306 3.678 3.438 -0.0000 0.0000 1.0000 Baa -0.0078 -4.173 -1.489 -1.392 0.9766 -0.2151 0.0000 9 H(1) Bbb 0.0019 1.033 0.369 0.345 0.2151 0.9766 0.0000 Bcc 0.0059 3.140 1.120 1.047 -0.0000 -0.0000 1.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023497532 0.006919669 -0.012062891 2 6 -0.003813060 0.001605774 0.002794969 3 1 -0.002242189 -0.000051400 -0.000280150 4 1 0.008299837 -0.000684054 -0.006078037 5 6 -0.004528337 0.001580865 0.001387379 6 1 -0.001095129 -0.000011455 0.001977144 7 1 0.009811966 -0.000631395 -0.003102325 8 1 -0.009348834 -0.015178942 0.005019288 9 1 -0.020581786 0.006450937 0.010344623 ------------------------------------------------------------------- Cartesian Forces: Max 0.023497532 RMS 0.008462185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023671543 RMS 0.006060464 Search for a local minimum. Step number 1 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01572 0.01572 0.01584 0.01584 0.03443 Eigenvalues --- 0.06929 0.12473 0.15259 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21842 0.25943 0.28894 Eigenvalues --- 0.33626 0.33626 0.35254 0.35254 0.39711 Eigenvalues --- 0.39711 RFO step: Lambda=-4.26846220D-03 EMin= 1.57167374D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02450776 RMS(Int)= 0.00038296 Iteration 2 RMS(Cart)= 0.00033945 RMS(Int)= 0.00000705 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000705 ClnCor: largest displacement from symmetrization is 5.28D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71949 -0.00356 0.00000 -0.00888 -0.00888 2.71061 R2 2.71949 -0.00356 0.00000 -0.00888 -0.00888 2.71061 R3 2.23570 -0.01803 0.00000 -0.06836 -0.06836 2.16734 R4 2.16924 -0.02367 0.00000 -0.08073 -0.08073 2.08851 R5 2.05264 -0.00210 0.00000 -0.00589 -0.00589 2.04675 R6 2.07967 -0.01029 0.00000 -0.03023 -0.03023 2.04944 R7 2.05264 -0.00210 0.00000 -0.00589 -0.00589 2.04675 R8 2.07967 -0.01029 0.00000 -0.03023 -0.03023 2.04944 A1 2.20080 0.00251 0.00000 0.00769 0.00769 2.20849 A2 1.75231 -0.00144 0.00000 -0.01426 -0.01424 1.73807 A3 1.99145 -0.00124 0.00000 -0.00472 -0.00472 1.98673 A4 1.75231 -0.00144 0.00000 -0.01426 -0.01424 1.73807 A5 1.99145 -0.00124 0.00000 -0.00472 -0.00472 1.98673 A6 1.60994 0.00298 0.00000 0.03669 0.03671 1.64665 A7 2.07172 0.00155 0.00000 0.00952 0.00952 2.08123 A8 2.14326 -0.00140 0.00000 -0.00843 -0.00843 2.13483 A9 2.06583 -0.00015 0.00000 -0.00087 -0.00087 2.06496 A10 2.07172 0.00155 0.00000 0.00952 0.00952 2.08123 A11 2.14326 -0.00140 0.00000 -0.00843 -0.00843 2.13483 A12 2.06583 -0.00015 0.00000 -0.00087 -0.00087 2.06496 D1 3.10678 0.00048 0.00000 0.00550 0.00550 3.11228 D2 -0.11023 0.00055 0.00000 0.00900 0.00901 -0.10122 D3 -1.23631 -0.00147 0.00000 -0.02191 -0.02191 -1.25822 D4 1.82987 -0.00140 0.00000 -0.01841 -0.01841 1.81146 D5 0.46052 0.00089 0.00000 0.01134 0.01134 0.47185 D6 -2.75649 0.00096 0.00000 0.01485 0.01484 -2.74165 D7 -3.10678 -0.00048 0.00000 -0.00550 -0.00550 -3.11228 D8 0.11023 -0.00055 0.00000 -0.00900 -0.00901 0.10122 D9 1.23631 0.00147 0.00000 0.02191 0.02191 1.25822 D10 -1.82987 0.00140 0.00000 0.01841 0.01841 -1.81146 D11 -0.46052 -0.00089 0.00000 -0.01134 -0.01134 -0.47185 D12 2.75649 -0.00096 0.00000 -0.01485 -0.01484 2.74165 Item Value Threshold Converged? Maximum Force 0.023672 0.000450 NO RMS Force 0.006060 0.000300 NO Maximum Displacement 0.070747 0.001800 NO RMS Displacement 0.024557 0.001200 NO Predicted change in Energy=-2.172566D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002542 -0.000700 -0.001279 2 6 0 0.007923 0.003648 1.433096 3 1 0 0.954934 0.005012 1.958700 4 1 0 -0.904045 0.071491 2.016095 5 6 0 -1.152657 -0.036768 -0.850805 6 1 0 -1.018722 -0.063720 -1.925247 7 1 0 -2.162157 0.027678 -0.459738 8 1 0 0.349853 1.074726 -0.196799 9 1 0 0.901244 -0.461803 -0.449801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434392 0.000000 3 H 2.179129 1.083094 0.000000 4 H 2.212897 1.084517 1.861052 0.000000 5 C 1.434392 2.562183 3.512407 2.879695 0.000000 6 H 2.179129 3.512407 4.357188 3.945328 1.083094 7 H 2.212897 2.879695 3.945328 2.777501 1.084517 8 H 1.146907 1.980071 2.481247 2.734162 1.980071 9 H 1.105193 2.135408 2.453911 3.102276 2.135408 6 7 8 9 6 H 0.000000 7 H 1.861052 0.000000 8 H 2.481247 2.734162 0.000000 9 H 2.453911 3.102276 1.651957 0.000000 Stoichiometry C3H6(1+,2) Framework group CS[SG(CH2),X(C2H4)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029566 -0.410209 -0.000000 2 6 0 -0.029566 0.234993 1.281091 3 1 0 -0.057259 -0.370659 2.178594 4 1 0 0.063048 1.310171 1.388751 5 6 0 -0.029566 0.234993 -1.281091 6 1 0 -0.057259 -0.370659 -2.178594 7 1 0 0.063048 1.310171 -1.388751 8 1 0 1.035880 -0.834732 -0.000000 9 1 0 -0.515278 -1.402950 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 45.3139252 9.3189811 8.0721683 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 70.3897507339 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 7.27D-05 NBF= 68 49 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 68 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261925/Gau-908424.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002894 Ang= -0.33 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (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") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7685 S= 0.5092 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=35807988. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -117.556850311 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0048 = 0.0000 = 0.0000 = 0.5000 = 0.7672 S= 0.5086 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7672, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007711284 0.000983264 -0.003935944 2 6 -0.000715515 -0.000139267 0.001132119 3 1 0.000033744 -0.000129951 -0.000065101 4 1 -0.000136594 0.000509554 0.000304454 5 6 -0.001334137 -0.000160810 -0.000085264 6 1 0.000074326 -0.000128537 0.000014759 7 1 -0.000333681 0.000502691 -0.000083393 8 1 -0.003223075 -0.000287646 0.001642919 9 1 -0.002076352 -0.001149297 0.001075451 ------------------------------------------------------------------- Cartesian Forces: Max 0.007711284 RMS 0.001927326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001850862 RMS 0.000844254 Search for a local minimum. Step number 2 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.40D-03 DEPred=-2.17D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 5.0454D-01 4.0233D-01 Trust test= 1.10D+00 RLast= 1.34D-01 DXMaxT set to 4.02D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01571 0.01572 0.01583 0.01585 0.03455 Eigenvalues --- 0.06234 0.12469 0.15258 0.15999 0.16000 Eigenvalues --- 0.16000 0.16082 0.21996 0.25511 0.28540 Eigenvalues --- 0.33626 0.34416 0.35254 0.35288 0.39711 Eigenvalues --- 0.40766 RFO step: Lambda=-2.35599291D-04 EMin= 1.57083508D-02 Quartic linear search produced a step of 0.09300. Iteration 1 RMS(Cart)= 0.00948993 RMS(Int)= 0.00014862 Iteration 2 RMS(Cart)= 0.00013019 RMS(Int)= 0.00003599 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003599 ClnCor: largest displacement from symmetrization is 1.24D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71061 0.00137 -0.00083 0.00416 0.00334 2.71394 R2 2.71061 0.00137 -0.00083 0.00416 0.00334 2.71394 R3 2.16734 -0.00153 -0.00636 -0.00314 -0.00950 2.15784 R4 2.08851 -0.00165 -0.00751 -0.00243 -0.00993 2.07858 R5 2.04675 -0.00000 -0.00055 0.00026 -0.00029 2.04646 R6 2.04944 0.00031 -0.00281 0.00239 -0.00042 2.04902 R7 2.04675 -0.00000 -0.00055 0.00026 -0.00029 2.04646 R8 2.04944 0.00031 -0.00281 0.00239 -0.00042 2.04902 A1 2.20849 -0.00089 0.00072 -0.00775 -0.00708 2.20141 A2 1.73807 -0.00051 -0.00132 -0.00818 -0.00962 1.72845 A3 1.98673 0.00033 -0.00044 0.00235 0.00191 1.98864 A4 1.73807 -0.00051 -0.00132 -0.00818 -0.00962 1.72845 A5 1.98673 0.00033 -0.00044 0.00235 0.00191 1.98864 A6 1.64665 0.00185 0.00341 0.02721 0.03064 1.67729 A7 2.08123 -0.00022 0.00089 -0.00226 -0.00141 2.07983 A8 2.13483 0.00027 -0.00078 0.00205 0.00123 2.13606 A9 2.06496 -0.00007 -0.00008 -0.00067 -0.00078 2.06418 A10 2.08123 -0.00022 0.00089 -0.00226 -0.00141 2.07983 A11 2.13483 0.00027 -0.00078 0.00205 0.00123 2.13606 A12 2.06496 -0.00007 -0.00008 -0.00067 -0.00078 2.06418 D1 3.11228 0.00029 0.00051 -0.00004 0.00044 3.11273 D2 -0.10122 0.00008 0.00084 -0.01481 -0.01400 -0.11522 D3 -1.25822 -0.00122 -0.00204 -0.02120 -0.02321 -1.28142 D4 1.81146 -0.00142 -0.00171 -0.03597 -0.03765 1.77382 D5 0.47185 0.00069 0.00105 0.00595 0.00700 0.47885 D6 -2.74165 0.00048 0.00138 -0.00882 -0.00744 -2.74909 D7 -3.11228 -0.00029 -0.00051 0.00004 -0.00044 -3.11273 D8 0.10122 -0.00008 -0.00084 0.01481 0.01400 0.11522 D9 1.25822 0.00122 0.00204 0.02120 0.02321 1.28142 D10 -1.81146 0.00142 0.00171 0.03597 0.03765 -1.77382 D11 -0.47185 -0.00069 -0.00105 -0.00595 -0.00700 -0.47885 D12 2.74165 -0.00048 -0.00138 0.00882 0.00744 2.74909 Item Value Threshold Converged? Maximum Force 0.001851 0.000450 NO RMS Force 0.000844 0.000300 NO Maximum Displacement 0.037944 0.001800 NO RMS Displacement 0.009491 0.001200 NO Predicted change in Energy=-1.450360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009621 -0.003141 -0.004833 2 6 0 0.009953 0.000130 1.431320 3 1 0 0.955716 0.002733 1.958849 4 1 0 -0.902249 0.079068 2.012140 5 6 0 -1.149976 -0.040264 -0.851299 6 1 0 -1.018348 -0.066013 -1.925902 7 1 0 -2.158012 0.035336 -0.459071 8 1 0 0.329774 1.077755 -0.186649 9 1 0 0.902435 -0.466038 -0.450332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436157 0.000000 3 H 2.179720 1.082942 0.000000 4 H 2.215050 1.084294 1.860296 0.000000 5 C 1.436157 2.560745 3.511797 2.876611 0.000000 6 H 2.179720 3.511797 4.358090 3.942424 1.082942 7 H 2.215050 2.876611 3.942424 2.772316 1.084294 8 H 1.141880 1.970123 2.480048 2.711075 1.970123 9 H 1.099937 2.134116 2.454941 3.101256 2.134116 6 7 8 9 6 H 0.000000 7 H 1.860296 0.000000 8 H 2.480048 2.711075 0.000000 9 H 2.454941 3.101256 1.667563 0.000000 Stoichiometry C3H6(1+,2) Framework group CS[SG(CH2),X(C2H4)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030761 -0.415333 -0.000000 2 6 0 -0.030761 0.235200 1.280372 3 1 0 -0.058053 -0.368460 2.179045 4 1 0 0.074501 1.309176 1.386158 5 6 0 -0.030761 0.235200 -1.280372 6 1 0 -0.058053 -0.368460 -2.179045 7 1 0 0.074501 1.309176 -1.386158 8 1 0 1.040332 -0.811123 -0.000000 9 1 0 -0.519524 -1.400712 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 45.2380994 9.3252836 8.0791537 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 70.4075098090 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 7.33D-05 NBF= 68 49 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 68 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261925/Gau-908424.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000460 Ang= 0.05 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (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") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7672 S= 0.5085 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=35807988. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -117.557074577 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0047 = 0.0000 = 0.0000 = 0.5000 = 0.7669 S= 0.5084 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7669, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003144415 -0.001757203 -0.001566761 2 6 -0.000258440 0.000415210 0.000531822 3 1 0.000167279 -0.000414309 0.000048795 4 1 -0.000358998 0.000454976 0.000275629 5 6 -0.000587787 0.000403741 -0.000116298 6 1 0.000065152 -0.000417865 -0.000152180 7 1 -0.000440764 0.000452129 0.000114723 8 1 -0.001893232 0.001918132 0.000928115 9 1 0.000162375 -0.001054812 -0.000063846 ------------------------------------------------------------------- Cartesian Forces: Max 0.003144415 RMS 0.000999438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001262556 RMS 0.000588996 Search for a local minimum. Step number 3 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.24D-04 DEPred=-1.45D-04 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 7.69D-02 DXNew= 6.7664D-01 2.3070D-01 Trust test= 1.55D+00 RLast= 7.69D-02 DXMaxT set to 4.02D-01 ITU= 1 1 0 Eigenvalues --- 0.00827 0.01572 0.01588 0.01664 0.03197 Eigenvalues --- 0.04041 0.12376 0.15228 0.16000 0.16000 Eigenvalues --- 0.16003 0.16097 0.21984 0.27446 0.33242 Eigenvalues --- 0.33626 0.35140 0.35254 0.38770 0.39711 Eigenvalues --- 0.41759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.04485835D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.02942368 RMS(Int)= 0.00119392 Iteration 2 RMS(Cart)= 0.00103985 RMS(Int)= 0.00034919 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00034919 ClnCor: largest displacement from symmetrization is 2.92D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71394 0.00086 0.00667 0.00079 0.00746 2.72140 R2 2.71394 0.00086 0.00667 0.00079 0.00746 2.72140 R3 2.15784 0.00114 -0.01900 0.01258 -0.00641 2.15143 R4 2.07858 0.00060 -0.01987 0.00622 -0.01365 2.06493 R5 2.04646 0.00017 -0.00057 0.00078 0.00020 2.04667 R6 2.04902 0.00048 -0.00084 0.00054 -0.00030 2.04872 R7 2.04646 0.00017 -0.00057 0.00078 0.00020 2.04667 R8 2.04902 0.00048 -0.00084 0.00054 -0.00030 2.04872 A1 2.20141 -0.00055 -0.01416 -0.00171 -0.01620 2.18521 A2 1.72845 -0.00049 -0.01923 -0.01245 -0.03286 1.69559 A3 1.98864 0.00026 0.00383 0.00425 0.00815 1.99679 A4 1.72845 -0.00049 -0.01923 -0.01245 -0.03286 1.69559 A5 1.98864 0.00026 0.00383 0.00425 0.00815 1.99679 A6 1.67729 0.00126 0.06128 0.01367 0.07521 1.75251 A7 2.07983 -0.00007 -0.00281 0.00135 -0.00155 2.07828 A8 2.13606 0.00006 0.00246 -0.00121 0.00117 2.13723 A9 2.06418 0.00001 -0.00157 0.00090 -0.00076 2.06342 A10 2.07983 -0.00007 -0.00281 0.00135 -0.00155 2.07828 A11 2.13606 0.00006 0.00246 -0.00121 0.00117 2.13723 A12 2.06418 0.00001 -0.00157 0.00090 -0.00076 2.06342 D1 3.11273 0.00018 0.00089 -0.01583 -0.01526 3.09747 D2 -0.11522 0.00019 -0.02799 -0.00143 -0.02973 -0.14495 D3 -1.28142 -0.00108 -0.04641 -0.04298 -0.08903 -1.37045 D4 1.77382 -0.00108 -0.07529 -0.02858 -0.10350 1.67031 D5 0.47885 0.00016 0.01400 -0.03261 -0.01866 0.46019 D6 -2.74909 0.00016 -0.01488 -0.01820 -0.03314 -2.78223 D7 -3.11273 -0.00018 -0.00089 0.01583 0.01526 -3.09747 D8 0.11522 -0.00019 0.02799 0.00143 0.02973 0.14495 D9 1.28142 0.00108 0.04641 0.04298 0.08903 1.37045 D10 -1.77382 0.00108 0.07529 0.02858 0.10350 -1.67031 D11 -0.47885 -0.00016 -0.01400 0.03261 0.01866 -0.46019 D12 2.74909 -0.00016 0.01488 0.01820 0.03314 2.78223 Item Value Threshold Converged? Maximum Force 0.001263 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.110624 0.001800 NO RMS Displacement 0.029511 0.001200 NO Predicted change in Energy=-2.617158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026650 -0.010474 -0.013357 2 6 0 0.015259 -0.005230 1.426692 3 1 0 0.957482 -0.019276 1.960557 4 1 0 -0.897802 0.104302 2.000865 5 6 0 -1.143033 -0.045567 -0.852706 6 1 0 -1.018371 -0.088084 -1.927716 7 1 0 -2.146646 0.060812 -0.456729 8 1 0 0.271234 1.092091 -0.157155 9 1 0 0.914140 -0.469009 -0.456227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440103 0.000000 3 H 2.182399 1.083049 0.000000 4 H 2.219206 1.084138 1.859833 0.000000 5 C 1.440103 2.557132 3.511027 2.868008 0.000000 6 H 2.182399 3.511027 4.362041 3.935136 1.083049 7 H 2.219206 2.868008 3.935136 2.757040 1.084138 8 H 1.138486 1.943761 2.488128 2.645642 1.943761 9 H 1.092715 2.137396 2.458655 3.106304 2.137396 6 7 8 9 6 H 0.000000 7 H 1.859833 0.000000 8 H 2.488128 2.645642 0.000000 9 H 2.458655 3.106304 1.714586 0.000000 Stoichiometry C3H6(1+,2) Framework group CS[SG(CH2),X(C2H4)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033167 -0.427585 0.000000 2 6 0 -0.033167 0.235111 1.278566 3 1 0 -0.074917 -0.362239 2.181021 4 1 0 0.098969 1.306514 1.378520 5 6 0 -0.033167 0.235111 -1.278566 6 1 0 -0.074917 -0.362239 -2.181021 7 1 0 0.098969 1.306514 -1.378520 8 1 0 1.062878 -0.735541 0.000000 9 1 0 -0.513982 -1.408831 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 44.9748462 9.3394982 8.0952566 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 70.4101252160 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 7.57D-05 NBF= 68 49 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 68 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261925/Gau-908424.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000000 0.000000 -0.001828 Ang= -0.21 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (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") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7667 S= 0.5083 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=35807988. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -117.557428904 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0047 = 0.0000 = 0.0000 = 0.5000 = 0.7664 S= 0.5082 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7664, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004186787 -0.006360309 0.002240100 2 6 0.000835681 0.000469068 -0.000924569 3 1 0.000181754 -0.000477107 0.000069273 4 1 -0.000614536 0.000719650 0.000043931 5 6 0.001232675 0.000482893 -0.000143326 6 1 0.000058048 -0.000481415 -0.000174167 7 1 -0.000408118 0.000726838 0.000450140 8 1 0.000170305 0.004389954 -0.000164228 9 1 0.002730979 0.000530428 -0.001397153 ------------------------------------------------------------------- Cartesian Forces: Max 0.006360309 RMS 0.001904112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004308928 RMS 0.001002572 Search for a local minimum. Step number 4 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.54D-04 DEPred=-2.62D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 6.7664D-01 6.7726D-01 Trust test= 1.35D+00 RLast= 2.26D-01 DXMaxT set to 6.77D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00410 0.01572 0.01595 0.01687 0.03080 Eigenvalues --- 0.05421 0.12161 0.15205 0.16000 0.16000 Eigenvalues --- 0.16014 0.16221 0.22120 0.27706 0.33626 Eigenvalues --- 0.33940 0.35188 0.35254 0.36896 0.39711 Eigenvalues --- 0.44729 RFO step: Lambda=-2.64102547D-04 EMin= 4.10244876D-03 Quartic linear search produced a step of 0.42639. Iteration 1 RMS(Cart)= 0.03082522 RMS(Int)= 0.00115766 Iteration 2 RMS(Cart)= 0.00102537 RMS(Int)= 0.00032995 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00032995 ClnCor: largest displacement from symmetrization is 1.41D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72140 -0.00081 0.00318 0.00047 0.00365 2.72505 R2 2.72140 -0.00081 0.00318 0.00047 0.00365 2.72505 R3 2.15143 0.00431 -0.00273 0.00938 0.00665 2.15807 R4 2.06493 0.00256 -0.00582 -0.00032 -0.00614 2.05879 R5 2.04667 0.00020 0.00009 0.00028 0.00036 2.04703 R6 2.04872 0.00061 -0.00013 0.00114 0.00101 2.04973 R7 2.04667 0.00020 0.00009 0.00028 0.00036 2.04703 R8 2.04872 0.00061 -0.00013 0.00114 0.00101 2.04973 A1 2.18521 0.00034 -0.00691 -0.00284 -0.01005 2.17516 A2 1.69559 -0.00042 -0.01401 -0.02144 -0.03652 1.65907 A3 1.99679 0.00007 0.00348 0.00736 0.01080 2.00760 A4 1.69559 -0.00042 -0.01401 -0.02144 -0.03652 1.65907 A5 1.99679 0.00007 0.00348 0.00736 0.01080 2.00760 A6 1.75251 -0.00014 0.03207 0.02129 0.05371 1.80622 A7 2.07828 0.00017 -0.00066 -0.00004 -0.00081 2.07747 A8 2.13723 -0.00043 0.00050 -0.00245 -0.00206 2.13517 A9 2.06342 0.00025 -0.00032 0.00082 0.00039 2.06381 A10 2.07828 0.00017 -0.00066 -0.00004 -0.00081 2.07747 A11 2.13723 -0.00043 0.00050 -0.00245 -0.00206 2.13517 A12 2.06342 0.00025 -0.00032 0.00082 0.00039 2.06381 D1 3.09747 0.00034 -0.00651 0.00080 -0.00599 3.09148 D2 -0.14495 0.00024 -0.01268 -0.01889 -0.03185 -0.17679 D3 -1.37045 -0.00041 -0.03796 -0.04338 -0.08097 -1.45143 D4 1.67031 -0.00051 -0.04413 -0.06307 -0.10682 1.56349 D5 0.46019 -0.00076 -0.00796 -0.02834 -0.03639 0.42380 D6 -2.78223 -0.00086 -0.01413 -0.04803 -0.06224 -2.84447 D7 -3.09747 -0.00034 0.00651 -0.00080 0.00599 -3.09148 D8 0.14495 -0.00024 0.01268 0.01889 0.03185 0.17679 D9 1.37045 0.00041 0.03796 0.04338 0.08097 1.45143 D10 -1.67031 0.00051 0.04413 0.06307 0.10682 -1.56349 D11 -0.46019 0.00076 0.00796 0.02834 0.03639 -0.42380 D12 2.78223 0.00086 0.01413 0.04803 0.06224 2.84447 Item Value Threshold Converged? Maximum Force 0.004309 0.000450 NO RMS Force 0.001003 0.000300 NO Maximum Displacement 0.114481 0.001800 NO RMS Displacement 0.031050 0.001200 NO Predicted change in Energy=-1.895013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038741 -0.025413 -0.019237 2 6 0 0.019944 -0.014128 1.422630 3 1 0 0.959698 -0.039445 1.960807 4 1 0 -0.892613 0.134385 1.989812 5 6 0 -1.136863 -0.054413 -0.853847 6 1 0 -1.016978 -0.108282 -1.929085 7 1 0 -2.135090 0.091116 -0.455254 8 1 0 0.210653 1.098472 -0.126484 9 1 0 0.931421 -0.462727 -0.465120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442033 0.000000 3 H 2.183788 1.083241 0.000000 4 H 2.220188 1.084672 1.860676 0.000000 5 C 1.442033 2.553854 3.509710 2.860367 0.000000 6 H 2.183788 3.509710 4.363856 3.928372 1.083241 7 H 2.220188 2.860367 3.928372 2.742986 1.084672 8 H 1.142004 1.916768 2.492530 2.573979 1.916768 9 H 1.089465 2.143742 2.462740 3.116141 2.143742 6 7 8 9 6 H 0.000000 7 H 1.860676 0.000000 8 H 2.492530 2.573979 0.000000 9 H 2.462740 3.116141 1.752577 0.000000 Stoichiometry C3H6(1+,2) Framework group CS[SG(CH2),X(C2H4)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037425 -0.435902 -0.000000 2 6 0 -0.037425 0.234110 1.276927 3 1 0 -0.084873 -0.359298 2.181928 4 1 0 0.123756 1.302563 1.371493 5 6 0 -0.037425 0.234110 -1.276927 6 1 0 -0.084873 -0.359298 -2.181928 7 1 0 0.123756 1.302563 -1.371493 8 1 0 1.083832 -0.652591 -0.000000 9 1 0 -0.487950 -1.427851 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 44.8520628 9.3565232 8.1126374 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 70.4241618772 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 7.88D-05 NBF= 68 49 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 68 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261925/Gau-908424.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999991 0.000000 -0.000000 -0.004255 Ang= -0.49 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (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") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7663 S= 0.5081 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=35807988. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -117.557712703 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0047 = 0.0000 = 0.0000 = 0.5000 = 0.7665 S= 0.5082 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7665, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007376537 -0.008331078 0.003895869 2 6 0.001465562 0.001246695 -0.001813470 3 1 0.000046662 -0.000739652 0.000110681 4 1 -0.000406015 0.000477269 -0.000316607 5 6 0.002310788 0.001276130 -0.000150154 6 1 -0.000051295 -0.000743063 -0.000082088 7 1 0.000009447 0.000491737 0.000500978 8 1 0.000838436 0.004527125 -0.000506171 9 1 0.003162953 0.001794839 -0.001639039 ------------------------------------------------------------------- Cartesian Forces: Max 0.008331078 RMS 0.002669821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004629157 RMS 0.001216615 Search for a local minimum. Step number 5 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.84D-04 DEPred=-1.90D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 1.1380D+00 6.9997D-01 Trust test= 1.50D+00 RLast= 2.33D-01 DXMaxT set to 7.00D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.01572 0.01608 0.01767 0.02987 Eigenvalues --- 0.07196 0.12033 0.15262 0.16000 0.16000 Eigenvalues --- 0.16006 0.16628 0.22521 0.27931 0.30963 Eigenvalues --- 0.33626 0.34465 0.35254 0.35264 0.39711 Eigenvalues --- 0.49131 RFO step: Lambda=-2.67304996D-04 EMin= 2.06702187D-03 Quartic linear search produced a step of 0.82926. Iteration 1 RMS(Cart)= 0.04215373 RMS(Int)= 0.00187343 Iteration 2 RMS(Cart)= 0.00171081 RMS(Int)= 0.00045179 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00045178 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045178 ClnCor: largest displacement from symmetrization is 4.94D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72505 -0.00203 0.00302 -0.00179 0.00124 2.72629 R2 2.72505 -0.00203 0.00302 -0.00179 0.00124 2.72629 R3 2.15807 0.00463 0.00551 0.01170 0.01722 2.17529 R4 2.05879 0.00254 -0.00509 0.00217 -0.00292 2.05587 R5 2.04703 0.00011 0.00030 0.00028 0.00058 2.04761 R6 2.04973 0.00024 0.00084 0.00140 0.00224 2.05197 R7 2.04703 0.00011 0.00030 0.00028 0.00058 2.04761 R8 2.04973 0.00024 0.00084 0.00140 0.00224 2.05197 A1 2.17516 0.00111 -0.00834 0.00125 -0.00780 2.16736 A2 1.65907 -0.00032 -0.03029 -0.02071 -0.05227 1.60680 A3 2.00760 -0.00020 0.00896 0.00678 0.01518 2.02277 A4 1.65907 -0.00032 -0.03029 -0.02071 -0.05227 1.60680 A5 2.00760 -0.00020 0.00896 0.00678 0.01518 2.02277 A6 1.80622 -0.00088 0.04454 0.01038 0.05557 1.86179 A7 2.07747 0.00044 -0.00067 0.00177 0.00098 2.07845 A8 2.13517 -0.00074 -0.00171 -0.00305 -0.00487 2.13030 A9 2.06381 0.00032 0.00033 0.00179 0.00200 2.06581 A10 2.07747 0.00044 -0.00067 0.00177 0.00098 2.07845 A11 2.13517 -0.00074 -0.00171 -0.00305 -0.00487 2.13030 A12 2.06381 0.00032 0.00033 0.00179 0.00200 2.06581 D1 3.09148 0.00024 -0.00497 -0.00689 -0.01219 3.07929 D2 -0.17679 0.00042 -0.02641 -0.00193 -0.02866 -0.20545 D3 -1.45143 -0.00016 -0.06715 -0.04699 -0.11362 -1.56505 D4 1.56349 0.00002 -0.08859 -0.04203 -0.13009 1.43340 D5 0.42380 -0.00137 -0.03017 -0.04435 -0.07472 0.34908 D6 -2.84447 -0.00119 -0.05161 -0.03939 -0.09120 -2.93566 D7 -3.09148 -0.00024 0.00497 0.00689 0.01219 -3.07929 D8 0.17679 -0.00042 0.02641 0.00193 0.02866 0.20545 D9 1.45143 0.00016 0.06715 0.04699 0.11362 1.56505 D10 -1.56349 -0.00002 0.08859 0.04203 0.13009 -1.43340 D11 -0.42380 0.00137 0.03017 0.04435 0.07472 -0.34908 D12 2.84447 0.00119 0.05161 0.03939 0.09120 2.93566 Item Value Threshold Converged? Maximum Force 0.004629 0.000450 NO RMS Force 0.001217 0.000300 NO Maximum Displacement 0.153395 0.001800 NO RMS Displacement 0.042530 0.001200 NO Predicted change in Energy=-2.931580D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050970 -0.047104 -0.025067 2 6 0 0.026405 -0.021852 1.417191 3 1 0 0.962384 -0.070959 1.960890 4 1 0 -0.884275 0.175365 1.974731 5 6 0 -1.128552 -0.062073 -0.855642 6 1 0 -1.015011 -0.139821 -1.930417 7 1 0 -2.118581 0.132381 -0.454255 8 1 0 0.129480 1.099751 -0.085258 9 1 0 0.956093 -0.446123 -0.477951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442688 0.000000 3 H 2.185239 1.083549 0.000000 4 H 2.218866 1.085855 1.863066 0.000000 5 C 1.442688 2.549768 3.507841 2.850800 0.000000 6 H 2.185239 3.507841 4.365445 3.920028 1.083549 7 H 2.218866 2.850800 3.920028 2.724946 1.085855 8 H 1.151114 1.877757 2.500203 2.475023 1.877757 9 H 1.087920 2.153112 2.467536 3.128714 2.153112 6 7 8 9 6 H 0.000000 7 H 1.863066 0.000000 8 H 2.500203 2.475023 0.000000 9 H 2.467536 3.128714 1.796448 0.000000 Stoichiometry C3H6(1+,2) Framework group CS[SG(CH2),X(C2H4)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042247 -0.443989 -0.000000 2 6 0 -0.042247 0.231305 1.274884 3 1 0 -0.101203 -0.357279 2.182722 4 1 0 0.145500 1.297213 1.362473 5 6 0 -0.042247 0.231305 -1.274884 6 1 0 -0.101203 -0.357279 -2.182722 7 1 0 0.145500 1.297213 -1.362473 8 1 0 1.105458 -0.532511 -0.000000 9 1 0 -0.433598 -1.459082 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 44.8631872 9.3834392 8.1366119 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 70.4689698069 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.40D-05 NBF= 68 49 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 68 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261925/Gau-908424.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999958 0.000000 0.000000 -0.009128 Ang= -1.05 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (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") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7663 S= 0.5081 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=35807988. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -117.558026937 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0049 = 0.0000 = 0.0000 = 0.5000 = 0.7669 S= 0.5084 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7669, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009106644 -0.007888801 0.004767209 2 6 0.001603135 0.001275160 -0.002446777 3 1 -0.000185663 -0.000536325 0.000034000 4 1 0.000234515 0.000032352 -0.000853103 5 6 0.002902919 0.001320424 0.000111061 6 1 -0.000129267 -0.000534361 0.000144981 7 1 0.000826730 0.000052976 0.000312314 8 1 0.001631998 0.003424154 -0.000889906 9 1 0.002222276 0.002854421 -0.001179778 ------------------------------------------------------------------- Cartesian Forces: Max 0.009106644 RMS 0.002855330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003569306 RMS 0.001308393 Search for a local minimum. Step number 6 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -3.14D-04 DEPred=-2.93D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 1.1772D+00 9.4325D-01 Trust test= 1.07D+00 RLast= 3.14D-01 DXMaxT set to 9.43D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00328 0.01572 0.01618 0.01772 0.02915 Eigenvalues --- 0.07627 0.11957 0.15406 0.15996 0.16000 Eigenvalues --- 0.16000 0.16711 0.22682 0.26308 0.28542 Eigenvalues --- 0.33626 0.34562 0.35254 0.35275 0.39711 Eigenvalues --- 0.50636 RFO step: Lambda=-1.92178939D-04 EMin= 3.27926734D-03 Quartic linear search produced a step of 0.19192. Iteration 1 RMS(Cart)= 0.01188491 RMS(Int)= 0.00015427 Iteration 2 RMS(Cart)= 0.00013341 RMS(Int)= 0.00009289 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009289 ClnCor: largest displacement from symmetrization is 1.64D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72629 -0.00328 0.00024 -0.00410 -0.00386 2.72242 R2 2.72629 -0.00328 0.00024 -0.00410 -0.00386 2.72242 R3 2.17529 0.00357 0.00330 0.00917 0.01247 2.18776 R4 2.05587 0.00129 -0.00056 0.00346 0.00290 2.05877 R5 2.04761 -0.00012 0.00011 -0.00010 0.00001 2.04762 R6 2.05197 -0.00063 0.00043 -0.00002 0.00040 2.05237 R7 2.04761 -0.00012 0.00011 -0.00010 0.00001 2.04762 R8 2.05197 -0.00063 0.00043 -0.00002 0.00040 2.05237 A1 2.16736 0.00181 -0.00150 0.00547 0.00369 2.17105 A2 1.60680 0.00003 -0.01003 -0.00457 -0.01469 1.59211 A3 2.02277 -0.00057 0.00291 0.00131 0.00395 2.02672 A4 1.60680 0.00003 -0.01003 -0.00457 -0.01469 1.59211 A5 2.02277 -0.00057 0.00291 0.00131 0.00395 2.02672 A6 1.86179 -0.00157 0.01067 -0.01101 -0.00024 1.86155 A7 2.07845 0.00056 0.00019 0.00115 0.00133 2.07977 A8 2.13030 -0.00090 -0.00093 -0.00268 -0.00363 2.12667 A9 2.06581 0.00037 0.00038 0.00141 0.00178 2.06759 A10 2.07845 0.00056 0.00019 0.00115 0.00133 2.07977 A11 2.13030 -0.00090 -0.00093 -0.00268 -0.00363 2.12667 A12 2.06581 0.00037 0.00038 0.00141 0.00178 2.06759 D1 3.07929 0.00017 -0.00234 0.00475 0.00240 3.08169 D2 -0.20545 0.00042 -0.00550 0.00383 -0.00167 -0.20713 D3 -1.56505 0.00039 -0.02181 -0.00346 -0.02521 -1.59026 D4 1.43340 0.00063 -0.02497 -0.00437 -0.02929 1.40411 D5 0.34908 -0.00150 -0.01434 -0.01805 -0.03243 0.31665 D6 -2.93566 -0.00125 -0.01750 -0.01896 -0.03651 -2.97217 D7 -3.07929 -0.00017 0.00234 -0.00475 -0.00240 -3.08169 D8 0.20545 -0.00042 0.00550 -0.00383 0.00167 0.20713 D9 1.56505 -0.00039 0.02181 0.00346 0.02521 1.59026 D10 -1.43340 -0.00063 0.02497 0.00437 0.02929 -1.40411 D11 -0.34908 0.00150 0.01434 0.01805 0.03243 -0.31665 D12 2.93566 0.00125 0.01750 0.01896 0.03651 2.97217 Item Value Threshold Converged? Maximum Force 0.003569 0.000450 NO RMS Force 0.001308 0.000300 NO Maximum Displacement 0.039055 0.001800 NO RMS Displacement 0.011907 0.001200 NO Predicted change in Energy=-1.135300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049828 -0.057682 -0.024300 2 6 0 0.027997 -0.024489 1.415797 3 1 0 0.963769 -0.078276 1.959424 4 1 0 -0.881430 0.187293 1.970448 5 6 0 -1.126449 -0.064692 -0.856033 6 1 0 -1.012906 -0.147113 -1.930466 7 1 0 -2.113616 0.144382 -0.454363 8 1 0 0.108812 1.097430 -0.074714 9 1 0 0.962908 -0.437288 -0.481570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440645 0.000000 3 H 2.184232 1.083555 0.000000 4 H 2.215011 1.086070 1.864245 0.000000 5 C 1.440645 2.548642 3.506564 2.848249 0.000000 6 H 2.184232 3.506564 4.363854 3.917428 1.083555 7 H 2.215011 2.848249 3.917428 2.720263 1.086070 8 H 1.157715 1.867313 2.500190 2.447778 1.867313 9 H 1.089454 2.155102 2.467254 3.131146 2.155102 6 7 8 9 6 H 0.000000 7 H 1.864245 0.000000 8 H 2.500190 2.447778 0.000000 9 H 2.467254 3.131146 1.802878 0.000000 Stoichiometry C3H6(1+,2) Framework group CS[SG(CH2),X(C2H4)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044291 -0.442666 -0.000000 2 6 0 -0.044291 0.229319 1.274321 3 1 0 -0.100934 -0.359861 2.181927 4 1 0 0.145430 1.295242 1.360132 5 6 0 -0.044291 0.229319 -1.274321 6 1 0 -0.100934 -0.359861 -2.181927 7 1 0 0.145430 1.295242 -1.360132 8 1 0 1.112215 -0.495565 -0.000000 9 1 0 -0.403974 -1.471033 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 45.0653323 9.3937977 8.1496954 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 70.5175632819 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.48D-05 NBF= 68 49 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 68 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261925/Gau-908424.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999987 0.000000 -0.000000 -0.005033 Ang= -0.58 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (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") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7668 S= 0.5084 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=35807988. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -117.558200821 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0049 = 0.0000 = 0.0000 = 0.5000 = 0.7670 S= 0.5085 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7670, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006226842 -0.005632730 0.003263893 2 6 0.001120571 0.001441153 -0.001800343 3 1 -0.000254286 -0.000479230 0.000031193 4 1 0.000419974 -0.000266982 -0.000739609 5 6 0.002093986 0.001475052 0.000115236 6 1 -0.000168280 -0.000476235 0.000200445 7 1 0.000848712 -0.000252052 0.000104102 8 1 0.001355064 0.001577389 -0.000716500 9 1 0.000811100 0.002613634 -0.000458418 ------------------------------------------------------------------- Cartesian Forces: Max 0.006226842 RMS 0.002009410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002511277 RMS 0.000936980 Search for a local minimum. Step number 7 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -1.74D-04 DEPred=-1.14D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 9.21D-02 DXNew= 1.5864D+00 2.7627D-01 Trust test= 1.53D+00 RLast= 9.21D-02 DXMaxT set to 9.43D-01 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00441 0.01572 0.01621 0.01875 0.02539 Eigenvalues --- 0.04794 0.11996 0.15495 0.15901 0.16000 Eigenvalues --- 0.16000 0.16091 0.21464 0.24466 0.29793 Eigenvalues --- 0.33626 0.34813 0.35254 0.35371 0.39711 Eigenvalues --- 0.40749 RFO step: Lambda=-1.40690587D-04 EMin= 4.41065869D-03 Quartic linear search produced a step of 1.42365. Iteration 1 RMS(Cart)= 0.01096315 RMS(Int)= 0.00031200 Iteration 2 RMS(Cart)= 0.00030285 RMS(Int)= 0.00024560 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00024560 ClnCor: largest displacement from symmetrization is 1.82D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72242 -0.00251 -0.00550 -0.00307 -0.00857 2.71385 R2 2.72242 -0.00251 -0.00550 -0.00307 -0.00857 2.71385 R3 2.18776 0.00167 0.01776 -0.00125 0.01651 2.20427 R4 2.05877 -0.00004 0.00413 -0.00112 0.00301 2.06178 R5 2.04762 -0.00018 0.00002 -0.00046 -0.00044 2.04718 R6 2.05237 -0.00078 0.00058 -0.00121 -0.00064 2.05174 R7 2.04762 -0.00018 0.00002 -0.00046 -0.00044 2.04718 R8 2.05237 -0.00078 0.00058 -0.00121 -0.00064 2.05174 A1 2.17105 0.00141 0.00526 0.00634 0.01084 2.18189 A2 1.59211 0.00009 -0.02091 0.00728 -0.01344 1.57867 A3 2.02672 -0.00048 0.00562 -0.00168 0.00316 2.02988 A4 1.59211 0.00009 -0.02091 0.00728 -0.01344 1.57867 A5 2.02672 -0.00048 0.00562 -0.00168 0.00316 2.02988 A6 1.86155 -0.00131 -0.00034 -0.02331 -0.02362 1.83793 A7 2.07977 0.00046 0.00189 0.00187 0.00371 2.08348 A8 2.12667 -0.00062 -0.00517 0.00058 -0.00464 2.12203 A9 2.06759 0.00020 0.00254 0.00066 0.00314 2.07073 A10 2.07977 0.00046 0.00189 0.00187 0.00371 2.08348 A11 2.12667 -0.00062 -0.00517 0.00058 -0.00464 2.12203 A12 2.06759 0.00020 0.00254 0.00066 0.00314 2.07073 D1 3.08169 0.00006 0.00342 -0.00151 0.00200 3.08369 D2 -0.20713 0.00043 -0.00238 0.02341 0.02113 -0.18599 D3 -1.59026 0.00030 -0.03590 0.01263 -0.02331 -1.61357 D4 1.40411 0.00067 -0.04170 0.03755 -0.00418 1.39993 D5 0.31665 -0.00122 -0.04618 -0.01021 -0.05645 0.26020 D6 -2.97217 -0.00085 -0.05198 0.01471 -0.03732 -3.00949 D7 -3.08169 -0.00006 -0.00342 0.00151 -0.00200 -3.08369 D8 0.20713 -0.00043 0.00238 -0.02341 -0.02113 0.18599 D9 1.59026 -0.00030 0.03590 -0.01263 0.02331 1.61357 D10 -1.40411 -0.00067 0.04170 -0.03755 0.00418 -1.39993 D11 -0.31665 0.00122 0.04618 0.01021 0.05645 -0.26020 D12 2.97217 0.00085 0.05198 -0.01471 0.03732 3.00949 Item Value Threshold Converged? Maximum Force 0.002511 0.000450 NO RMS Force 0.000937 0.000300 NO Maximum Displacement 0.029672 0.001800 NO RMS Displacement 0.010960 0.001200 NO Predicted change in Energy=-1.680489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043351 -0.070974 -0.020773 2 6 0 0.029693 -0.022372 1.414449 3 1 0 0.964889 -0.088042 1.957294 4 1 0 -0.878858 0.195783 1.967405 5 6 0 -1.124391 -0.062562 -0.856668 6 1 0 -1.010386 -0.156830 -1.929841 7 1 0 -2.109763 0.152918 -0.454886 8 1 0 0.097460 1.093229 -0.068871 9 1 0 0.966918 -0.421586 -0.483886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436110 0.000000 3 H 2.182263 1.083321 0.000000 4 H 2.207823 1.085733 1.865493 0.000000 5 C 1.436110 2.547842 3.504871 2.846474 0.000000 6 H 2.182263 3.504871 4.360764 3.915375 1.083321 7 H 2.207823 2.846474 3.915375 2.717436 1.085733 8 H 1.166452 1.857255 2.500636 2.430026 1.857255 9 H 1.091045 2.154400 2.463862 3.129994 2.154400 6 7 8 9 6 H 0.000000 7 H 1.865493 0.000000 8 H 2.500636 2.430026 0.000000 9 H 2.463862 3.129994 1.795233 0.000000 Stoichiometry C3H6(1+,2) Framework group CS[SG(CH2),X(C2H4)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045550 -0.437362 -0.000000 2 6 0 -0.045550 0.225615 1.273921 3 1 0 -0.100178 -0.365088 2.180382 4 1 0 0.125489 1.294433 1.358718 5 6 0 -0.045550 0.225615 -1.273921 6 1 0 -0.100178 -0.365088 -2.180382 7 1 0 0.125489 1.294433 -1.358718 8 1 0 1.120732 -0.457253 -0.000000 9 1 0 -0.351452 -1.484645 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 45.5447186 9.4052435 8.1686843 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 70.6204028321 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.45D-05 NBF= 68 49 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 68 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261925/Gau-908424.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999951 -0.000000 0.000000 -0.009863 Ang= -1.13 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (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") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7670 S= 0.5084 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=35807988. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -117.558387556 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0049 = 0.0000 = 0.0000 = 0.5000 = 0.7671 S= 0.5085 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7671, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000449381 -0.000748814 0.000241607 2 6 -0.000120387 0.000305760 -0.000162343 3 1 -0.000146806 0.000023493 -0.000050932 4 1 0.000451881 -0.000138484 -0.000317312 5 6 0.000055743 0.000311894 0.000184262 6 1 -0.000045770 0.000027011 0.000147897 7 1 0.000524669 -0.000135949 -0.000174072 8 1 0.000396048 -0.000645686 -0.000189829 9 1 -0.000665997 0.001000774 0.000320721 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000774 RMS 0.000382245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001021503 RMS 0.000321247 Search for a local minimum. Step number 8 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.87D-04 DEPred=-1.68D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 1.5864D+00 3.3885D-01 Trust test= 1.11D+00 RLast= 1.13D-01 DXMaxT set to 9.43D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00433 0.01572 0.01609 0.01838 0.02264 Eigenvalues --- 0.04198 0.12099 0.15637 0.15917 0.16000 Eigenvalues --- 0.16000 0.16077 0.21654 0.24923 0.30435 Eigenvalues --- 0.33626 0.34910 0.35254 0.35468 0.38749 Eigenvalues --- 0.39711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-2.45572269D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11479 -0.11479 Iteration 1 RMS(Cart)= 0.00295698 RMS(Int)= 0.00002831 Iteration 2 RMS(Cart)= 0.00001315 RMS(Int)= 0.00002624 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002624 ClnCor: largest displacement from symmetrization is 3.04D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71385 -0.00053 -0.00098 -0.00096 -0.00195 2.71191 R2 2.71385 -0.00053 -0.00098 -0.00096 -0.00195 2.71191 R3 2.20427 -0.00062 0.00190 -0.00250 -0.00061 2.20367 R4 2.06178 -0.00102 0.00035 -0.00254 -0.00219 2.05958 R5 2.04718 -0.00015 -0.00005 -0.00038 -0.00043 2.04675 R6 2.05174 -0.00057 -0.00007 -0.00132 -0.00139 2.05034 R7 2.04718 -0.00015 -0.00005 -0.00038 -0.00043 2.04675 R8 2.05174 -0.00057 -0.00007 -0.00132 -0.00139 2.05034 A1 2.18189 0.00020 0.00124 0.00152 0.00269 2.18457 A2 1.57867 0.00004 -0.00154 0.00130 -0.00023 1.57844 A3 2.02988 -0.00005 0.00036 0.00006 0.00033 2.03022 A4 1.57867 0.00004 -0.00154 0.00130 -0.00023 1.57844 A5 2.02988 -0.00005 0.00036 0.00006 0.00033 2.03022 A6 1.83793 -0.00039 -0.00271 -0.00823 -0.01094 1.82699 A7 2.08348 0.00007 0.00043 -0.00004 0.00038 2.08386 A8 2.12203 -0.00007 -0.00053 -0.00001 -0.00055 2.12148 A9 2.07073 0.00000 0.00036 -0.00018 0.00018 2.07091 A10 2.08348 0.00007 0.00043 -0.00004 0.00038 2.08386 A11 2.12203 -0.00007 -0.00053 -0.00001 -0.00055 2.12148 A12 2.07073 0.00000 0.00036 -0.00018 0.00018 2.07091 D1 3.08369 0.00010 0.00023 0.00635 0.00659 3.09028 D2 -0.18599 0.00011 0.00243 0.00422 0.00666 -0.17934 D3 -1.61357 0.00017 -0.00268 0.00887 0.00619 -1.60737 D4 1.39993 0.00018 -0.00048 0.00675 0.00626 1.40619 D5 0.26020 -0.00025 -0.00648 0.00028 -0.00620 0.25400 D6 -3.00949 -0.00024 -0.00428 -0.00184 -0.00613 -3.01562 D7 -3.08369 -0.00010 -0.00023 -0.00635 -0.00659 -3.09028 D8 0.18599 -0.00011 -0.00243 -0.00422 -0.00666 0.17934 D9 1.61357 -0.00017 0.00268 -0.00887 -0.00619 1.60737 D10 -1.39993 -0.00018 0.00048 -0.00675 -0.00626 -1.40619 D11 -0.26020 0.00025 0.00648 -0.00028 0.00620 -0.25400 D12 3.00949 0.00024 0.00428 0.00184 0.00613 3.01562 Item Value Threshold Converged? Maximum Force 0.001022 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.007970 0.001800 NO RMS Displacement 0.002960 0.001200 NO Predicted change in Energy=-1.228780D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041001 -0.074513 -0.019516 2 6 0 0.029398 -0.022460 1.414573 3 1 0 0.965112 -0.085125 1.956424 4 1 0 -0.878410 0.195298 1.967459 5 6 0 -1.124664 -0.062649 -0.856500 6 1 0 -1.009594 -0.153893 -1.929590 7 1 0 -2.109535 0.152425 -0.455267 8 1 0 0.100199 1.089012 -0.070188 9 1 0 0.965406 -0.418529 -0.483171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435081 0.000000 3 H 2.181383 1.083093 0.000000 4 H 2.205943 1.084996 1.864760 0.000000 5 C 1.435081 2.547792 3.504313 2.846387 0.000000 6 H 2.181383 3.504313 4.359506 3.914861 1.083093 7 H 2.205943 2.846387 3.914861 2.717924 1.084996 8 H 1.166132 1.856044 2.496764 2.430721 1.856044 9 H 1.089883 2.152769 2.462272 3.127623 2.152769 6 7 8 9 6 H 0.000000 7 H 1.864760 0.000000 8 H 2.496764 2.430721 0.000000 9 H 2.462272 3.127623 1.786566 0.000000 Stoichiometry C3H6(1+,2) Framework group CS[SG(CH2),X(C2H4)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046058 -0.435760 0.000000 2 6 0 -0.046058 0.225032 1.273896 3 1 0 -0.094456 -0.366721 2.179753 4 1 0 0.118869 1.294040 1.358962 5 6 0 -0.046058 0.225032 -1.273896 6 1 0 -0.094456 -0.366721 -2.179753 7 1 0 0.118869 1.294040 -1.358962 8 1 0 1.119913 -0.455114 0.000000 9 1 0 -0.339691 -1.485344 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 45.6964432 9.4081351 8.1728767 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 70.6598394410 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.41D-05 NBF= 68 49 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 68 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261925/Gau-908424.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000000 -0.000000 -0.002228 Ang= -0.26 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (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") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7671 S= 0.5085 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=35807988. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -117.558400599 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0048 = 0.0000 = 0.0000 = 0.5000 = 0.7671 S= 0.5085 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7671, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120170 0.000105667 -0.000062935 2 6 -0.000042896 0.000164365 0.000031877 3 1 -0.000024524 -0.000043706 0.000012871 4 1 0.000056341 -0.000067421 -0.000010293 5 6 -0.000053384 0.000164000 0.000011238 6 1 -0.000024230 -0.000043695 0.000013451 7 1 0.000042497 -0.000067903 -0.000037537 8 1 0.000018079 -0.000292134 -0.000004017 9 1 -0.000092052 0.000080826 0.000045347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292134 RMS 0.000088833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290452 RMS 0.000063414 Search for a local minimum. Step number 9 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.30D-05 DEPred=-1.23D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 1.5864D+00 7.5180D-02 Trust test= 1.06D+00 RLast= 2.51D-02 DXMaxT set to 9.43D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00387 0.01572 0.01609 0.01746 0.02358 Eigenvalues --- 0.04191 0.12124 0.15665 0.15980 0.16000 Eigenvalues --- 0.16000 0.16070 0.21780 0.24540 0.29645 Eigenvalues --- 0.33626 0.34402 0.35254 0.35284 0.38867 Eigenvalues --- 0.39711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-1.20945994D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13434 -0.14828 0.01394 Iteration 1 RMS(Cart)= 0.00104862 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 ClnCor: largest displacement from symmetrization is 2.53D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71191 0.00004 -0.00014 0.00024 0.00009 2.71200 R2 2.71191 0.00004 -0.00014 0.00024 0.00009 2.71200 R3 2.20367 -0.00029 -0.00031 -0.00098 -0.00129 2.20238 R4 2.05958 -0.00012 -0.00034 0.00010 -0.00024 2.05935 R5 2.04675 -0.00001 -0.00005 0.00002 -0.00004 2.04671 R6 2.05034 -0.00007 -0.00018 -0.00001 -0.00019 2.05016 R7 2.04675 -0.00001 -0.00005 0.00002 -0.00004 2.04671 R8 2.05034 -0.00007 -0.00018 -0.00001 -0.00019 2.05016 A1 2.18457 -0.00003 0.00021 -0.00016 0.00005 2.18463 A2 1.57844 0.00000 0.00016 0.00062 0.00077 1.57921 A3 2.03022 0.00002 0.00000 -0.00006 -0.00006 2.03016 A4 1.57844 0.00000 0.00016 0.00062 0.00077 1.57921 A5 2.03022 0.00002 0.00000 -0.00006 -0.00006 2.03016 A6 1.82699 -0.00003 -0.00114 -0.00031 -0.00145 1.82553 A7 2.08386 0.00001 -0.00000 0.00015 0.00015 2.08401 A8 2.12148 0.00002 -0.00001 0.00035 0.00034 2.12182 A9 2.07091 -0.00003 -0.00002 -0.00008 -0.00010 2.07081 A10 2.08386 0.00001 -0.00000 0.00015 0.00015 2.08401 A11 2.12148 0.00002 -0.00001 0.00035 0.00034 2.12182 A12 2.07091 -0.00003 -0.00002 -0.00008 -0.00010 2.07081 D1 3.09028 -0.00003 0.00086 -0.00207 -0.00121 3.08907 D2 -0.17934 0.00004 0.00060 0.00177 0.00237 -0.17696 D3 -1.60737 -0.00002 0.00116 -0.00088 0.00028 -1.60710 D4 1.40619 0.00004 0.00090 0.00296 0.00386 1.41006 D5 0.25400 -0.00004 -0.00005 -0.00092 -0.00097 0.25303 D6 -3.01562 0.00002 -0.00030 0.00292 0.00262 -3.01300 D7 -3.09028 0.00003 -0.00086 0.00207 0.00121 -3.08907 D8 0.17934 -0.00004 -0.00060 -0.00177 -0.00237 0.17696 D9 1.60737 0.00002 -0.00116 0.00088 -0.00028 1.60710 D10 -1.40619 -0.00004 -0.00090 -0.00296 -0.00386 -1.41006 D11 -0.25400 0.00004 0.00005 0.00092 0.00097 -0.25303 D12 3.01562 -0.00002 0.00030 -0.00292 -0.00262 3.01300 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.003574 0.001800 NO RMS Displacement 0.001048 0.001200 YES Predicted change in Energy=-6.044454D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040894 -0.073782 -0.019475 2 6 0 0.029335 -0.021542 1.414658 3 1 0 0.964850 -0.085501 1.956664 4 1 0 -0.878603 0.194324 1.967877 5 6 0 -1.124782 -0.061733 -0.856525 6 1 0 -1.009937 -0.154272 -1.929510 7 1 0 -2.109973 0.151442 -0.455330 8 1 0 0.102090 1.088912 -0.071148 9 1 0 0.965040 -0.418284 -0.482990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435130 0.000000 3 H 2.181504 1.083074 0.000000 4 H 2.206111 1.084897 1.864603 0.000000 5 C 1.435130 2.547916 3.504449 2.846650 0.000000 6 H 2.181504 3.504449 4.359686 3.915149 1.083074 7 H 2.206111 2.846650 3.915149 2.718463 1.084897 8 H 1.165450 1.856346 2.497123 2.433037 1.856346 9 H 1.089759 2.152676 2.462247 3.127469 2.152676 6 7 8 9 6 H 0.000000 7 H 1.864603 0.000000 8 H 2.497123 2.433037 0.000000 9 H 2.462247 3.127469 1.784920 0.000000 Stoichiometry C3H6(1+,2) Framework group CS[SG(CH2),X(C2H4)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045741 -0.435712 0.000000 2 6 0 -0.045741 0.225068 1.273958 3 1 0 -0.095276 -0.366512 2.179843 4 1 0 0.116979 1.294298 1.359232 5 6 0 -0.045741 0.225068 -1.273958 6 1 0 -0.095276 -0.366512 -2.179843 7 1 0 0.116979 1.294298 -1.359232 8 1 0 1.119514 -0.457010 0.000000 9 1 0 -0.339579 -1.485109 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 45.6981724 9.4073927 8.1718975 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 70.6598425477 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.41D-05 NBF= 68 49 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 68 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261925/Gau-908424.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000110 Ang= -0.01 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (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") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7671 S= 0.5085 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=35807988. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -117.558401026 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0048 = 0.0000 = 0.0000 = 0.5000 = 0.7671 S= 0.5085 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7671, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021351 0.000045937 -0.000011663 2 6 -0.000028765 -0.000082904 -0.000004425 3 1 0.000004767 0.000027352 -0.000005848 4 1 0.000006886 0.000030251 -0.000006309 5 6 -0.000012203 -0.000082327 0.000028167 6 1 0.000007142 0.000027435 -0.000001173 7 1 0.000008723 0.000030315 -0.000002695 8 1 0.000000688 -0.000002685 -0.000000302 9 1 -0.000008590 0.000006626 0.000004248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082904 RMS 0.000028480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024036 RMS 0.000013086 Search for a local minimum. Step number 10 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -4.27D-07 DEPred=-6.04D-07 R= 7.06D-01 Trust test= 7.06D-01 RLast= 8.07D-03 DXMaxT set to 9.43D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00402 0.01572 0.01607 0.02170 0.02619 Eigenvalues --- 0.04027 0.12124 0.15665 0.15957 0.16000 Eigenvalues --- 0.16000 0.16078 0.20924 0.23410 0.29484 Eigenvalues --- 0.33626 0.34179 0.35254 0.35268 0.38667 Eigenvalues --- 0.39711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-1.50523790D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67747 0.35666 -0.04202 0.00789 Iteration 1 RMS(Cart)= 0.00029014 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000162 ClnCor: largest displacement from symmetrization is 3.46D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71200 -0.00002 -0.00003 0.00002 -0.00001 2.71199 R2 2.71200 -0.00002 -0.00003 0.00002 -0.00001 2.71199 R3 2.20238 -0.00000 0.00026 -0.00031 -0.00004 2.20234 R4 2.05935 -0.00001 -0.00002 -0.00004 -0.00006 2.05928 R5 2.04671 -0.00000 0.00000 0.00000 0.00000 2.04671 R6 2.05016 -0.00000 0.00002 -0.00003 -0.00001 2.05015 R7 2.04671 -0.00000 0.00000 0.00000 0.00000 2.04671 R8 2.05016 -0.00000 0.00002 -0.00003 -0.00001 2.05015 A1 2.18463 -0.00002 -0.00001 -0.00012 -0.00013 2.18450 A2 1.57921 0.00000 -0.00015 0.00006 -0.00010 1.57911 A3 2.03016 0.00001 0.00000 0.00005 0.00006 2.03022 A4 1.57921 0.00000 -0.00015 0.00006 -0.00010 1.57911 A5 2.03016 0.00001 0.00000 0.00005 0.00006 2.03022 A6 1.82553 -0.00000 0.00028 -0.00008 0.00020 1.82573 A7 2.08401 -0.00001 -0.00006 0.00001 -0.00006 2.08395 A8 2.12182 -0.00000 -0.00009 0.00003 -0.00006 2.12176 A9 2.07081 0.00001 0.00001 -0.00004 -0.00002 2.07078 A10 2.08401 -0.00001 -0.00006 0.00001 -0.00006 2.08395 A11 2.12182 -0.00000 -0.00009 0.00003 -0.00006 2.12176 A12 2.07081 0.00001 0.00001 -0.00004 -0.00002 2.07078 D1 3.08907 0.00002 0.00060 -0.00009 0.00051 3.08957 D2 -0.17696 -0.00002 -0.00070 -0.00011 -0.00082 -0.17778 D3 -1.60710 0.00002 0.00031 0.00001 0.00032 -1.60678 D4 1.41006 -0.00002 -0.00100 -0.00001 -0.00101 1.40905 D5 0.25303 0.00002 0.00055 -0.00005 0.00050 0.25353 D6 -3.01300 -0.00002 -0.00076 -0.00007 -0.00083 -3.01383 D7 -3.08907 -0.00002 -0.00060 0.00009 -0.00051 -3.08957 D8 0.17696 0.00002 0.00070 0.00011 0.00082 0.17778 D9 1.60710 -0.00002 -0.00031 -0.00001 -0.00032 1.60678 D10 -1.41006 0.00002 0.00100 0.00001 0.00101 -1.40905 D11 -0.25303 -0.00002 -0.00055 0.00005 -0.00050 -0.25353 D12 3.01300 0.00002 0.00076 0.00007 0.00083 3.01383 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000660 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-7.516641D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4351 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4351 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1654 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0898 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0831 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0849 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0831 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,5) 125.17 -DE/DX = 0.0 ! ! A2 A(2,1,8) 90.4821 -DE/DX = 0.0 ! ! A3 A(2,1,9) 116.3197 -DE/DX = 0.0 ! ! A4 A(5,1,8) 90.4821 -DE/DX = 0.0 ! ! A5 A(5,1,9) 116.3197 -DE/DX = 0.0 ! ! A6 A(8,1,9) 104.5955 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.405 -DE/DX = 0.0 ! ! A8 A(1,2,4) 121.5711 -DE/DX = 0.0 ! ! A9 A(3,2,4) 118.6485 -DE/DX = 0.0 ! ! A10 A(1,5,6) 119.405 -DE/DX = 0.0 ! ! A11 A(1,5,7) 121.5711 -DE/DX = 0.0 ! ! A12 A(6,5,7) 118.6485 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 176.9906 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -10.1393 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -92.0798 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) 80.7902 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 14.4975 -DE/DX = 0.0 ! ! D6 D(9,1,2,4) -172.6324 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) -176.9906 -DE/DX = 0.0 ! ! D8 D(2,1,5,7) 10.1393 -DE/DX = 0.0 ! ! D9 D(8,1,5,6) 92.0798 -DE/DX = 0.0 ! ! D10 D(8,1,5,7) -80.7902 -DE/DX = 0.0 ! ! D11 D(9,1,5,6) -14.4975 -DE/DX = 0.0 ! ! D12 D(9,1,5,7) 172.6324 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040894 -0.073782 -0.019475 2 6 0 0.029335 -0.021542 1.414658 3 1 0 0.964850 -0.085501 1.956664 4 1 0 -0.878603 0.194324 1.967877 5 6 0 -1.124782 -0.061733 -0.856525 6 1 0 -1.009937 -0.154272 -1.929510 7 1 0 -2.109973 0.151442 -0.455330 8 1 0 0.102090 1.088912 -0.071148 9 1 0 0.965040 -0.418284 -0.482990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435130 0.000000 3 H 2.181504 1.083074 0.000000 4 H 2.206111 1.084897 1.864603 0.000000 5 C 1.435130 2.547916 3.504449 2.846650 0.000000 6 H 2.181504 3.504449 4.359686 3.915149 1.083074 7 H 2.206111 2.846650 3.915149 2.718463 1.084897 8 H 1.165450 1.856346 2.497123 2.433037 1.856346 9 H 1.089759 2.152676 2.462247 3.127469 2.152676 6 7 8 9 6 H 0.000000 7 H 1.864603 0.000000 8 H 2.497123 2.433037 0.000000 9 H 2.462247 3.127469 1.784920 0.000000 Stoichiometry C3H6(1+,2) Framework group CS[SG(CH2),X(C2H4)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045741 -0.435712 0.000000 2 6 0 -0.045741 0.225068 1.273958 3 1 0 -0.095276 -0.366512 2.179843 4 1 0 0.116979 1.294298 1.359232 5 6 0 -0.045741 0.225068 -1.273958 6 1 0 -0.095276 -0.366512 -2.179843 7 1 0 0.116979 1.294298 -1.359232 8 1 0 1.119514 -0.457010 0.000000 9 1 0 -0.339579 -1.485109 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 45.6981724 9.4073927 8.1718975 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (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") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (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 2-A". Alpha occ. eigenvalues -- -10.46410 -10.46410 -10.45185 -1.08423 -0.94656 Alpha occ. eigenvalues -- -0.82780 -0.73799 -0.69713 -0.68488 -0.64465 Alpha occ. eigenvalues -- -0.61810 -0.46356 Alpha virt. eigenvalues -- -0.34300 -0.17926 -0.13961 -0.13243 -0.12870 Alpha virt. eigenvalues -- -0.10269 -0.09469 -0.08447 -0.05859 -0.05648 Alpha virt. eigenvalues -- -0.05487 -0.04487 -0.01843 -0.01796 -0.00556 Alpha virt. eigenvalues -- 0.02780 0.03358 0.05223 0.06028 0.09812 Alpha virt. eigenvalues -- 0.10709 0.18116 0.20943 0.22508 0.23690 Alpha virt. eigenvalues -- 0.25378 0.27728 0.32828 0.32906 0.33817 Alpha virt. eigenvalues -- 0.36362 0.37776 0.39751 0.43203 0.44258 Alpha virt. eigenvalues -- 0.45000 0.47282 0.49617 0.50073 0.52922 Alpha virt. eigenvalues -- 0.56890 0.58245 0.66291 0.72601 0.76822 Alpha virt. eigenvalues -- 0.83811 0.85717 0.92542 0.95103 0.99989 Alpha virt. eigenvalues -- 1.02455 1.08796 1.09960 1.15286 1.37607 Alpha virt. eigenvalues -- 1.47295 1.49203 1.52522 1.57347 1.60936 Alpha virt. eigenvalues -- 1.71740 1.72224 1.86782 1.88487 1.90930 Alpha virt. eigenvalues -- 1.96467 1.96769 2.01100 2.17938 2.18661 Alpha virt. eigenvalues -- 2.23344 2.25983 2.38604 2.45346 2.49022 Alpha virt. eigenvalues -- 2.54993 2.56151 2.58768 2.60411 2.69768 Alpha virt. eigenvalues -- 2.83123 2.87958 2.89243 2.90603 2.92074 Alpha virt. eigenvalues -- 2.99908 3.05389 3.07160 3.10382 3.20160 Alpha virt. eigenvalues -- 3.24079 3.28491 3.31825 3.34501 3.35366 Alpha virt. eigenvalues -- 3.48368 3.52822 3.86183 3.87188 3.91581 Alpha virt. eigenvalues -- 4.33019 4.55863 23.63679 23.64978 23.67914 Beta occ. eigenvalues -- -10.45530 -10.45526 -10.45335 -1.07390 -0.92126 Beta occ. eigenvalues -- -0.81794 -0.73378 -0.69086 -0.67433 -0.63853 Beta occ. eigenvalues -- -0.61448 Beta virt. eigenvalues -- -0.34266 -0.28855 -0.17878 -0.13965 -0.13017 Beta virt. eigenvalues -- -0.12552 -0.10044 -0.08989 -0.08330 -0.05528 Beta virt. eigenvalues -- -0.05119 -0.04977 -0.04292 -0.01674 -0.00971 Beta virt. eigenvalues -- -0.00261 0.03010 0.03491 0.05464 0.06304 Beta virt. eigenvalues -- 0.10029 0.11112 0.18204 0.20901 0.22694 Beta virt. eigenvalues -- 0.24398 0.26407 0.29148 0.35044 0.35717 Beta virt. eigenvalues -- 0.36468 0.36691 0.38299 0.40161 0.43102 Beta virt. eigenvalues -- 0.44655 0.45155 0.49144 0.50516 0.51042 Beta virt. eigenvalues -- 0.53938 0.58280 0.59079 0.67304 0.73224 Beta virt. eigenvalues -- 0.77542 0.84073 0.86155 0.93555 0.96169 Beta virt. eigenvalues -- 1.00014 1.03016 1.10155 1.10622 1.15511 Beta virt. eigenvalues -- 1.37610 1.47884 1.49713 1.52590 1.57295 Beta virt. eigenvalues -- 1.61068 1.71681 1.72652 1.86042 1.88757 Beta virt. eigenvalues -- 1.91166 1.96701 1.96932 2.01103 2.18114 Beta virt. eigenvalues -- 2.19024 2.23558 2.26225 2.38473 2.46893 Beta virt. eigenvalues -- 2.50860 2.55283 2.56817 2.59857 2.63400 Beta virt. eigenvalues -- 2.70075 2.84960 2.89737 2.90859 2.92257 Beta virt. eigenvalues -- 2.94522 3.03418 3.06418 3.09372 3.12270 Beta virt. eigenvalues -- 3.21442 3.24725 3.30015 3.33995 3.35352 Beta virt. eigenvalues -- 3.36048 3.51509 3.55098 3.87152 3.88168 Beta virt. eigenvalues -- 3.91503 4.33399 4.56677 23.64255 23.66031 Beta virt. eigenvalues -- 23.68241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194561 0.165329 -0.033894 -0.024695 0.165329 -0.033894 2 C 0.165329 5.102876 0.399116 0.388985 0.070162 0.010321 3 H -0.033894 0.399116 0.439286 -0.015801 0.010321 -0.000104 4 H -0.024695 0.388985 -0.015801 0.451701 0.001243 -0.000045 5 C 0.165329 0.070162 0.010321 0.001243 5.102876 0.399116 6 H -0.033894 0.010321 -0.000104 -0.000045 0.399116 0.439286 7 H -0.024695 0.001243 -0.000045 0.002408 0.388985 -0.015801 8 H 0.391647 -0.041075 -0.000083 0.000457 -0.041075 -0.000083 9 H 0.402964 -0.025849 -0.002929 0.003021 -0.025849 -0.002929 7 8 9 1 C -0.024695 0.391647 0.402964 2 C 0.001243 -0.041075 -0.025849 3 H -0.000045 -0.000083 -0.002929 4 H 0.002408 0.000457 0.003021 5 C 0.388985 -0.041075 -0.025849 6 H -0.015801 -0.000083 -0.002929 7 H 0.451701 0.000457 0.003021 8 H 0.000457 0.355875 -0.005233 9 H 0.003021 -0.005233 0.441740 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.047413 0.001216 0.000441 -0.001440 0.001216 0.000441 2 C 0.001216 0.666491 0.000550 -0.000731 -0.056375 -0.001186 3 H 0.000441 0.000550 -0.034204 0.002207 -0.001186 0.000020 4 H -0.001440 -0.000731 0.002207 -0.032687 0.003075 -0.000012 5 C 0.001216 -0.056375 -0.001186 0.003075 0.666491 0.000550 6 H 0.000441 -0.001186 0.000020 -0.000012 0.000550 -0.034204 7 H -0.001440 0.003075 -0.000012 -0.000113 -0.000731 0.002207 8 H -0.028791 0.010810 -0.000085 -0.000122 0.010810 -0.000085 9 H 0.001186 -0.000333 0.000207 -0.000125 -0.000333 0.000207 7 8 9 1 C -0.001440 -0.028791 0.001186 2 C 0.003075 0.010810 -0.000333 3 H -0.000012 -0.000085 0.000207 4 H -0.000113 -0.000122 -0.000125 5 C -0.000731 0.010810 -0.000333 6 H 0.002207 -0.000085 0.000207 7 H -0.032687 -0.000122 -0.000125 8 H -0.000122 -0.044370 0.001009 9 H -0.000125 0.001009 0.000826 Mulliken charges and spin densities: 1 2 1 C -0.202653 -0.074587 2 C -0.071109 0.623518 3 H 0.204132 -0.032062 4 H 0.192725 -0.029948 5 C -0.071109 0.623518 6 H 0.204132 -0.032062 7 H 0.192725 -0.029948 8 H 0.339112 -0.050947 9 H 0.212045 0.002519 Sum of Mulliken charges = 1.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.348504 -0.123015 2 C 0.325748 0.561507 5 C 0.325748 0.561507 Electronic spatial extent (au): = 179.1649 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7444 Y= -0.0614 Z= 0.0000 Tot= 0.7469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.2494 YY= -13.9785 ZZ= -8.4704 XY= 0.1259 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0167 YY= -0.7457 ZZ= 4.7624 XY= 0.1259 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2541 YYY= 1.1355 ZZZ= 0.0000 XYY= -0.1610 XXY= -0.9825 XXZ= -0.0000 XZZ= -1.1660 YZZ= 0.1515 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21.0619 YYYY= -37.3761 ZZZZ= -120.3964 XXXY= -1.9117 XXXZ= -0.0000 YYYX= 1.5044 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -11.8347 XXZZ= -32.5504 YYZZ= -28.8597 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5001 N-N= 7.065984254766D+01 E-N=-4.072420141826D+02 KE= 1.169987568321D+02 Symmetry A' KE= 7.586652833917D+01 Symmetry A" KE= 4.113222849291D+01 Symmetry A' SP=-1.159059307276D-14 Symmetry A" SP= 1.000000000000D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.03280 -36.87265 -13.15708 -12.29939 2 C(13) 0.04780 53.73476 19.17390 17.92399 3 H(1) -0.00939 -41.96782 -14.97516 -13.99896 4 H(1) -0.00893 -39.93678 -14.25044 -13.32148 5 C(13) 0.04780 53.73476 19.17390 17.92399 6 H(1) -0.00939 -41.96782 -14.97516 -13.99896 7 H(1) -0.00893 -39.93678 -14.25044 -13.32148 8 H(1) -0.02797 -125.01739 -44.60931 -41.70131 9 H(1) -0.00001 -0.05106 -0.01822 -0.01703 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.070145 0.011688 0.058457 2 Atom 0.686114 -0.341111 -0.345003 3 Atom -0.003387 -0.018772 0.022159 4 Atom -0.004014 0.041980 -0.037967 5 Atom 0.686114 -0.341111 -0.345003 6 Atom -0.003387 -0.018772 0.022159 7 Atom -0.004014 0.041980 -0.037967 8 Atom -0.023885 -0.013153 0.037038 9 Atom -0.009073 0.003563 0.005511 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.019384 -0.000000 -0.000000 2 Atom -0.094928 0.083551 -0.013832 3 Atom -0.000692 -0.002464 -0.041301 4 Atom 0.008477 0.004093 0.009075 5 Atom -0.094928 -0.083551 0.013832 6 Atom -0.000692 0.002464 0.041301 7 Atom 0.008477 -0.004093 -0.009075 8 Atom -0.015520 0.000000 -0.000000 9 Atom 0.000414 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0745 -9.998 -3.567 -3.335 0.9756 -0.2194 -0.0000 1 C(13) Bbb 0.0160 2.153 0.768 0.718 0.2194 0.9756 0.0000 Bcc 0.0585 7.844 2.799 2.617 -0.0000 -0.0000 1.0000 Baa -0.3570 -47.909 -17.095 -15.981 -0.0017 0.6502 0.7597 2 C(13) Bbb -0.3446 -46.242 -16.500 -15.425 0.1218 0.7542 -0.6453 Bcc 0.7016 94.152 33.596 31.406 0.9926 -0.0914 0.0804 Baa -0.0445 -23.736 -8.470 -7.917 0.0459 0.8484 0.5274 3 H(1) Bbb -0.0034 -1.792 -0.639 -0.598 0.9984 -0.0568 0.0045 Bcc 0.0478 25.528 9.109 8.515 -0.0337 -0.5264 0.8496 Baa -0.0393 -20.952 -7.476 -6.989 -0.0907 -0.1012 0.9907 4 H(1) Bbb -0.0054 -2.857 -1.019 -0.953 0.9795 -0.1889 0.0704 Bcc 0.0446 23.809 8.496 7.942 0.1800 0.9768 0.1163 Baa -0.3570 -47.909 -17.095 -15.981 0.0017 -0.6502 0.7597 5 C(13) Bbb -0.3446 -46.242 -16.500 -15.425 0.1218 0.7542 0.6453 Bcc 0.7016 94.152 33.596 31.406 0.9926 -0.0914 -0.0804 Baa -0.0445 -23.736 -8.470 -7.917 0.0459 0.8484 -0.5274 6 H(1) Bbb -0.0034 -1.792 -0.639 -0.598 0.9984 -0.0568 -0.0045 Bcc 0.0478 25.528 9.109 8.515 0.0337 0.5264 0.8496 Baa -0.0393 -20.952 -7.476 -6.989 0.0907 0.1012 0.9907 7 H(1) Bbb -0.0054 -2.857 -1.019 -0.953 0.9795 -0.1889 -0.0704 Bcc 0.0446 23.809 8.496 7.942 0.1800 0.9768 -0.1163 Baa -0.0349 -18.643 -6.652 -6.218 0.8145 0.5802 0.0000 8 H(1) Bbb -0.0021 -1.119 -0.399 -0.373 -0.5802 0.8145 0.0000 Bcc 0.0370 19.762 7.051 6.592 0.0000 -0.0000 1.0000 Baa -0.0091 -4.848 -1.730 -1.617 0.9995 -0.0327 -0.0000 9 H(1) Bbb 0.0036 1.908 0.681 0.636 0.0327 0.9995 -0.0000 Bcc 0.0055 2.940 1.049 0.981 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- B after Tr= -0.042526 0.052522 0.020681 Rot= 0.999990 -0.002048 -0.000071 -0.004030 Ang= -0.52 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.4351303 B2=1.08307383 B3=1.0848974 B4=1.4351303 B5=1.08307383 B6=1.0848974 B7=1.16544971 B8=1.08975891 A1=119.40498422 A2=121.57113063 A3=125.16998964 A4=119.40498422 A5=121.57113063 A6=90.48210956 A7=116.31967433 D1=172.8700361 D2=176.99064132 D3=-176.99064132 D4=10.13932258 D5=-92.07980821 D6=14.49751666 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\UB3LYP\6-311+G(2d,p)\C3H6(1+,2)\ESSELMAN\12- May-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C3H6(+1) isomer 2 Cs\\1,2 \C,0.0408939081,-0.0737820962,-0.019474859\C,0.0293353024,-0.021541899 9,1.4146577474\H,0.9648495534,-0.0855005869,1.9566644716\H,-0.87860320 14,0.1943241757,1.9678773033\C,-1.1247823118,-0.0617334656,-0.85652488 93\H,-1.0099374694,-0.1542715522,-1.9295096428\H,-2.109973119,0.151442 3373,-0.4553297786\H,0.1020902016,1.0889121774,-0.0711475962\H,0.96504 02139,-0.4182843897,-0.4829899573\\Version=ES64L-G16RevC.01\State=2-A" \HF=-117.558401\S2=0.767111\S2-1=0.\S2A=0.750089\RMSD=6.279e-09\RMSF=2 .848e-05\Dipole=0.0321138,0.2913149,-0.0214741\Quadrupole=0.2765603,-2 .9698091,2.6932487,-0.141859,1.6612178,0.1872991\PG=CS [SG(C1H2),X(C2H 4)]\\@ The archive entry for this job was punched. ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 2 minutes 39.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 39.8 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon May 12 21:04:37 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/261925/Gau-908424.chk" -------------------- C3H6(+1) isomer 2 Cs -------------------- Charge = 1 Multiplicity = 2 Redundant internal coordinates found in file. (old form). C,0,0.0408939081,-0.0737820962,-0.019474859 C,0,0.0293353024,-0.0215418999,1.4146577474 H,0,0.9648495534,-0.0855005869,1.9566644716 H,0,-0.8786032014,0.1943241757,1.9678773033 C,0,-1.1247823118,-0.0617334656,-0.8565248893 H,0,-1.0099374694,-0.1542715522,-1.9295096428 H,0,-2.109973119,0.1514423373,-0.4553297786 H,0,0.1020902016,1.0889121774,-0.0711475962 H,0,0.9650402139,-0.4182843897,-0.4829899573 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4351 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4351 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1654 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0898 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0831 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0849 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0831 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.0849 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 125.17 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 90.4821 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 116.3197 calculate D2E/DX2 analytically ! ! A4 A(5,1,8) 90.4821 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 116.3197 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 104.5955 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.405 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 121.5711 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 118.6485 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 119.405 calculate D2E/DX2 analytically ! ! A11 A(1,5,7) 121.5711 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 118.6485 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 176.9906 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -10.1393 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -92.0798 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,4) 80.7902 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) 14.4975 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,4) -172.6324 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) -176.9906 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,7) 10.1393 calculate D2E/DX2 analytically ! ! D9 D(8,1,5,6) 92.0798 calculate D2E/DX2 analytically ! ! D10 D(8,1,5,7) -80.7902 calculate D2E/DX2 analytically ! ! D11 D(9,1,5,6) -14.4975 calculate D2E/DX2 analytically ! ! D12 D(9,1,5,7) 172.6324 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040894 -0.073782 -0.019475 2 6 0 0.029335 -0.021542 1.414658 3 1 0 0.964850 -0.085501 1.956664 4 1 0 -0.878603 0.194324 1.967877 5 6 0 -1.124782 -0.061733 -0.856525 6 1 0 -1.009937 -0.154272 -1.929510 7 1 0 -2.109973 0.151442 -0.455330 8 1 0 0.102090 1.088912 -0.071148 9 1 0 0.965040 -0.418284 -0.482990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435130 0.000000 3 H 2.181504 1.083074 0.000000 4 H 2.206111 1.084897 1.864603 0.000000 5 C 1.435130 2.547916 3.504449 2.846650 0.000000 6 H 2.181504 3.504449 4.359686 3.915149 1.083074 7 H 2.206111 2.846650 3.915149 2.718463 1.084897 8 H 1.165450 1.856346 2.497123 2.433037 1.856346 9 H 1.089759 2.152676 2.462247 3.127469 2.152676 6 7 8 9 6 H 0.000000 7 H 1.864603 0.000000 8 H 2.497123 2.433037 0.000000 9 H 2.462247 3.127469 1.784920 0.000000 Stoichiometry C3H6(1+,2) Framework group CS[SG(CH2),X(C2H4)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045741 -0.435712 -0.000000 2 6 0 -0.045741 0.225068 1.273958 3 1 0 -0.095276 -0.366512 2.179843 4 1 0 0.116979 1.294298 1.359232 5 6 0 -0.045741 0.225068 -1.273958 6 1 0 -0.095276 -0.366512 -2.179843 7 1 0 0.116979 1.294298 -1.359232 8 1 0 1.119514 -0.457010 -0.000000 9 1 0 -0.339579 -1.485109 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 45.6981724 9.4073927 8.1718975 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 70.6598425477 Hartrees. NAtoms= 9 NActive= 9 NUniq= 6 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 8.41D-05 NBF= 68 49 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 68 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261925/Gau-908424.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (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") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7671 S= 0.5085 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=35807988. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -117.558401026 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0048 = 0.0000 = 0.0000 = 0.5000 = 0.7671 S= 0.5085 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7671, after 0.7501 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 11 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 11 NVA= 105 NVB= 106 **** Warning!!: The largest alpha MO coefficient is 0.54941566D+02 **** Warning!!: The largest beta MO coefficient is 0.53869668D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=35812164. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 1.16D-14 4.76D-09 XBig12= 3.23D+02 1.68D+01. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.16D-14 4.76D-09 XBig12= 6.11D+01 1.29D+00. 21 vectors produced by pass 2 Test12= 1.16D-14 4.76D-09 XBig12= 1.68D+00 3.54D-01. 21 vectors produced by pass 3 Test12= 1.16D-14 4.76D-09 XBig12= 1.08D-02 1.42D-02. 21 vectors produced by pass 4 Test12= 1.16D-14 4.76D-09 XBig12= 7.55D-05 1.78D-03. 21 vectors produced by pass 5 Test12= 1.16D-14 4.76D-09 XBig12= 3.12D-07 6.96D-05. 10 vectors produced by pass 6 Test12= 1.16D-14 4.76D-09 XBig12= 9.93D-10 4.08D-06. 3 vectors produced by pass 7 Test12= 1.16D-14 4.76D-09 XBig12= 5.47D-12 2.45D-07. 1 vectors produced by pass 8 Test12= 1.16D-14 4.76D-09 XBig12= 2.02D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 140 with 21 vectors. Isotropic polarizability for W= 0.000000 40.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (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") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (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 2-A". Alpha occ. eigenvalues -- -10.46410 -10.46410 -10.45185 -1.08423 -0.94656 Alpha occ. eigenvalues -- -0.82780 -0.73799 -0.69713 -0.68488 -0.64465 Alpha occ. eigenvalues -- -0.61810 -0.46356 Alpha virt. eigenvalues -- -0.34300 -0.17926 -0.13961 -0.13243 -0.12870 Alpha virt. eigenvalues -- -0.10269 -0.09469 -0.08447 -0.05859 -0.05648 Alpha virt. eigenvalues -- -0.05487 -0.04487 -0.01843 -0.01796 -0.00556 Alpha virt. eigenvalues -- 0.02780 0.03358 0.05223 0.06028 0.09812 Alpha virt. eigenvalues -- 0.10709 0.18116 0.20943 0.22508 0.23690 Alpha virt. eigenvalues -- 0.25378 0.27728 0.32828 0.32906 0.33817 Alpha virt. eigenvalues -- 0.36362 0.37776 0.39751 0.43203 0.44258 Alpha virt. eigenvalues -- 0.45000 0.47282 0.49617 0.50073 0.52922 Alpha virt. eigenvalues -- 0.56890 0.58245 0.66291 0.72601 0.76822 Alpha virt. eigenvalues -- 0.83811 0.85717 0.92542 0.95103 0.99989 Alpha virt. eigenvalues -- 1.02455 1.08796 1.09960 1.15286 1.37607 Alpha virt. eigenvalues -- 1.47295 1.49203 1.52522 1.57347 1.60936 Alpha virt. eigenvalues -- 1.71740 1.72224 1.86782 1.88487 1.90930 Alpha virt. eigenvalues -- 1.96467 1.96769 2.01100 2.17938 2.18661 Alpha virt. eigenvalues -- 2.23344 2.25983 2.38604 2.45346 2.49022 Alpha virt. eigenvalues -- 2.54993 2.56151 2.58768 2.60411 2.69768 Alpha virt. eigenvalues -- 2.83123 2.87958 2.89243 2.90603 2.92074 Alpha virt. eigenvalues -- 2.99908 3.05389 3.07160 3.10382 3.20160 Alpha virt. eigenvalues -- 3.24079 3.28491 3.31825 3.34501 3.35366 Alpha virt. eigenvalues -- 3.48368 3.52822 3.86183 3.87188 3.91581 Alpha virt. eigenvalues -- 4.33019 4.55863 23.63679 23.64978 23.67914 Beta occ. eigenvalues -- -10.45530 -10.45526 -10.45335 -1.07390 -0.92126 Beta occ. eigenvalues -- -0.81794 -0.73378 -0.69086 -0.67433 -0.63853 Beta occ. eigenvalues -- -0.61448 Beta virt. eigenvalues -- -0.34266 -0.28855 -0.17878 -0.13965 -0.13017 Beta virt. eigenvalues -- -0.12552 -0.10044 -0.08989 -0.08330 -0.05528 Beta virt. eigenvalues -- -0.05119 -0.04977 -0.04292 -0.01674 -0.00971 Beta virt. eigenvalues -- -0.00261 0.03010 0.03491 0.05464 0.06304 Beta virt. eigenvalues -- 0.10029 0.11112 0.18204 0.20901 0.22694 Beta virt. eigenvalues -- 0.24398 0.26407 0.29148 0.35044 0.35717 Beta virt. eigenvalues -- 0.36468 0.36691 0.38299 0.40161 0.43102 Beta virt. eigenvalues -- 0.44655 0.45155 0.49144 0.50516 0.51042 Beta virt. eigenvalues -- 0.53938 0.58280 0.59079 0.67304 0.73224 Beta virt. eigenvalues -- 0.77542 0.84073 0.86155 0.93555 0.96169 Beta virt. eigenvalues -- 1.00014 1.03016 1.10155 1.10622 1.15511 Beta virt. eigenvalues -- 1.37610 1.47884 1.49713 1.52590 1.57295 Beta virt. eigenvalues -- 1.61068 1.71681 1.72652 1.86042 1.88757 Beta virt. eigenvalues -- 1.91166 1.96701 1.96932 2.01103 2.18114 Beta virt. eigenvalues -- 2.19024 2.23558 2.26225 2.38473 2.46893 Beta virt. eigenvalues -- 2.50860 2.55283 2.56817 2.59857 2.63400 Beta virt. eigenvalues -- 2.70075 2.84960 2.89737 2.90859 2.92257 Beta virt. eigenvalues -- 2.94522 3.03418 3.06418 3.09372 3.12270 Beta virt. eigenvalues -- 3.21442 3.24725 3.30015 3.33995 3.35352 Beta virt. eigenvalues -- 3.36048 3.51509 3.55098 3.87152 3.88168 Beta virt. eigenvalues -- 3.91503 4.33399 4.56677 23.64255 23.66031 Beta virt. eigenvalues -- 23.68241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194561 0.165329 -0.033894 -0.024695 0.165329 -0.033894 2 C 0.165329 5.102876 0.399116 0.388985 0.070163 0.010321 3 H -0.033894 0.399116 0.439286 -0.015801 0.010321 -0.000104 4 H -0.024695 0.388985 -0.015801 0.451701 0.001243 -0.000045 5 C 0.165329 0.070163 0.010321 0.001243 5.102876 0.399116 6 H -0.033894 0.010321 -0.000104 -0.000045 0.399116 0.439286 7 H -0.024695 0.001243 -0.000045 0.002408 0.388985 -0.015801 8 H 0.391647 -0.041075 -0.000083 0.000457 -0.041075 -0.000083 9 H 0.402964 -0.025849 -0.002929 0.003021 -0.025849 -0.002929 7 8 9 1 C -0.024695 0.391647 0.402964 2 C 0.001243 -0.041075 -0.025849 3 H -0.000045 -0.000083 -0.002929 4 H 0.002408 0.000457 0.003021 5 C 0.388985 -0.041075 -0.025849 6 H -0.015801 -0.000083 -0.002929 7 H 0.451701 0.000457 0.003021 8 H 0.000457 0.355874 -0.005232 9 H 0.003021 -0.005232 0.441740 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.047413 0.001216 0.000441 -0.001440 0.001216 0.000441 2 C 0.001216 0.666491 0.000550 -0.000731 -0.056374 -0.001186 3 H 0.000441 0.000550 -0.034204 0.002207 -0.001186 0.000020 4 H -0.001440 -0.000731 0.002207 -0.032687 0.003075 -0.000012 5 C 0.001216 -0.056374 -0.001186 0.003075 0.666491 0.000550 6 H 0.000441 -0.001186 0.000020 -0.000012 0.000550 -0.034204 7 H -0.001440 0.003075 -0.000012 -0.000113 -0.000731 0.002207 8 H -0.028791 0.010810 -0.000085 -0.000122 0.010810 -0.000085 9 H 0.001186 -0.000333 0.000207 -0.000125 -0.000333 0.000207 7 8 9 1 C -0.001440 -0.028791 0.001186 2 C 0.003075 0.010810 -0.000333 3 H -0.000012 -0.000085 0.000207 4 H -0.000113 -0.000122 -0.000125 5 C -0.000731 0.010810 -0.000333 6 H 0.002207 -0.000085 0.000207 7 H -0.032687 -0.000122 -0.000125 8 H -0.000122 -0.044370 0.001009 9 H -0.000125 0.001009 0.000826 Mulliken charges and spin densities: 1 2 1 C -0.202653 -0.074587 2 C -0.071108 0.623518 3 H 0.204132 -0.032062 4 H 0.192725 -0.029948 5 C -0.071108 0.623518 6 H 0.204132 -0.032062 7 H 0.192725 -0.029948 8 H 0.339112 -0.050947 9 H 0.212045 0.002519 Sum of Mulliken charges = 1.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.348504 -0.123015 2 C 0.325748 0.561507 5 C 0.325748 0.561507 APT charges: 1 1 C 0.125719 2 C -0.088236 3 H 0.147930 4 H 0.108181 5 C -0.088236 6 H 0.147930 7 H 0.108181 8 H 0.391069 9 H 0.147462 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.664250 2 C 0.167875 5 C 0.167875 Electronic spatial extent (au): = 179.1649 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7444 Y= -0.0614 Z= -0.0000 Tot= 0.7469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.2494 YY= -13.9785 ZZ= -8.4704 XY= 0.1259 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0167 YY= -0.7457 ZZ= 4.7624 XY= 0.1259 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2541 YYY= 1.1355 ZZZ= 0.0000 XYY= -0.1610 XXY= -0.9825 XXZ= 0.0000 XZZ= -1.1660 YZZ= 0.1515 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21.0619 YYYY= -37.3761 ZZZZ= -120.3965 XXXY= -1.9117 XXXZ= -0.0000 YYYX= 1.5044 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -11.8347 XXZZ= -32.5504 YYZZ= -28.8597 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.5001 N-N= 7.065984254766D+01 E-N=-4.072420132662D+02 KE= 1.169987563835D+02 Symmetry A' KE= 7.586652808812D+01 Symmetry A" KE= 4.113222829541D+01 Symmetry A' SP=-4.263715683379D-15 Symmetry A" SP= 1.000000000000D+00 Exact polarizability: 23.271 0.333 28.865 -0.000 0.000 68.005 Approx polarizability: 35.457 -0.475 39.259 0.000 0.000 110.023 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.03280 -36.87265 -13.15708 -12.29939 2 C(13) 0.04780 53.73476 19.17390 17.92399 3 H(1) -0.00939 -41.96782 -14.97516 -13.99896 4 H(1) -0.00893 -39.93677 -14.25043 -13.32147 5 C(13) 0.04780 53.73476 19.17390 17.92399 6 H(1) -0.00939 -41.96782 -14.97516 -13.99896 7 H(1) -0.00893 -39.93677 -14.25043 -13.32147 8 H(1) -0.02797 -125.01718 -44.60924 -41.70124 9 H(1) -0.00001 -0.05103 -0.01821 -0.01702 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.070145 0.011688 0.058457 2 Atom 0.686114 -0.341111 -0.345003 3 Atom -0.003387 -0.018772 0.022159 4 Atom -0.004014 0.041980 -0.037967 5 Atom 0.686114 -0.341111 -0.345003 6 Atom -0.003387 -0.018772 0.022159 7 Atom -0.004014 0.041980 -0.037967 8 Atom -0.023885 -0.013153 0.037038 9 Atom -0.009073 0.003563 0.005511 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.019384 -0.000000 0.000000 2 Atom -0.094928 0.083551 -0.013832 3 Atom -0.000692 -0.002464 -0.041301 4 Atom 0.008477 0.004093 0.009075 5 Atom -0.094928 -0.083551 0.013832 6 Atom -0.000692 0.002464 0.041301 7 Atom 0.008477 -0.004093 -0.009075 8 Atom -0.015520 -0.000000 -0.000000 9 Atom 0.000414 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0745 -9.998 -3.567 -3.335 0.9756 -0.2194 0.0000 1 C(13) Bbb 0.0160 2.153 0.768 0.718 0.2194 0.9756 -0.0000 Bcc 0.0585 7.844 2.799 2.617 0.0000 0.0000 1.0000 Baa -0.3570 -47.909 -17.095 -15.981 -0.0017 0.6502 0.7597 2 C(13) Bbb -0.3446 -46.242 -16.500 -15.425 0.1218 0.7542 -0.6453 Bcc 0.7016 94.152 33.596 31.406 0.9926 -0.0914 0.0804 Baa -0.0445 -23.736 -8.470 -7.917 0.0459 0.8484 0.5274 3 H(1) Bbb -0.0034 -1.792 -0.639 -0.598 0.9984 -0.0568 0.0045 Bcc 0.0478 25.528 9.109 8.515 -0.0337 -0.5264 0.8496 Baa -0.0393 -20.952 -7.476 -6.989 -0.0907 -0.1012 0.9907 4 H(1) Bbb -0.0054 -2.857 -1.019 -0.953 0.9795 -0.1889 0.0704 Bcc 0.0446 23.809 8.495 7.942 0.1800 0.9768 0.1163 Baa -0.3570 -47.909 -17.095 -15.981 0.0017 -0.6502 0.7597 5 C(13) Bbb -0.3446 -46.242 -16.500 -15.425 0.1218 0.7542 0.6453 Bcc 0.7016 94.152 33.596 31.406 0.9926 -0.0914 -0.0804 Baa -0.0445 -23.736 -8.470 -7.917 0.0459 0.8484 -0.5274 6 H(1) Bbb -0.0034 -1.792 -0.639 -0.598 0.9984 -0.0568 -0.0045 Bcc 0.0478 25.528 9.109 8.515 0.0337 0.5264 0.8496 Baa -0.0393 -20.952 -7.476 -6.989 0.0907 0.1012 0.9907 7 H(1) Bbb -0.0054 -2.857 -1.019 -0.953 0.9795 -0.1889 -0.0704 Bcc 0.0446 23.809 8.495 7.942 0.1800 0.9768 -0.1163 Baa -0.0349 -18.643 -6.652 -6.218 0.8145 0.5802 0.0000 8 H(1) Bbb -0.0021 -1.119 -0.399 -0.373 -0.5802 0.8145 -0.0000 Bcc 0.0370 19.762 7.051 6.592 -0.0000 0.0000 1.0000 Baa -0.0091 -4.848 -1.730 -1.617 0.9995 -0.0327 0.0000 9 H(1) Bbb 0.0036 1.908 0.681 0.636 0.0327 0.9995 -0.0000 Bcc 0.0055 2.940 1.049 0.981 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -471.2199 -0.0011 -0.0009 -0.0005 1.6358 6.0157 Low frequencies --- 6.5706 408.1360 419.9417 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.7072896 1.7072528 61.2161831 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 -- -471.2199 408.1360 419.9417 Red. masses -- 1.0376 1.0251 1.9468 Frc consts -- 0.1357 0.1006 0.2023 IR Inten -- 480.4375 3.1435 0.2471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 0.00 0.00 0.01 0.02 0.18 -0.00 2 6 0.02 -0.01 -0.03 0.03 -0.00 -0.01 -0.01 -0.06 0.15 3 1 0.11 -0.03 -0.02 -0.49 0.05 0.00 -0.04 -0.38 -0.06 4 1 0.05 -0.01 -0.02 0.50 -0.08 0.01 0.00 -0.09 0.53 5 6 -0.02 0.01 -0.03 -0.03 0.00 -0.01 -0.01 -0.06 -0.15 6 1 -0.11 0.03 -0.02 0.49 -0.05 0.00 -0.04 -0.38 0.06 7 1 -0.05 0.01 -0.02 -0.50 0.08 0.01 0.00 -0.09 -0.53 8 1 0.00 -0.00 0.98 0.00 0.00 0.05 0.00 0.01 0.00 9 1 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.04 0.20 0.00 4 5 6 A' A' A" Frequencies -- 446.3563 514.3723 925.6481 Red. masses -- 1.4380 1.1120 1.2614 Frc consts -- 0.1688 0.1734 0.6368 IR Inten -- 15.6975 4.8289 11.6574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.02 -0.00 -0.08 0.02 0.00 0.00 -0.00 -0.04 2 6 0.05 -0.03 -0.00 0.04 0.00 0.01 -0.06 0.08 -0.00 3 1 0.22 -0.06 -0.01 0.53 -0.03 0.01 0.25 -0.29 -0.23 4 1 0.14 -0.04 -0.03 -0.36 0.06 -0.01 0.32 -0.01 0.42 5 6 0.05 -0.03 0.00 0.04 0.00 -0.01 0.06 -0.08 -0.00 6 1 0.22 -0.06 0.01 0.53 -0.03 -0.01 -0.25 0.29 -0.23 7 1 0.14 -0.04 0.03 -0.36 0.06 0.01 -0.32 0.01 0.42 8 1 -0.09 0.84 0.00 -0.09 -0.35 -0.00 0.00 -0.00 -0.06 9 1 0.30 -0.10 -0.00 -0.19 0.04 -0.00 -0.00 0.00 0.14 7 8 9 A' A" A' Frequencies -- 932.2140 938.0326 989.1705 Red. masses -- 1.6767 1.2171 1.7475 Frc consts -- 0.8585 0.6310 1.0074 IR Inten -- 23.2242 14.7958 23.7593 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 -0.00 0.00 -0.00 -0.01 -0.07 -0.05 -0.00 2 6 -0.10 0.03 0.13 -0.09 -0.03 0.03 0.09 -0.01 0.15 3 1 0.41 0.20 0.28 0.36 0.20 0.20 -0.35 0.30 0.33 4 1 0.42 -0.03 -0.06 0.37 -0.07 -0.30 -0.34 0.08 -0.12 5 6 -0.10 0.03 -0.13 0.09 0.03 0.03 0.09 -0.01 -0.15 6 1 0.41 0.20 -0.28 -0.36 -0.20 0.20 -0.35 0.30 -0.33 7 1 0.42 -0.03 0.06 -0.37 0.07 -0.30 -0.34 0.08 0.12 8 1 0.00 -0.03 -0.00 0.00 -0.00 -0.07 -0.03 0.04 0.00 9 1 0.03 -0.07 -0.00 -0.00 0.00 -0.31 0.10 -0.09 0.00 10 11 12 A" A' A' Frequencies -- 1194.8715 1219.5962 1234.6161 Red. masses -- 1.9642 1.9801 1.1226 Frc consts -- 1.6523 1.7353 1.0082 IR Inten -- 37.2290 0.7067 48.3676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.21 0.05 0.22 -0.00 -0.06 0.08 -0.00 2 6 -0.04 -0.09 -0.11 -0.02 -0.13 -0.02 -0.01 -0.01 -0.01 3 1 0.11 -0.07 -0.10 0.03 0.17 0.18 -0.02 0.01 -0.00 4 1 0.11 -0.12 -0.17 0.02 -0.10 -0.55 0.10 -0.02 -0.06 5 6 0.04 0.09 -0.11 -0.02 -0.13 0.02 -0.01 -0.01 0.01 6 1 -0.11 0.07 -0.10 0.03 0.17 -0.18 -0.02 0.01 0.00 7 1 -0.11 0.12 -0.17 0.02 -0.10 0.55 0.10 -0.02 0.06 8 1 -0.00 -0.00 -0.08 0.05 0.08 -0.00 -0.09 -0.53 0.00 9 1 0.00 0.00 0.87 -0.22 0.32 -0.00 0.80 -0.18 -0.00 13 14 15 A" A" A' Frequencies -- 1429.3045 1493.4675 1502.4138 Red. masses -- 1.2999 1.4704 1.1928 Frc consts -- 1.5647 1.9323 1.5864 IR Inten -- 18.0127 34.9285 5.1840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.16 0.00 -0.00 -0.15 -0.00 0.03 -0.00 2 6 -0.01 -0.03 0.00 -0.00 0.02 0.10 -0.00 -0.05 -0.08 3 1 0.03 0.38 0.29 -0.06 -0.31 -0.11 0.04 0.45 0.25 4 1 0.00 -0.05 0.29 0.03 0.05 -0.47 -0.01 -0.09 0.47 5 6 0.01 0.03 0.00 0.00 -0.02 0.10 -0.00 -0.05 0.08 6 1 -0.03 -0.38 0.29 0.06 0.31 -0.11 0.04 0.45 -0.25 7 1 -0.00 0.05 0.29 -0.03 -0.05 -0.47 -0.01 -0.09 -0.47 8 1 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.00 9 1 0.00 -0.00 0.58 -0.00 -0.00 0.53 0.01 0.03 0.00 16 17 18 A' A' A" Frequencies -- 2552.9556 3120.2287 3133.7580 Red. masses -- 1.0652 1.0888 1.0498 Frc consts -- 4.0906 6.2454 6.0741 IR Inten -- 93.8529 8.5730 98.6935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.00 -0.02 -0.08 -0.00 -0.00 -0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.04 3 1 0.01 -0.00 -0.00 0.00 0.01 -0.02 -0.02 -0.25 0.38 4 1 0.01 -0.00 0.00 -0.02 -0.10 -0.00 0.08 0.53 0.04 5 6 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 0.02 -0.04 6 1 0.01 -0.00 0.00 0.00 0.01 0.02 0.02 0.25 0.38 7 1 0.01 -0.00 -0.00 -0.02 -0.10 0.00 -0.08 -0.53 0.04 8 1 0.99 -0.07 0.00 0.02 -0.02 0.00 -0.00 0.00 -0.01 9 1 -0.02 -0.04 0.00 0.27 0.95 0.00 0.00 0.00 -0.00 19 20 21 A' A" A' Frequencies -- 3141.9823 3256.4138 3257.6582 Red. masses -- 1.0534 1.1220 1.1233 Frc consts -- 6.1269 7.0101 7.0238 IR Inten -- 1.3634 12.6093 19.4114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.00 -0.02 -0.04 0.01 0.06 -0.04 0.01 0.06 -0.04 3 1 -0.02 -0.25 0.38 -0.02 -0.30 0.45 -0.02 -0.30 0.45 4 1 0.08 0.53 0.04 -0.07 -0.44 -0.03 -0.07 -0.44 -0.04 5 6 -0.00 -0.02 0.04 -0.01 -0.06 -0.04 0.01 0.06 0.04 6 1 -0.02 -0.25 -0.38 0.02 0.30 0.45 -0.02 -0.30 -0.45 7 1 0.08 0.53 -0.04 0.07 0.44 -0.03 -0.07 -0.44 0.04 8 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 1 0.04 0.12 0.00 -0.00 0.00 -0.01 -0.02 -0.06 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 39.492634 191.842869 220.847264 X 0.000000 0.044607 0.999005 Y -0.000000 0.999005 -0.044607 Z 1.000000 0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.19317 0.45148 0.39219 Rotational constants (GHZ): 45.69817 9.40739 8.17190 1 imaginary frequencies ignored. Zero-point vibrational energy 192067.3 (Joules/Mol) 45.90518 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 587.22 604.20 642.21 740.07 1331.80 (Kelvin) 1341.25 1349.62 1423.20 1719.15 1754.73 1776.34 2056.45 2148.77 2161.64 3673.13 4489.31 4508.78 4520.61 4685.25 4687.04 Zero-point correction= 0.073155 (Hartree/Particle) Thermal correction to Energy= 0.077305 Thermal correction to Enthalpy= 0.078250 Thermal correction to Gibbs Free Energy= 0.047636 Sum of electronic and zero-point Energies= -117.485246 Sum of electronic and thermal Energies= -117.481096 Sum of electronic and thermal Enthalpies= -117.480151 Sum of electronic and thermal Free Energies= -117.510765 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.510 14.023 64.432 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 37.135 Rotational 0.889 2.981 22.041 Vibrational 46.732 8.062 3.878 Vibration 1 0.773 1.453 0.933 Vibration 2 0.783 1.427 0.892 Vibration 3 0.806 1.369 0.807 Vibration 4 0.869 1.218 0.623 Q Log10(Q) Ln(Q) Total Bot 0.122779D-21 -21.910878 -50.451660 Total V=0 0.546829D+12 11.737852 27.027403 Vib (Bot) 0.391214D-33 -33.407586 -76.923809 Vib (Bot) 1 0.434091D+00 -0.362419 -0.834500 Vib (Bot) 2 0.418146D+00 -0.378672 -0.871925 Vib (Bot) 3 0.385327D+00 -0.414171 -0.953663 Vib (Bot) 4 0.315423D+00 -0.501107 -1.153840 Vib (V=0) 0.174238D+01 0.241144 0.555254 Vib (V=0) 1 0.116214D+01 0.065260 0.150267 Vib (V=0) 2 0.115180D+01 0.061378 0.141328 Vib (V=0) 3 0.113125D+01 0.053559 0.123323 Vib (V=0) 4 0.109118D+01 0.037896 0.087258 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.107166D+08 7.030056 16.187301 Rotational 0.146427D+05 4.165622 9.591700 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021389 0.000045961 -0.000011682 2 6 -0.000028714 -0.000082910 -0.000004426 3 1 0.000004744 0.000027350 -0.000005857 4 1 0.000006863 0.000030260 -0.000006295 5 6 -0.000012172 -0.000082334 0.000028127 6 1 0.000007136 0.000027434 -0.000001150 7 1 0.000008698 0.000030324 -0.000002684 8 1 0.000000676 -0.000002723 -0.000000295 9 1 -0.000008619 0.000006638 0.000004262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082910 RMS 0.000028481 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024032 RMS 0.000013086 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01724 0.00580 0.00705 0.01712 0.02645 Eigenvalues --- 0.02670 0.03573 0.10107 0.10602 0.10745 Eigenvalues --- 0.11372 0.13703 0.19011 0.23556 0.30894 Eigenvalues --- 0.34341 0.35855 0.35902 0.36301 0.36325 Eigenvalues --- 0.40778 Eigenvalue 1 is -1.72D-02 should be greater than 0.000000 Eigenvector: A4 A2 D3 D9 D4 1 0.59355 -0.59355 0.28675 0.28675 0.21136 D10 D12 D6 D2 D8 1 0.21136 -0.09777 -0.09777 -0.09646 -0.09646 Angle between quadratic step and forces= 35.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025945 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 1.92D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71200 -0.00002 0.00000 -0.00000 -0.00000 2.71200 R2 2.71200 -0.00002 0.00000 -0.00000 -0.00000 2.71200 R3 2.20238 -0.00000 0.00000 -0.00007 -0.00007 2.20231 R4 2.05935 -0.00001 0.00000 -0.00004 -0.00004 2.05930 R5 2.04671 -0.00000 0.00000 0.00000 0.00000 2.04672 R6 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R7 2.04671 -0.00000 0.00000 0.00000 0.00000 2.04672 R8 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05015 A1 2.18463 -0.00002 0.00000 -0.00014 -0.00014 2.18449 A2 1.57921 0.00000 0.00000 -0.00001 -0.00001 1.57921 A3 2.03016 0.00001 0.00000 0.00005 0.00005 2.03021 A4 1.57921 0.00000 0.00000 -0.00001 -0.00001 1.57921 A5 2.03016 0.00001 0.00000 0.00005 0.00005 2.03021 A6 1.82553 -0.00000 0.00000 0.00015 0.00015 1.82568 A7 2.08401 -0.00001 0.00000 -0.00004 -0.00004 2.08397 A8 2.12182 -0.00000 0.00000 -0.00007 -0.00007 2.12175 A9 2.07081 0.00001 0.00000 -0.00004 -0.00004 2.07077 A10 2.08401 -0.00001 0.00000 -0.00004 -0.00004 2.08397 A11 2.12182 -0.00000 0.00000 -0.00007 -0.00007 2.12175 A12 2.07081 0.00001 0.00000 -0.00004 -0.00004 2.07077 D1 3.08907 0.00002 0.00000 0.00039 0.00039 3.08946 D2 -0.17696 -0.00002 0.00000 -0.00096 -0.00096 -0.17792 D3 -1.60710 0.00002 0.00000 0.00038 0.00038 -1.60672 D4 1.41006 -0.00002 0.00000 -0.00097 -0.00097 1.40909 D5 0.25303 0.00002 0.00000 0.00055 0.00055 0.25358 D6 -3.01300 -0.00002 0.00000 -0.00080 -0.00080 -3.01380 D7 -3.08907 -0.00002 0.00000 -0.00039 -0.00039 -3.08946 D8 0.17696 0.00002 0.00000 0.00096 0.00096 0.17792 D9 1.60710 -0.00002 0.00000 -0.00038 -0.00038 1.60672 D10 -1.41006 0.00002 0.00000 0.00097 0.00097 -1.40909 D11 -0.25303 -0.00002 0.00000 -0.00055 -0.00055 -0.25358 D12 3.01300 0.00002 0.00000 0.00080 0.00080 3.01380 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000618 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-7.520070D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4351 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4351 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1654 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0898 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0831 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0849 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0831 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,5) 125.17 -DE/DX = 0.0 ! ! A2 A(2,1,8) 90.4821 -DE/DX = 0.0 ! ! A3 A(2,1,9) 116.3197 -DE/DX = 0.0 ! ! A4 A(5,1,8) 90.4821 -DE/DX = 0.0 ! ! A5 A(5,1,9) 116.3197 -DE/DX = 0.0 ! ! A6 A(8,1,9) 104.5955 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.405 -DE/DX = 0.0 ! ! A8 A(1,2,4) 121.5711 -DE/DX = 0.0 ! ! A9 A(3,2,4) 118.6485 -DE/DX = 0.0 ! ! A10 A(1,5,6) 119.405 -DE/DX = 0.0 ! ! A11 A(1,5,7) 121.5711 -DE/DX = 0.0 ! ! A12 A(6,5,7) 118.6485 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 176.9906 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -10.1393 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -92.0798 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) 80.7902 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 14.4975 -DE/DX = 0.0 ! ! D6 D(9,1,2,4) -172.6324 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) -176.9906 -DE/DX = 0.0 ! ! D8 D(2,1,5,7) 10.1393 -DE/DX = 0.0 ! ! D9 D(8,1,5,6) 92.0798 -DE/DX = 0.0 ! ! D10 D(8,1,5,7) -80.7902 -DE/DX = 0.0 ! ! D11 D(9,1,5,6) -14.4975 -DE/DX = 0.0 ! ! D12 D(9,1,5,7) 172.6324 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.293866D+00 0.746933D+00 0.249150D+01 x 0.321148D-01 0.816276D-01 0.272280D+00 y 0.291316D+00 0.740450D+00 0.246988D+01 z -0.214746D-01 -0.545829D-01 -0.182069D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.400468D+02 0.593433D+01 0.660283D+01 aniso 0.422195D+02 0.625629D+01 0.696106D+01 xx 0.368666D+02 0.546307D+01 0.607849D+01 yx -0.218032D+00 -0.323090D-01 -0.359486D-01 yy 0.233277D+02 0.345681D+01 0.384622D+01 zx 0.158269D+02 0.234530D+01 0.260950D+01 zy 0.901412D+00 0.133575D+00 0.148623D+00 zz 0.599462D+02 0.888311D+01 0.988379D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.09660025 0.03584314 -0.12708323 6 -0.23267041 -2.65414235 -0.22965194 1 1.41461032 -3.86884303 -0.23111620 1 -2.08824467 -3.51452555 -0.08916469 6 -1.90762332 1.85999472 -0.22965194 1 -1.45136731 3.85520450 -0.23111620 1 -3.87531264 1.30177092 -0.08916469 1 -0.03537109 -0.01312431 2.07079456 1 1.99229382 0.73923283 -0.51758835 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.293866D+00 0.746933D+00 0.249150D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.293866D+00 0.746933D+00 0.249150D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.400468D+02 0.593433D+01 0.660283D+01 aniso 0.422195D+02 0.625629D+01 0.696106D+01 xx 0.336160D+02 0.498138D+01 0.554253D+01 yx -0.127598D+02 -0.189080D+01 -0.210380D+01 yy 0.632702D+02 0.937568D+01 0.104318D+02 zx 0.121745D+00 0.180408D-01 0.200731D-01 zy 0.451733D-01 0.669399D-02 0.744806D-02 zz 0.232543D+02 0.344594D+01 0.383412D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\UB3LYP\6-311+G(2d,p)\C3H6(1+,2)\ESSELMAN\12- May-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-3 11+G(2d,p) Freq\\C3H6(+1) isomer 2 Cs\\1,2\C,0.0408939081,-0.073782096 2,-0.019474859\C,0.0293353024,-0.0215418999,1.4146577474\H,0.964849553 4,-0.0855005869,1.9566644716\H,-0.8786032014,0.1943241757,1.9678773033 \C,-1.1247823118,-0.0617334656,-0.8565248893\H,-1.0099374694,-0.154271 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FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 2 minutes 9.8 seconds. Elapsed time: 0 days 0 hours 2 minutes 10.2 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon May 12 21:06:47 2025.