Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64368/Gau-24198.inp -scrdir=/home/scan-user-1/run/64368/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 24199. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, 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, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 23-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2797499.cx1b/rwf -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: C -1.60331 0.52587 -0.03504 C -0.19868 1.15704 -0.0206 H -2.08063 0.30407 -0.96663 H -2.10195 0.30913 0.88653 H 0.33412 1.22549 -0.94599 C 0.59842 1.29687 1.28963 H 1.62383 1.60129 1.26214 H 0.12683 1.0896 2.22747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 118.1822 estimate D2E/DX2 ! ! A5 A(1,2,6) 121.1504 estimate D2E/DX2 ! ! A6 A(5,2,6) 118.1822 estimate D2E/DX2 ! ! A7 A(2,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(2,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -9.1045 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -170.8955 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 170.8955 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 9.1045 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 170.8955 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -9.1045 estimate D2E/DX2 ! ! D7 D(5,2,6,7) 9.1045 estimate D2E/DX2 ! ! D8 D(5,2,6,8) -170.8955 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603314 0.525868 -0.035036 2 6 0 -0.198675 1.157044 -0.020598 3 1 0 -2.080628 0.304066 -0.966634 4 1 0 -2.101950 0.309127 0.886531 5 1 0 0.334116 1.225485 -0.945989 6 6 0 0.598416 1.296869 1.289628 7 1 0 1.623829 1.601291 1.262141 8 1 0 0.126827 1.089599 2.227467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.272510 0.000000 4 H 1.070000 2.272510 1.853294 0.000000 5 H 2.252318 1.070000 2.584653 3.183122 0.000000 6 C 2.682684 1.540000 3.640557 2.903463 2.252318 7 H 3.640557 2.272510 4.513672 3.961338 2.584653 8 H 2.903463 2.272510 3.961338 2.715638 3.183122 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 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 0.012814 -0.229273 1.341342 2 6 0 0.012814 0.527299 0.000000 3 1 0 -0.133815 0.304834 2.256836 4 1 0 0.159443 -1.289050 1.357819 5 1 0 -0.281907 1.555910 0.000000 6 6 0 0.012814 -0.229273 -1.341342 7 1 0 -0.133815 0.304834 -2.256836 8 1 0 0.159443 -1.289050 -1.357819 --------------------------------------------------------------------- Rotational constants (GHZ): 47.0447704 8.8271517 7.4521756 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 60.9104210256 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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') 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') The electronic state of the initial guess is 2-A". Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317832. SCF Done: E(UHF) = -115.791826949 A.U. after 15 cycles Convg = 0.3013D-08 -V/T = 2.0065 = 0.0000 = 0.0000 = 0.5000 = 1.1810 S= 0.6963 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.1810, after 0.7839 ********************************************************************** 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') 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') The electronic state is 2-A". Alpha occ. eigenvalues -- -11.18963 -11.18954 -11.18898 -1.01889 -0.93336 Alpha occ. eigenvalues -- -0.76117 -0.63251 -0.58966 -0.51879 -0.51707 Alpha occ. eigenvalues -- -0.43000 -0.35328 Alpha virt. eigenvalues -- 0.20577 0.28104 0.31643 0.31769 0.35765 Alpha virt. eigenvalues -- 0.37188 0.47803 0.51095 0.86312 0.94214 Alpha virt. eigenvalues -- 0.95550 0.96867 0.98961 1.01895 1.11921 Alpha virt. eigenvalues -- 1.14094 1.30565 1.34513 1.37228 1.38802 Alpha virt. eigenvalues -- 1.49244 1.59585 1.68577 1.79120 2.00669 Beta occ. eigenvalues -- -11.21034 -11.16702 -11.16681 -1.00592 -0.84623 Beta occ. eigenvalues -- -0.75998 -0.62426 -0.57627 -0.51554 -0.50957 Beta occ. eigenvalues -- -0.39534 Beta virt. eigenvalues -- 0.14161 0.22811 0.29322 0.32135 0.33915 Beta virt. eigenvalues -- 0.35968 0.38412 0.47428 0.51464 0.86832 Beta virt. eigenvalues -- 0.96498 0.97923 1.00476 1.01261 1.09490 Beta virt. eigenvalues -- 1.10989 1.14904 1.30761 1.35489 1.38481 Beta virt. eigenvalues -- 1.39092 1.49604 1.58805 1.70316 1.83526 Beta virt. eigenvalues -- 1.99777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.360322 0.373051 0.377725 0.380465 -0.033233 -0.056933 2 C 0.373051 5.282252 -0.036440 -0.037717 0.385741 0.373051 3 H 0.377725 -0.036440 0.465863 -0.021616 0.000132 0.001263 4 H 0.380465 -0.037717 -0.021616 0.464255 0.001205 0.000781 5 H -0.033233 0.385741 0.000132 0.001205 0.454957 -0.033233 6 C -0.056933 0.373051 0.001263 0.000781 -0.033233 5.360322 7 H 0.001263 -0.036440 -0.000021 0.000006 0.000132 0.377725 8 H 0.000781 -0.037717 0.000006 0.000926 0.001205 0.380465 7 8 1 C 0.001263 0.000781 2 C -0.036440 -0.037717 3 H -0.000021 0.000006 4 H 0.000006 0.000926 5 H 0.000132 0.001205 6 C 0.377725 0.380465 7 H 0.465863 -0.021616 8 H -0.021616 0.464255 Mulliken atomic charges: 1 1 C -0.403441 2 C -0.265780 3 H 0.213088 4 H 0.211696 5 H 0.223095 6 C -0.403441 7 H 0.213088 8 H 0.211696 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021343 2 C -0.042685 6 C 0.021343 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.285772 0.000211 -0.022689 -0.022863 -0.005256 -0.016493 2 C 0.000211 -1.164735 0.003671 0.003191 0.021836 0.000211 3 H -0.022689 0.003671 -0.081253 0.003007 0.000136 0.000036 4 H -0.022863 0.003191 0.003007 -0.078891 0.000023 -0.000006 5 H -0.005256 0.021836 0.000136 0.000023 0.065092 -0.005256 6 C -0.016493 0.000211 0.000036 -0.000006 -0.005256 1.285772 7 H 0.000036 0.003671 0.000002 -0.000006 0.000136 -0.022689 8 H -0.000006 0.003191 -0.000006 -0.000061 0.000023 -0.022863 7 8 1 C 0.000036 -0.000006 2 C 0.003671 0.003191 3 H 0.000002 -0.000006 4 H -0.000006 -0.000061 5 H 0.000136 0.000023 6 C -0.022689 -0.022863 7 H -0.081253 0.003007 8 H 0.003007 -0.078891 Mulliken atomic spin densities: 1 1 C 1.218712 2 C -1.128753 3 H -0.097096 4 H -0.095606 5 H 0.076736 6 C 1.218712 7 H -0.097096 8 H -0.095606 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 199.7633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2149 Y= -0.0411 Z= 0.0000 Tot= 0.2188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6366 YY= -17.7887 ZZ= -17.5827 XY= -0.8961 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3006 YY= 1.5473 ZZ= 1.7533 XY= -0.8961 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3512 YYY= -0.8437 ZZZ= 0.0000 XYY= -0.3484 XXY= 0.0168 XXZ= 0.0000 XZZ= -1.0333 YZZ= 0.7315 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.5765 YYYY= -48.9471 ZZZZ= -177.7703 XXXY= 1.6373 XXXZ= 0.0000 YYYX= -0.2296 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.8491 XXZZ= -40.3983 YYZZ= -39.5529 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5361 N-N= 6.091042102558D+01 E-N=-5.810770313703D+02 KE= 1.719090101506D+02 Symmetry A' KE= 1.123573108106D+02 Symmetry A" KE= 5.955169934005D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.22608 254.16220 90.69139 84.77938 2 C(13) -0.25127 -282.47195 -100.79301 -94.22250 3 H(1) -0.02439 -109.02030 -38.90115 -36.36526 4 H(1) -0.02391 -106.86237 -38.13115 -35.64545 5 H(1) 0.01886 84.30788 30.08315 28.12208 6 C(13) 0.22608 254.16220 90.69139 84.77938 7 H(1) -0.02439 -109.02030 -38.90115 -36.36526 8 H(1) -0.02391 -106.86237 -38.13115 -35.64545 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.768438 -0.385946 -0.382493 2 Atom -0.586988 0.275676 0.311313 3 Atom -0.010032 -0.025008 0.035040 4 Atom -0.011645 0.074195 -0.062550 5 Atom -0.005537 -0.052232 0.057769 6 Atom 0.768438 -0.385946 -0.382493 7 Atom -0.010032 -0.025008 0.035040 8 Atom -0.011645 0.074195 -0.062550 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.158400 0.107004 0.015840 2 Atom -0.165850 0.000000 0.000000 3 Atom -0.003973 -0.012071 0.070703 4 Atom -0.014068 0.005078 0.004454 5 Atom 0.022162 0.000000 0.000000 6 Atom 0.158400 -0.107004 -0.015840 7 Atom -0.003973 0.012071 -0.070703 8 Atom -0.014068 -0.005078 -0.004454 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4074 -54.672 -19.508 -18.236 -0.1246 0.9879 -0.0927 1 C(13) Bbb -0.3923 -52.637 -18.782 -17.558 -0.1023 0.0802 0.9915 Bcc 0.7997 107.309 38.290 35.794 0.9869 0.1331 0.0911 Baa -0.6178 -82.899 -29.581 -27.652 0.9832 0.1825 0.0000 2 C(13) Bbb 0.3065 41.124 14.674 13.718 -0.1825 0.9832 0.0000 Bcc 0.3113 41.775 14.906 13.935 0.0000 0.0000 1.0000 Baa -0.0720 -38.406 -13.704 -12.811 -0.0548 0.8303 -0.5547 3 H(1) Bbb -0.0115 -6.113 -2.181 -2.039 0.9900 0.1176 0.0782 Bcc 0.0834 44.519 15.886 14.850 -0.1301 0.5448 0.8284 Baa -0.0633 -33.776 -12.052 -11.266 -0.1094 -0.0434 0.9930 4 H(1) Bbb -0.0132 -7.060 -2.519 -2.355 0.9817 0.1521 0.1148 Bcc 0.0765 40.835 14.571 13.621 -0.1560 0.9874 0.0259 Baa -0.0611 -32.587 -11.628 -10.870 -0.3706 0.9288 0.0000 5 H(1) Bbb 0.0033 1.764 0.629 0.588 0.9288 0.3706 0.0000 Bcc 0.0578 30.823 10.998 10.281 0.0000 0.0000 1.0000 Baa -0.4074 -54.672 -19.508 -18.236 -0.1246 0.9879 0.0927 6 C(13) Bbb -0.3923 -52.637 -18.782 -17.558 0.1023 -0.0802 0.9915 Bcc 0.7997 107.309 38.290 35.794 0.9869 0.1331 -0.0911 Baa -0.0720 -38.406 -13.704 -12.811 -0.0548 0.8303 0.5547 7 H(1) Bbb -0.0115 -6.113 -2.181 -2.039 0.9900 0.1176 -0.0782 Bcc 0.0834 44.519 15.886 14.850 0.1301 -0.5448 0.8284 Baa -0.0633 -33.776 -12.052 -11.266 0.1094 0.0434 0.9930 8 H(1) Bbb -0.0132 -7.060 -2.519 -2.355 0.9817 0.1521 -0.1148 Bcc 0.0765 40.835 14.571 13.621 -0.1560 0.9874 -0.0259 --------------------------------------------------------------------------------- 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 0.076719130 0.037071571 0.001519815 2 6 -0.028721355 -0.041598654 0.071949771 3 1 -0.000315906 0.000834237 -0.001097417 4 1 -0.000471111 0.000832160 0.001254412 5 1 -0.001216528 0.006818822 -0.001946797 6 6 -0.045354085 -0.005675963 -0.071925145 7 1 0.000605593 0.001156927 -0.000543000 8 1 -0.001245738 0.000560901 0.000788361 ------------------------------------------------------------------- Cartesian Forces: Max 0.076719130 RMS 0.030494363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.085150535 RMS 0.024658531 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00461 Eigenvalues --- 0.15525 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22119 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-4.55266476D-02 EMin= 2.36824081D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.821 Iteration 1 RMS(Cart)= 0.09076704 RMS(Int)= 0.00404778 Iteration 2 RMS(Cart)= 0.00662454 RMS(Int)= 0.00053496 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00053494 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053494 ClnCor: largest displacement from symmetrization is 2.37D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.08515 0.00000 -0.21146 -0.21146 2.69872 R2 2.02201 0.00092 0.00000 0.00182 0.00182 2.02382 R3 2.02201 0.00113 0.00000 0.00222 0.00222 2.02423 R4 2.02201 0.00151 0.00000 0.00298 0.00298 2.02498 R5 2.91018 -0.08515 0.00000 -0.21146 -0.21146 2.69872 R6 2.02201 0.00092 0.00000 0.00182 0.00182 2.02382 R7 2.02201 0.00113 0.00000 0.00222 0.00222 2.02423 A1 2.09440 -0.00041 0.00000 -0.00162 -0.00173 2.09266 A2 2.09440 -0.00037 0.00000 -0.00147 -0.00158 2.09282 A3 2.09440 0.00077 0.00000 0.00309 0.00298 2.09738 A4 2.06267 0.00104 0.00000 0.01185 0.01034 2.07301 A5 2.11447 -0.00040 0.00000 0.00411 0.00263 2.11710 A6 2.06267 0.00104 0.00000 0.01185 0.01034 2.07301 A7 2.09440 -0.00041 0.00000 -0.00162 -0.00173 2.09266 A8 2.09440 -0.00037 0.00000 -0.00147 -0.00158 2.09282 A9 2.09440 0.00077 0.00000 0.00309 0.00298 2.09738 D1 -0.15890 0.00229 0.00000 0.03708 0.03715 -0.12175 D2 -2.98269 -0.00387 0.00000 -0.06406 -0.06412 -3.04681 D3 2.98269 0.00391 0.00000 0.06473 0.06480 3.04748 D4 0.15890 -0.00226 0.00000 -0.03641 -0.03648 0.12242 D5 2.98269 0.00387 0.00000 0.06406 0.06412 3.04681 D6 -0.15890 0.00226 0.00000 0.03641 0.03648 -0.12242 D7 0.15890 -0.00229 0.00000 -0.03708 -0.03715 0.12175 D8 -2.98269 -0.00391 0.00000 -0.06473 -0.06480 -3.04748 Item Value Threshold Converged? Maximum Force 0.085151 0.000450 NO RMS Force 0.024659 0.000300 NO Maximum Displacement 0.166167 0.001800 NO RMS Displacement 0.097018 0.001200 NO Predicted change in Energy=-2.458613D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515382 0.547702 0.001623 2 6 0 -0.200875 1.105750 0.012913 3 1 0 -2.007316 0.359104 -0.930786 4 1 0 -2.016523 0.342591 0.925857 5 1 0 0.317972 1.222442 -0.917385 6 6 0 0.527877 1.263210 1.230944 7 1 0 1.543360 1.602478 1.205467 8 1 0 0.049509 1.066073 2.168878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428102 0.000000 3 H 1.070961 2.170548 0.000000 4 H 1.071177 2.170819 1.856740 0.000000 5 H 2.158944 1.071575 2.480423 3.101861 0.000000 6 C 2.489596 1.428102 3.452201 2.722974 2.158944 7 H 3.452201 2.170548 4.326298 3.786589 2.480423 8 H 2.722974 2.170819 3.786589 2.517343 3.101861 6 7 8 6 C 0.000000 7 H 1.070961 0.000000 8 H 1.071177 1.856740 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 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 0.006554 -0.213474 1.244798 2 6 0 0.006554 0.486492 0.000000 3 1 0 -0.081308 0.330464 2.163149 4 1 0 0.119942 -1.278542 1.258672 5 1 0 -0.195238 1.538895 0.000000 6 6 0 0.006554 -0.213474 -1.244798 7 1 0 -0.081308 0.330464 -2.163149 8 1 0 0.119942 -1.278542 -1.258672 --------------------------------------------------------------------- Rotational constants (GHZ): 50.9739332 10.1378604 8.4666148 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.0653784072 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 Initial guess read from the read-write file. 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') 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') Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.1342 S= 0.6765 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317832. SCF Done: E(UHF) = -115.818880330 A.U. after 14 cycles Convg = 0.4464D-08 -V/T = 2.0033 = 0.0000 = 0.0000 = 0.5000 = 1.0218 S= 0.6277 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0218, after 0.7627 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 0.030518156 0.018299454 -0.004749488 2 6 -0.010503503 -0.025380525 0.032230274 3 1 -0.003309343 -0.001237379 0.001208079 4 1 -0.002712921 -0.000955563 -0.000535323 5 1 -0.001194432 0.006227042 -0.001639086 6 6 -0.015377885 0.002227603 -0.032362694 7 1 0.000753437 0.000185323 0.003652438 8 1 0.001826490 0.000634045 0.002195799 ------------------------------------------------------------------- Cartesian Forces: Max 0.032362694 RMS 0.013630158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028809022 RMS 0.008834442 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.71D-02 DEPred=-2.46D-02 R= 1.10D+00 SS= 1.41D+00 RLast= 3.34D-01 DXNew= 5.0454D-01 1.0029D+00 Trust test= 1.10D+00 RLast= 3.34D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00240 0.00241 0.00340 Eigenvalues --- 0.15634 0.15773 0.16000 0.16000 0.16000 Eigenvalues --- 0.21011 0.28519 0.28639 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 RFO step: Lambda=-2.74560427D-03 EMin= 2.36824081D-03 Quartic linear search produced a step of 0.33923. Iteration 1 RMS(Cart)= 0.04516349 RMS(Int)= 0.02155150 Iteration 2 RMS(Cart)= 0.01004724 RMS(Int)= 0.00638042 Iteration 3 RMS(Cart)= 0.00019387 RMS(Int)= 0.00637678 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00637678 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00637678 ClnCor: largest displacement from symmetrization is 3.76D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69872 -0.02881 -0.07173 -0.01610 -0.08784 2.61089 R2 2.02382 0.00069 0.00062 0.00153 0.00215 2.02597 R3 2.02423 0.00099 0.00075 0.00241 0.00316 2.02739 R4 2.02498 0.00152 0.00101 0.00393 0.00494 2.02992 R5 2.69872 -0.02881 -0.07173 -0.01610 -0.08784 2.61089 R6 2.02382 0.00069 0.00062 0.00153 0.00215 2.02597 R7 2.02423 0.00099 0.00075 0.00241 0.00316 2.02739 A1 2.09266 0.00309 -0.00059 0.02898 0.01698 2.10964 A2 2.09282 0.00123 -0.00054 0.01359 0.00164 2.09445 A3 2.09738 -0.00433 0.00101 -0.03541 -0.04618 2.05120 A4 2.07301 -0.00317 0.00351 -0.00950 -0.01339 2.05962 A5 2.11710 0.00754 0.00089 0.05336 0.04685 2.16395 A6 2.07301 -0.00317 0.00351 -0.00950 -0.01339 2.05962 A7 2.09266 0.00309 -0.00059 0.02898 0.01698 2.10964 A8 2.09282 0.00123 -0.00054 0.01359 0.00164 2.09445 A9 2.09738 -0.00433 0.00101 -0.03541 -0.04618 2.05120 D1 -0.12175 0.00288 0.01260 0.23574 0.24709 0.12533 D2 -3.04681 -0.00309 -0.02175 0.05418 0.03117 -3.01564 D3 3.04748 0.00310 0.02198 -0.06157 -0.03833 3.00916 D4 0.12242 -0.00288 -0.01238 -0.24312 -0.25424 -0.13182 D5 3.04681 0.00309 0.02175 -0.05418 -0.03117 3.01564 D6 -0.12242 0.00288 0.01238 0.24312 0.25424 0.13182 D7 0.12175 -0.00288 -0.01260 -0.23574 -0.24709 -0.12533 D8 -3.04748 -0.00310 -0.02198 0.06157 0.03833 -3.00916 Item Value Threshold Converged? Maximum Force 0.028809 0.000450 NO RMS Force 0.008834 0.000300 NO Maximum Displacement 0.134406 0.001800 NO RMS Displacement 0.054039 0.001200 NO Predicted change in Energy=-6.108673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511641 0.618827 0.004602 2 6 0 -0.205806 1.068510 0.042784 3 1 0 -1.967287 0.330393 -0.921995 4 1 0 -2.005911 0.328829 0.911578 5 1 0 0.298883 1.232052 -0.891250 6 6 0 0.490611 1.319975 1.209250 7 1 0 1.535882 1.557131 1.185675 8 1 0 0.063890 1.053631 2.156867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381621 0.000000 3 H 1.072096 2.139727 0.000000 4 H 1.072850 2.131269 1.833981 0.000000 5 H 2.111064 1.074186 2.439152 3.062364 0.000000 6 C 2.439631 1.381621 3.400404 2.702517 2.111064 7 H 3.400404 2.139727 4.268414 3.758743 2.439152 8 H 2.702517 2.131269 3.758743 2.521936 3.062364 6 7 8 6 C 0.000000 7 H 1.072096 0.000000 8 H 1.072850 1.833981 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 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 0.020696 -0.199167 1.219816 2 6 0 0.020696 0.449622 0.000000 3 1 0 -0.094896 0.348480 2.134207 4 1 0 -0.101421 -1.264249 1.260968 5 1 0 0.020112 1.523808 0.000000 6 6 0 0.020696 -0.199167 -1.219816 7 1 0 -0.094896 0.348480 -2.134207 8 1 0 -0.101421 -1.264249 -1.260968 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7323117 10.4976338 8.8222002 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.3277639672 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 Initial guess read from the read-write file. 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') 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') Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0057 S= 0.6206 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317832. SCF Done: E(UHF) = -115.820809249 A.U. after 14 cycles Convg = 0.4030D-08 -V/T = 2.0016 = 0.0000 = 0.0000 = 0.5000 = 0.9723 S= 0.6056 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9723, after 0.7585 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 -0.000461277 -0.012607987 -0.000895687 2 6 0.001533448 0.004996542 -0.005456914 3 1 -0.002822945 0.003567994 -0.000187886 4 1 -0.003910198 0.003453776 0.000503570 5 1 0.000057969 0.001694498 -0.001082608 6 6 0.006833895 -0.010053368 0.003493430 7 1 -0.000550895 0.004363619 0.001179086 8 1 -0.000679997 0.004584926 0.002447010 ------------------------------------------------------------------- Cartesian Forces: Max 0.012607987 RMS 0.004460510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008633987 RMS 0.003634743 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.93D-03 DEPred=-6.11D-03 R= 3.16D-01 Trust test= 3.16D-01 RLast= 5.28D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00280 0.00483 0.01021 Eigenvalues --- 0.12821 0.16000 0.16000 0.16000 0.16044 Eigenvalues --- 0.20475 0.28519 0.34581 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37869 RFO step: Lambda=-7.11375553D-03 EMin= 2.36803083D-03 Quartic linear search produced a step of -0.35065. Iteration 1 RMS(Cart)= 0.08215371 RMS(Int)= 0.07587367 Iteration 2 RMS(Cart)= 0.06400328 RMS(Int)= 0.01665742 Iteration 3 RMS(Cart)= 0.00689036 RMS(Int)= 0.01557753 Iteration 4 RMS(Cart)= 0.00002937 RMS(Int)= 0.01557749 Iteration 5 RMS(Cart)= 0.00000064 RMS(Int)= 0.01557749 ClnCor: largest displacement from symmetrization is 2.07D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61089 0.00863 0.03080 -0.04608 -0.01528 2.59561 R2 2.02597 0.00040 -0.00075 0.00239 0.00164 2.02761 R3 2.02739 0.00129 -0.00111 0.00485 0.00374 2.03113 R4 2.02992 0.00123 -0.00173 0.00609 0.00436 2.03428 R5 2.61089 0.00863 0.03080 -0.04608 -0.01528 2.59561 R6 2.02597 0.00040 -0.00075 0.00239 0.00164 2.02761 R7 2.02739 0.00129 -0.00111 0.00485 0.00374 2.03113 A1 2.10964 0.00120 -0.00595 0.05144 0.01517 2.12480 A2 2.09445 0.00259 -0.00057 0.04558 0.01467 2.10913 A3 2.05120 -0.00194 0.01619 -0.00920 -0.02409 2.02710 A4 2.05962 -0.00076 0.00470 -0.01874 -0.02101 2.03861 A5 2.16395 0.00153 -0.01643 0.03766 0.01441 2.17836 A6 2.05962 -0.00076 0.00470 -0.01874 -0.02101 2.03861 A7 2.10964 0.00120 -0.00595 0.05144 0.01517 2.12480 A8 2.09445 0.00259 -0.00057 0.04558 0.01467 2.10913 A9 2.05120 -0.00194 0.01619 -0.00920 -0.02409 2.02710 D1 0.12533 -0.00336 -0.08664 -0.02021 -0.10429 0.02104 D2 -3.01564 -0.00449 -0.01093 -0.35640 -0.36404 2.90350 D3 3.00916 0.00479 0.01344 0.37661 0.38675 -2.88728 D4 -0.13182 0.00366 0.08915 0.04041 0.12701 -0.00481 D5 3.01564 0.00449 0.01093 0.35640 0.36404 -2.90350 D6 0.13182 -0.00366 -0.08915 -0.04041 -0.12701 0.00481 D7 -0.12533 0.00336 0.08664 0.02021 0.10429 -0.02104 D8 -3.00916 -0.00479 -0.01344 -0.37661 -0.38675 2.88728 Item Value Threshold Converged? Maximum Force 0.008634 0.000450 NO RMS Force 0.003635 0.000300 NO Maximum Displacement 0.306697 0.001800 NO RMS Displacement 0.136869 0.001200 NO Predicted change in Energy=-7.092980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461483 0.494400 -0.001238 2 6 0 -0.152056 0.906214 0.047907 3 1 0 -2.017371 0.488701 -0.918957 4 1 0 -2.033643 0.368149 0.899843 5 1 0 0.285939 1.242869 -0.876031 6 6 0 0.536630 1.194098 1.200920 7 1 0 1.476125 1.712051 1.182894 8 1 0 0.064480 1.102868 2.162173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373537 0.000000 3 H 1.072964 2.142089 0.000000 4 H 1.074827 2.134404 1.822864 0.000000 5 H 2.092594 1.076493 2.424015 3.049480 0.000000 6 C 2.434587 1.373537 3.393285 2.716457 2.092594 7 H 3.393285 2.142089 4.256628 3.768908 2.424015 8 H 2.716457 2.134404 3.768908 2.556445 3.049480 6 7 8 6 C 0.000000 7 H 1.072964 0.000000 8 H 1.074827 1.822864 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 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 -0.029032 -0.191488 1.217293 2 6 0 -0.029032 0.444752 0.000000 3 1 0 0.186172 0.332899 2.128314 4 1 0 -0.033472 -1.264578 1.278222 5 1 0 0.217171 1.492712 0.000000 6 6 0 -0.029032 -0.191488 -1.217293 7 1 0 0.186172 0.332899 -2.128314 8 1 0 -0.033472 -1.264578 -1.278222 --------------------------------------------------------------------- Rotational constants (GHZ): 55.6206789 10.5069053 8.8724861 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.4994225977 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 Initial guess read from the read-write file. 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') 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') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9669 S= 0.6031 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317832. SCF Done: E(UHF) = -115.818304016 A.U. after 14 cycles Convg = 0.9516D-08 -V/T = 2.0013 = 0.0000 = 0.0000 = 0.5000 = 0.9690 S= 0.6041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9690, after 0.7584 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 -0.017646461 0.000125352 0.002208932 2 6 0.001630882 0.019656523 -0.014151481 3 1 0.002294638 -0.003888836 -0.001089381 4 1 0.001328186 -0.005097363 0.000362346 5 1 0.004545321 -0.009593630 -0.001970971 6 6 0.004276641 0.007802372 0.015398896 7 1 0.001920902 -0.004019711 -0.001314238 8 1 0.001649890 -0.004984709 0.000555898 ------------------------------------------------------------------- Cartesian Forces: Max 0.019656523 RMS 0.007738912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015972713 RMS 0.005864074 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 2.51D-03 DEPred=-7.09D-03 R=-3.53D-01 Trust test=-3.53D-01 RLast= 7.89D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00426 0.00603 0.03577 Eigenvalues --- 0.13159 0.15722 0.15905 0.16000 0.16000 Eigenvalues --- 0.19975 0.28519 0.29912 0.37050 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 RFO step: Lambda=-2.07470189D-03 EMin= 2.36824081D-03 Quartic linear search produced a step of -0.61507. Iteration 1 RMS(Cart)= 0.06841617 RMS(Int)= 0.03310144 Iteration 2 RMS(Cart)= 0.02555044 RMS(Int)= 0.00931014 Iteration 3 RMS(Cart)= 0.00117158 RMS(Int)= 0.00925638 Iteration 4 RMS(Cart)= 0.00000272 RMS(Int)= 0.00925638 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00925638 ClnCor: largest displacement from symmetrization is 2.51D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59561 0.01597 0.00940 0.01651 0.02591 2.62152 R2 2.02761 -0.00024 -0.00101 0.00095 -0.00006 2.02755 R3 2.03113 0.00020 -0.00230 0.00332 0.00102 2.03215 R4 2.03428 0.00054 -0.00268 0.00378 0.00110 2.03538 R5 2.59561 0.01597 0.00940 0.01651 0.02591 2.62152 R6 2.02761 -0.00024 -0.00101 0.00095 -0.00006 2.02755 R7 2.03113 0.00020 -0.00230 0.00332 0.00102 2.03215 A1 2.12480 -0.00097 -0.00933 -0.00563 0.00098 2.12579 A2 2.10913 0.00143 -0.00902 0.00444 0.01135 2.12048 A3 2.02710 0.00111 0.01482 -0.02226 0.00852 2.03562 A4 2.03861 0.00145 0.01292 0.01393 0.01357 2.05218 A5 2.17836 -0.00100 -0.00886 0.01749 -0.00461 2.17375 A6 2.03861 0.00145 0.01292 0.01393 0.01357 2.05218 A7 2.12480 -0.00097 -0.00933 -0.00563 0.00098 2.12579 A8 2.10913 0.00143 -0.00902 0.00444 0.01135 2.12048 A9 2.02710 0.00111 0.01482 -0.02226 0.00852 2.03562 D1 0.02104 -0.00071 0.06415 -0.17970 -0.11562 -0.09458 D2 2.90350 0.00830 0.22391 0.03127 0.25451 -3.12517 D3 -2.88728 -0.00900 -0.23788 -0.05511 -0.29232 3.10359 D4 -0.00481 0.00001 -0.07812 0.15586 0.07781 0.07299 D5 -2.90350 -0.00830 -0.22391 -0.03127 -0.25451 3.12517 D6 0.00481 -0.00001 0.07812 -0.15586 -0.07781 -0.07299 D7 -0.02104 0.00071 -0.06415 0.17970 0.11562 0.09458 D8 2.88728 0.00900 0.23788 0.05511 0.29232 -3.10359 Item Value Threshold Converged? Maximum Force 0.015973 0.000450 NO RMS Force 0.005864 0.000300 NO Maximum Displacement 0.278710 0.001800 NO RMS Displacement 0.089157 0.001200 NO Predicted change in Energy=-2.960155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492252 0.546990 -0.002308 2 6 0 -0.201708 1.053700 0.044593 3 1 0 -2.007319 0.396990 -0.931496 4 1 0 -2.044818 0.333215 0.895123 5 1 0 0.306621 1.211009 -0.891863 6 6 0 0.523370 1.252820 1.210384 7 1 0 1.526063 1.634308 1.194352 8 1 0 0.088666 1.080317 2.178726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387248 0.000000 3 H 1.072932 2.155051 0.000000 4 H 1.075366 2.153962 1.828117 0.000000 5 H 2.113805 1.077076 2.453266 3.081088 0.000000 6 C 2.455922 1.387248 3.424103 2.746025 2.113805 7 H 3.424103 2.155051 4.305226 3.812292 2.453266 8 H 2.746025 2.153962 3.812292 2.599529 3.081088 6 7 8 6 C 0.000000 7 H 1.072932 0.000000 8 H 1.075366 1.828117 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 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 0.000085 -0.197224 1.227961 2 6 0 0.000085 0.448199 0.000000 3 1 0 -0.014890 0.346815 2.152613 4 1 0 0.066958 -1.268104 1.299765 5 1 0 -0.105665 1.520071 0.000000 6 6 0 0.000085 -0.197224 -1.227961 7 1 0 -0.014890 0.346815 -2.152613 8 1 0 0.066958 -1.268104 -1.299765 --------------------------------------------------------------------- Rotational constants (GHZ): 55.0831582 10.3260023 8.6982067 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0171382274 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 Initial guess read from the read-write file. 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') 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') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9697 S= 0.6044 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317832. SCF Done: E(UHF) = -115.822576913 A.U. after 14 cycles Convg = 0.6161D-08 -V/T = 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.9746 S= 0.6066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9746, after 0.7590 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 -0.005017322 0.002906061 0.001168582 2 6 0.004771657 -0.009028082 -0.002676335 3 1 0.001569167 -0.000424330 -0.000365091 4 1 0.001521177 0.000103293 -0.000049450 5 1 -0.001683008 0.003590040 0.000707807 6 6 -0.000576267 0.004461227 0.003840529 7 1 -0.000048664 -0.000990861 -0.001338453 8 1 -0.000536741 -0.000617348 -0.001287589 ------------------------------------------------------------------- Cartesian Forces: Max 0.009028082 RMS 0.002942743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002346979 RMS 0.001222429 Search for a local minimum. Step number 5 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 5 DE= -1.77D-03 DEPred=-2.96D-03 R= 5.97D-01 SS= 1.41D+00 RLast= 4.75D-01 DXNew= 4.2426D-01 1.4240D+00 Trust test= 5.97D-01 RLast= 4.75D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00240 0.00248 0.02100 0.03335 Eigenvalues --- 0.13118 0.15453 0.15947 0.16000 0.16000 Eigenvalues --- 0.19914 0.28519 0.36356 0.36923 0.37230 Eigenvalues --- 0.37230 0.37232 0.37240 RFO step: Lambda=-8.24546694D-04 EMin= 2.36824081D-03 Quartic linear search produced a step of -0.24512. Iteration 1 RMS(Cart)= 0.02197062 RMS(Int)= 0.00196229 Iteration 2 RMS(Cart)= 0.00142147 RMS(Int)= 0.00163737 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00163737 ClnCor: largest displacement from symmetrization is 1.12D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00082 -0.00261 0.02069 0.01808 2.63960 R2 2.02755 -0.00038 -0.00039 -0.00046 -0.00085 2.02670 R3 2.03215 -0.00084 -0.00117 -0.00004 -0.00120 2.03094 R4 2.03538 -0.00089 -0.00134 -0.00016 -0.00150 2.03388 R5 2.62152 0.00082 -0.00261 0.02069 0.01808 2.63960 R6 2.02755 -0.00038 -0.00039 -0.00046 -0.00085 2.02670 R7 2.03215 -0.00084 -0.00117 -0.00004 -0.00120 2.03094 A1 2.12579 -0.00092 -0.00396 -0.00896 -0.01013 2.11565 A2 2.12048 -0.00072 -0.00638 0.00129 -0.00231 2.11817 A3 2.03562 0.00169 0.00382 0.00711 0.01371 2.04933 A4 2.05218 0.00060 0.00182 0.00922 0.00860 2.06078 A5 2.17375 -0.00093 -0.00240 -0.00773 -0.01258 2.16117 A6 2.05218 0.00060 0.00182 0.00922 0.00860 2.06078 A7 2.12579 -0.00092 -0.00396 -0.00896 -0.01013 2.11565 A8 2.12048 -0.00072 -0.00638 0.00129 -0.00231 2.11817 A9 2.03562 0.00169 0.00382 0.00711 0.01371 2.04933 D1 -0.09458 0.00235 0.05391 0.07615 0.13005 0.03547 D2 -3.12517 -0.00072 0.02685 -0.04111 -0.01424 -3.13941 D3 3.10359 0.00117 -0.02315 0.08809 0.06491 -3.11468 D4 0.07299 -0.00189 -0.05020 -0.02917 -0.07937 -0.00638 D5 3.12517 0.00072 -0.02685 0.04111 0.01424 3.13941 D6 -0.07299 0.00189 0.05020 0.02917 0.07937 0.00638 D7 0.09458 -0.00235 -0.05391 -0.07615 -0.13005 -0.03547 D8 -3.10359 -0.00117 0.02315 -0.08809 -0.06491 3.11468 Item Value Threshold Converged? Maximum Force 0.002347 0.000450 NO RMS Force 0.001222 0.000300 NO Maximum Displacement 0.058940 0.001800 NO RMS Displacement 0.021846 0.001200 NO Predicted change in Energy=-6.033367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500698 0.553145 -0.000679 2 6 0 -0.185815 1.023073 0.036002 3 1 0 -2.004255 0.382579 -0.932105 4 1 0 -2.044292 0.341118 0.901868 5 1 0 0.300024 1.242199 -0.899051 6 6 0 0.522078 1.261479 1.216318 7 1 0 1.532292 1.621005 1.195647 8 1 0 0.079288 1.084752 2.179513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396816 0.000000 3 H 1.072482 2.157357 0.000000 4 H 1.074728 2.160723 1.834879 0.000000 5 H 2.127079 1.076281 2.459622 3.090481 0.000000 6 C 2.464639 1.396816 3.430823 2.744486 2.127079 7 H 3.430823 2.157357 4.309082 3.810035 2.459622 8 H 2.744486 2.160723 3.810035 2.587463 3.090481 6 7 8 6 C 0.000000 7 H 1.072482 0.000000 8 H 1.074728 1.834879 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 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 -0.000691 -0.201230 1.232319 2 6 0 -0.000691 0.456406 0.000000 3 1 0 -0.002697 0.346237 2.154541 4 1 0 -0.006542 -1.274186 1.293731 5 1 0 0.030912 1.532222 0.000000 6 6 0 -0.000691 -0.201230 -1.232319 7 1 0 -0.002697 0.346237 -2.154541 8 1 0 -0.006542 -1.274186 -1.293731 --------------------------------------------------------------------- Rotational constants (GHZ): 54.0494661 10.2765806 8.6350132 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.7729937060 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 Initial guess read from the read-write file. 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') 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') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9770 S= 0.6077 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317832. SCF Done: E(UHF) = -115.822860314 A.U. after 13 cycles Convg = 0.2771D-08 -V/T = 2.0024 = 0.0000 = 0.0000 = 0.5000 = 0.9836 S= 0.6107 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9836, after 0.7597 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 0.006265684 0.001474500 -0.000753419 2 6 -0.004741485 0.001330287 0.007106572 3 1 -0.000102317 0.000357676 0.000080979 4 1 0.001001655 0.000084786 -0.000327802 5 1 0.000157485 -0.001751348 0.000757590 6 6 -0.002260130 -0.001511065 -0.005882948 7 1 -0.000198847 0.000323874 0.000022902 8 1 -0.000122044 -0.000308710 -0.001003872 ------------------------------------------------------------------- Cartesian Forces: Max 0.007106572 RMS 0.002621606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007363396 RMS 0.002212367 Search for a local minimum. Step number 6 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 6 DE= -2.83D-04 DEPred=-6.03D-04 R= 4.70D-01 Trust test= 4.70D-01 RLast= 2.38D-01 DXMaxT set to 4.24D-01 ITU= 0 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00250 0.02543 0.03407 Eigenvalues --- 0.13560 0.15822 0.15995 0.16000 0.16000 Eigenvalues --- 0.20977 0.28519 0.36842 0.37229 0.37230 Eigenvalues --- 0.37230 0.37232 0.51079 RFO step: Lambda=-1.36261189D-04 EMin= 2.36824081D-03 Quartic linear search produced a step of -0.34700. Iteration 1 RMS(Cart)= 0.02024887 RMS(Int)= 0.00040652 Iteration 2 RMS(Cart)= 0.00022554 RMS(Int)= 0.00033259 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00033259 ClnCor: largest displacement from symmetrization is 1.31D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63960 -0.00736 -0.00627 -0.00699 -0.01326 2.62634 R2 2.02670 -0.00008 0.00030 -0.00049 -0.00019 2.02651 R3 2.03094 -0.00080 0.00042 -0.00193 -0.00151 2.02943 R4 2.03388 -0.00094 0.00052 -0.00217 -0.00165 2.03222 R5 2.63960 -0.00736 -0.00627 -0.00699 -0.01326 2.62634 R6 2.02670 -0.00008 0.00030 -0.00049 -0.00019 2.02651 R7 2.03094 -0.00080 0.00042 -0.00193 -0.00151 2.02943 A1 2.11565 0.00046 0.00352 -0.00019 0.00351 2.11916 A2 2.11817 -0.00088 0.00080 -0.00436 -0.00338 2.11480 A3 2.04933 0.00042 -0.00476 0.00447 -0.00011 2.04922 A4 2.06078 -0.00058 -0.00298 -0.00145 -0.00352 2.05725 A5 2.16117 0.00119 0.00436 0.00221 0.00748 2.16865 A6 2.06078 -0.00058 -0.00298 -0.00145 -0.00352 2.05725 A7 2.11565 0.00046 0.00352 -0.00019 0.00351 2.11916 A8 2.11817 -0.00088 0.00080 -0.00436 -0.00338 2.11480 A9 2.04933 0.00042 -0.00476 0.00447 -0.00011 2.04922 D1 0.03547 -0.00080 -0.04513 -0.01049 -0.05562 -0.02015 D2 -3.13941 0.00016 0.00494 -0.03514 -0.03020 3.11358 D3 -3.11468 -0.00071 -0.02252 -0.02107 -0.04359 3.12491 D4 -0.00638 0.00025 0.02754 -0.04572 -0.01818 -0.02455 D5 3.13941 -0.00016 -0.00494 0.03514 0.03020 -3.11358 D6 0.00638 -0.00025 -0.02754 0.04572 0.01818 0.02455 D7 -0.03547 0.00080 0.04513 0.01049 0.05562 0.02015 D8 3.11468 0.00071 0.02252 0.02107 0.04359 -3.12491 Item Value Threshold Converged? Maximum Force 0.007363 0.000450 NO RMS Force 0.002212 0.000300 NO Maximum Displacement 0.055932 0.001800 NO RMS Displacement 0.020256 0.001200 NO Predicted change in Energy=-1.750067D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497111 0.555443 -0.000380 2 6 0 -0.188058 1.020400 0.041286 3 1 0 -2.008938 0.408893 -0.931270 4 1 0 -2.036493 0.331851 0.900953 5 1 0 0.307196 1.212601 -0.893745 6 6 0 0.519506 1.261621 1.212912 7 1 0 1.520827 1.644944 1.192402 8 1 0 0.081694 1.073596 2.175353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389799 0.000000 3 H 1.072380 2.153000 0.000000 4 H 1.073930 2.151706 1.834048 0.000000 5 H 2.117895 1.075407 2.451903 3.080509 0.000000 6 C 2.457134 1.389799 3.423111 2.737685 2.117895 7 H 3.423111 2.153000 4.300819 3.803114 2.451903 8 H 2.737685 2.151706 3.803114 2.580891 3.080509 6 7 8 6 C 0.000000 7 H 1.072380 0.000000 8 H 1.073930 1.834048 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 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 -0.000593 -0.198886 1.228567 2 6 0 -0.000593 0.450856 0.000000 3 1 0 0.025043 0.348425 2.150409 4 1 0 -0.023151 -1.270795 1.290446 5 1 0 0.006888 1.526236 0.000000 6 6 0 -0.000593 -0.198886 -1.228567 7 1 0 0.025043 0.348425 -2.150409 8 1 0 -0.023151 -1.270795 -1.290446 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7184342 10.3340860 8.6929102 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9867915006 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 Initial guess read from the read-write file. 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') 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') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9814 S= 0.6097 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317832. SCF Done: E(UHF) = -115.822997813 A.U. after 12 cycles Convg = 0.2079D-08 -V/T = 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.9761 S= 0.6073 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9761, after 0.7591 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 0.001042825 -0.000095507 -0.000122300 2 6 -0.000750820 0.000226850 0.001115907 3 1 0.000292210 -0.000475193 0.000002946 4 1 -0.000027914 0.000423791 0.000088686 5 1 -0.000196682 0.000650625 -0.000051781 6 6 -0.000217846 -0.000536968 -0.000880779 7 1 0.000120340 -0.000535378 -0.000100459 8 1 -0.000262113 0.000341779 -0.000052219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001115907 RMS 0.000480761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001181111 RMS 0.000427514 Search for a local minimum. Step number 7 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 5 6 7 DE= -1.37D-04 DEPred=-1.75D-04 R= 7.86D-01 SS= 1.41D+00 RLast= 1.14D-01 DXNew= 7.1352D-01 3.4152D-01 Trust test= 7.86D-01 RLast= 1.14D-01 DXMaxT set to 4.24D-01 ITU= 1 0 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00736 0.02510 0.03549 Eigenvalues --- 0.13374 0.15486 0.16000 0.16000 0.16000 Eigenvalues --- 0.19306 0.28519 0.35222 0.36796 0.37230 Eigenvalues --- 0.37230 0.37231 0.37324 RFO step: Lambda=-2.35792469D-04 EMin= 2.36824081D-03 Quartic linear search produced a step of -0.18407. Iteration 1 RMS(Cart)= 0.03404012 RMS(Int)= 0.00058681 Iteration 2 RMS(Cart)= 0.00087496 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000340 ClnCor: largest displacement from symmetrization is 1.94D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62634 -0.00118 0.00244 -0.01957 -0.01713 2.60921 R2 2.02651 -0.00008 0.00004 -0.00050 -0.00047 2.02604 R3 2.02943 0.00000 0.00028 -0.00227 -0.00199 2.02744 R4 2.03222 0.00007 0.00030 -0.00232 -0.00201 2.03021 R5 2.62634 -0.00118 0.00244 -0.01957 -0.01713 2.60921 R6 2.02651 -0.00008 0.00004 -0.00050 -0.00047 2.02604 R7 2.02943 0.00000 0.00028 -0.00227 -0.00199 2.02744 A1 2.11916 -0.00003 -0.00065 0.00381 0.00317 2.12233 A2 2.11480 -0.00013 0.00062 -0.00452 -0.00390 2.11089 A3 2.04922 0.00015 0.00002 0.00069 0.00071 2.04993 A4 2.05725 -0.00002 0.00065 -0.00531 -0.00467 2.05258 A5 2.16865 0.00005 -0.00138 0.01075 0.00936 2.17801 A6 2.05725 -0.00002 0.00065 -0.00531 -0.00467 2.05258 A7 2.11916 -0.00003 -0.00065 0.00381 0.00317 2.12233 A8 2.11480 -0.00013 0.00062 -0.00452 -0.00390 2.11089 A9 2.04922 0.00015 0.00002 0.00069 0.00071 2.04993 D1 -0.02015 0.00036 0.01024 0.04245 0.05269 0.03254 D2 3.11358 0.00058 0.00556 0.06087 0.06643 -3.10318 D3 3.12491 0.00025 0.00802 0.04907 0.05709 -3.10118 D4 -0.02455 0.00047 0.00335 0.06749 0.07084 0.04628 D5 -3.11358 -0.00058 -0.00556 -0.06087 -0.06643 3.10318 D6 0.02455 -0.00047 -0.00335 -0.06749 -0.07084 -0.04628 D7 0.02015 -0.00036 -0.01024 -0.04245 -0.05269 -0.03254 D8 -3.12491 -0.00025 -0.00802 -0.04907 -0.05709 3.10118 Item Value Threshold Converged? Maximum Force 0.001181 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.083381 0.001800 NO RMS Displacement 0.034059 0.001200 NO Predicted change in Energy=-1.302162D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490144 0.551932 0.000216 2 6 0 -0.198083 1.036355 0.048662 3 1 0 -1.986700 0.368327 -0.932088 4 1 0 -2.038329 0.351551 0.900440 5 1 0 0.287257 1.254077 -0.884745 6 6 0 0.518261 1.255234 1.208566 7 1 0 1.532907 1.600821 1.185472 8 1 0 0.073454 1.091054 2.170988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380737 0.000000 3 H 1.072133 2.146458 0.000000 4 H 1.072876 2.140324 1.833332 0.000000 5 H 2.106020 1.074341 2.440835 3.067538 0.000000 6 C 2.447128 1.380737 3.412306 2.729055 2.106020 7 H 3.412306 2.146458 4.288442 3.794159 2.440835 8 H 2.729055 2.140324 3.794159 2.573088 3.067538 6 7 8 6 C 0.000000 7 H 1.072133 0.000000 8 H 1.072876 1.833332 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 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 -0.000409 -0.196046 1.223564 2 6 0 -0.000409 0.443739 0.000000 3 1 0 -0.035482 0.352252 2.144221 4 1 0 0.042165 -1.266226 1.286544 5 1 0 -0.006000 1.518065 0.000000 6 6 0 -0.000409 -0.196046 -1.223564 7 1 0 -0.035482 0.352252 -2.144221 8 1 0 0.042165 -1.266226 -1.286544 --------------------------------------------------------------------- Rotational constants (GHZ): 55.5756137 10.4119938 8.7703135 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.2685986697 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 Initial guess read from the read-write file. 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') 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') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9733 S= 0.6060 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317832. SCF Done: E(UHF) = -115.822796690 A.U. after 12 cycles Convg = 0.7297D-08 -V/T = 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.9669 S= 0.6031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9669, after 0.7584 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 -0.006432721 -0.001074698 0.000508453 2 6 0.003604491 0.001176081 -0.006675562 3 1 -0.000209930 0.000686926 -0.000058510 4 1 -0.000600169 -0.001303273 0.000583407 5 1 0.001163709 -0.001196839 -0.001237604 6 6 0.002328062 0.001993148 0.005779350 7 1 -0.000203753 0.000689089 -0.000054794 8 1 0.000350311 -0.000970434 0.001155260 ------------------------------------------------------------------- Cartesian Forces: Max 0.006675562 RMS 0.002538706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007334695 RMS 0.002244182 Search for a local minimum. Step number 8 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 6 8 7 DE= 2.01D-04 DEPred=-1.30D-04 R=-1.54D+00 Trust test=-1.54D+00 RLast= 1.78D-01 DXMaxT set to 2.12D-01 ITU= -1 1 0 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01835 0.02521 0.03485 Eigenvalues --- 0.11316 0.15845 0.16000 0.16000 0.16000 Eigenvalues --- 0.21210 0.28519 0.35850 0.37194 0.37230 Eigenvalues --- 0.37230 0.37230 0.49331 RFO step: Lambda=-1.58482215D-05 EMin= 2.36824081D-03 Quartic linear search produced a step of -0.71932. Iteration 1 RMS(Cart)= 0.02109792 RMS(Int)= 0.00024072 Iteration 2 RMS(Cart)= 0.00034342 RMS(Int)= 0.00000613 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000612 ClnCor: largest displacement from symmetrization is 2.74D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60921 0.00733 0.01232 0.00261 0.01493 2.62414 R2 2.02604 0.00003 0.00034 -0.00005 0.00028 2.02632 R3 2.02744 0.00104 0.00143 0.00082 0.00225 2.02969 R4 2.03021 0.00136 0.00145 0.00113 0.00258 2.03279 R5 2.60921 0.00733 0.01232 0.00261 0.01493 2.62414 R6 2.02604 0.00003 0.00034 -0.00005 0.00028 2.02632 R7 2.02744 0.00104 0.00143 0.00082 0.00225 2.02969 A1 2.12233 -0.00046 -0.00228 -0.00085 -0.00314 2.11919 A2 2.11089 0.00078 0.00281 0.00080 0.00360 2.11450 A3 2.04993 -0.00032 -0.00051 0.00008 -0.00044 2.04949 A4 2.05258 0.00068 0.00336 0.00102 0.00439 2.05697 A5 2.17801 -0.00136 -0.00673 -0.00205 -0.00877 2.16924 A6 2.05258 0.00068 0.00336 0.00102 0.00439 2.05697 A7 2.12233 -0.00046 -0.00228 -0.00085 -0.00314 2.11919 A8 2.11089 0.00078 0.00281 0.00080 0.00360 2.11450 A9 2.04993 -0.00032 -0.00051 0.00008 -0.00044 2.04949 D1 0.03254 -0.00058 -0.03790 0.00585 -0.03205 0.00050 D2 -3.10318 -0.00066 -0.04779 0.01023 -0.03755 -3.14073 D3 -3.10118 -0.00084 -0.04107 0.00109 -0.03998 -3.14116 D4 0.04628 -0.00092 -0.05095 0.00547 -0.04548 0.00080 D5 3.10318 0.00066 0.04779 -0.01023 0.03755 3.14073 D6 -0.04628 0.00092 0.05095 -0.00547 0.04548 -0.00080 D7 -0.03254 0.00058 0.03790 -0.00585 0.03205 -0.00050 D8 3.10118 0.00084 0.04107 -0.00109 0.03998 3.14116 Item Value Threshold Converged? Maximum Force 0.007335 0.000450 NO RMS Force 0.002244 0.000300 NO Maximum Displacement 0.049297 0.001800 NO RMS Displacement 0.021139 0.001200 NO Predicted change in Energy=-4.601297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496110 0.555055 -0.000120 2 6 0 -0.191427 1.028689 0.042061 3 1 0 -2.001549 0.391374 -0.931532 4 1 0 -2.037979 0.338385 0.901573 5 1 0 0.301193 1.228612 -0.893087 6 6 0 0.519131 1.260751 1.212344 7 1 0 1.526739 1.626908 1.191251 8 1 0 0.078624 1.079577 2.175021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388635 0.000000 3 H 1.072282 2.151882 0.000000 4 H 1.074066 2.150590 1.834233 0.000000 5 H 2.116925 1.075707 2.450524 3.079779 0.000000 6 C 2.455457 1.388635 3.421381 2.736083 2.116925 7 H 3.421381 2.151882 4.299019 3.801502 2.450524 8 H 2.736083 2.150590 3.801502 2.578962 3.079779 6 7 8 6 C 0.000000 7 H 1.072282 0.000000 8 H 1.074066 1.834233 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 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 0.000020 -0.198636 1.227729 2 6 0 0.000020 0.450201 0.000000 3 1 0 -0.000772 0.349185 2.149509 4 1 0 0.000758 -1.270925 1.289481 5 1 0 -0.000330 1.525908 0.000000 6 6 0 0.000020 -0.198636 -1.227729 7 1 0 -0.000772 0.349185 -2.149509 8 1 0 0.000758 -1.270925 -1.289481 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7844001 10.3475906 8.7036580 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0213644987 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 Initial guess read from the read-write file. 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') 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') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9691 S= 0.6041 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=1317832. SCF Done: E(UHF) = -115.823039954 A.U. after 12 cycles Convg = 0.4737D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9748 S= 0.6067 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9748, after 0.7590 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 -0.000024986 0.000009418 0.000006334 2 6 -0.000024042 -0.000038051 0.000062108 3 1 0.000024688 0.000025700 -0.000009761 4 1 0.000100075 0.000024095 -0.000035041 5 1 -0.000044341 -0.000034443 0.000093746 6 6 -0.000000903 0.000017852 0.000020824 7 1 -0.000012784 0.000012578 -0.000032305 8 1 -0.000017708 -0.000017150 -0.000105905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105905 RMS 0.000043641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000112773 RMS 0.000055019 Search for a local minimum. Step number 9 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 5 6 8 7 9 DE= -4.21D-05 DEPred=-4.60D-05 R= 9.16D-01 SS= 1.41D+00 RLast= 6.64D-02 DXNew= 3.5676D-01 1.9908D-01 Trust test= 9.16D-01 RLast= 6.64D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01862 0.02500 0.03488 Eigenvalues --- 0.11278 0.15815 0.16000 0.16000 0.16000 Eigenvalues --- 0.21371 0.28519 0.36015 0.37176 0.37230 Eigenvalues --- 0.37230 0.37231 0.49972 RFO step: Lambda=-3.05816180D-07 EMin= 2.36824081D-03 Quartic linear search produced a step of -0.02163. Iteration 1 RMS(Cart)= 0.00051262 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 4.92D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62414 -0.00011 0.00005 -0.00022 -0.00017 2.62397 R2 2.02632 -0.00001 0.00000 -0.00005 -0.00004 2.02628 R3 2.02969 -0.00008 -0.00001 -0.00026 -0.00026 2.02943 R4 2.03279 -0.00011 -0.00001 -0.00031 -0.00032 2.03247 R5 2.62414 -0.00011 0.00005 -0.00022 -0.00017 2.62397 R6 2.02632 -0.00001 0.00000 -0.00005 -0.00004 2.02628 R7 2.02969 -0.00008 -0.00001 -0.00026 -0.00026 2.02943 A1 2.11919 0.00000 0.00000 -0.00006 -0.00006 2.11913 A2 2.11450 -0.00007 0.00001 -0.00055 -0.00054 2.11396 A3 2.04949 0.00007 -0.00001 0.00061 0.00060 2.05010 A4 2.05697 -0.00001 0.00001 -0.00007 -0.00007 2.05690 A5 2.16924 0.00003 -0.00001 0.00015 0.00014 2.16938 A6 2.05697 -0.00001 0.00001 -0.00007 -0.00007 2.05690 A7 2.11919 0.00000 0.00000 -0.00006 -0.00006 2.11913 A8 2.11450 -0.00007 0.00001 -0.00055 -0.00054 2.11396 A9 2.04949 0.00007 -0.00001 0.00061 0.00060 2.05010 D1 0.00050 -0.00001 -0.00045 -0.00009 -0.00053 -0.00004 D2 -3.14073 -0.00002 -0.00062 -0.00026 -0.00088 3.14158 D3 -3.14116 -0.00001 -0.00037 -0.00001 -0.00038 -3.14154 D4 0.00080 -0.00002 -0.00055 -0.00018 -0.00073 0.00007 D5 3.14073 0.00002 0.00062 0.00026 0.00088 -3.14158 D6 -0.00080 0.00002 0.00055 0.00018 0.00073 -0.00007 D7 -0.00050 0.00001 0.00045 0.00009 0.00053 0.00004 D8 3.14116 0.00001 0.00037 0.00001 0.00038 3.14154 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001091 0.001800 YES RMS Displacement 0.000513 0.001200 YES Predicted change in Energy=-1.736428D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0723 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0741 -DE/DX = -0.0001 ! ! R4 R(2,5) 1.0757 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.3886 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0723 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0741 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 121.4208 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.1518 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 117.4274 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 117.8558 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.2884 -DE/DX = 0.0 ! ! A6 A(5,2,6) 117.8558 -DE/DX = 0.0 ! ! A7 A(2,6,7) 121.4208 -DE/DX = 0.0 ! ! A8 A(2,6,8) 121.1518 -DE/DX = -0.0001 ! ! A9 A(7,6,8) 117.4274 -DE/DX = 0.0001 ! ! D1 D(3,1,2,5) 0.0285 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0496 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -179.9751 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.046 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -180.0496 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -0.046 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -0.0285 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) 179.9751 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496110 0.555055 -0.000120 2 6 0 -0.191427 1.028689 0.042061 3 1 0 -2.001549 0.391374 -0.931532 4 1 0 -2.037979 0.338385 0.901573 5 1 0 0.301193 1.228612 -0.893087 6 6 0 0.519131 1.260751 1.212344 7 1 0 1.526739 1.626908 1.191251 8 1 0 0.078624 1.079577 2.175021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388635 0.000000 3 H 1.072282 2.151882 0.000000 4 H 1.074066 2.150590 1.834233 0.000000 5 H 2.116925 1.075707 2.450524 3.079779 0.000000 6 C 2.455457 1.388635 3.421381 2.736083 2.116925 7 H 3.421381 2.151882 4.299019 3.801502 2.450524 8 H 2.736083 2.150590 3.801502 2.578962 3.079779 6 7 8 6 C 0.000000 7 H 1.072282 0.000000 8 H 1.074066 1.834233 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 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 0.000020 -0.198636 1.227729 2 6 0 0.000020 0.450201 0.000000 3 1 0 -0.000772 0.349185 2.149509 4 1 0 0.000758 -1.270925 1.289481 5 1 0 -0.000330 1.525908 0.000000 6 6 0 0.000020 -0.198636 -1.227729 7 1 0 -0.000772 0.349185 -2.149509 8 1 0 0.000758 -1.270925 -1.289481 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7844001 10.3475906 8.7036580 ********************************************************************** 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') 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') The electronic state is 2-A". Alpha occ. eigenvalues -- -11.17299 -11.17272 -11.16519 -1.07188 -0.94485 Alpha occ. eigenvalues -- -0.75873 -0.65677 -0.60320 -0.53995 -0.50761 Alpha occ. eigenvalues -- -0.46074 -0.33666 Alpha virt. eigenvalues -- 0.23150 0.28173 0.30864 0.32950 0.37777 Alpha virt. eigenvalues -- 0.39115 0.53004 0.58430 0.87930 0.90305 Alpha virt. eigenvalues -- 0.94267 1.00441 1.02658 1.08342 1.12327 Alpha virt. eigenvalues -- 1.12847 1.30899 1.34482 1.38277 1.41022 Alpha virt. eigenvalues -- 1.56091 1.60751 1.73830 1.82605 2.07150 Beta occ. eigenvalues -- -11.18031 -11.15338 -11.15312 -1.05738 -0.86913 Beta occ. eigenvalues -- -0.74872 -0.64753 -0.59270 -0.52848 -0.50413 Beta occ. eigenvalues -- -0.40717 Beta virt. eigenvalues -- 0.13007 0.27087 0.28820 0.31853 0.34891 Beta virt. eigenvalues -- 0.38795 0.39225 0.53159 0.59057 0.88555 Beta virt. eigenvalues -- 0.90783 1.00469 1.03554 1.09275 1.10778 Beta virt. eigenvalues -- 1.11226 1.13332 1.31468 1.35471 1.38383 Beta virt. eigenvalues -- 1.41720 1.56650 1.61106 1.74668 1.86428 Beta virt. eigenvalues -- 2.06934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343550 0.387000 0.389353 0.392767 -0.036095 -0.089414 2 C 0.387000 5.309568 -0.045904 -0.051578 0.398675 0.387000 3 H 0.389353 -0.045904 0.463761 -0.020285 -0.001180 0.002233 4 H 0.392767 -0.051578 -0.020285 0.465851 0.001806 0.001487 5 H -0.036095 0.398675 -0.001180 0.001806 0.444000 -0.036095 6 C -0.089414 0.387000 0.002233 0.001487 -0.036095 5.343550 7 H 0.002233 -0.045904 -0.000043 0.000019 -0.001180 0.389353 8 H 0.001487 -0.051578 0.000019 0.001591 0.001806 0.392767 7 8 1 C 0.002233 0.001487 2 C -0.045904 -0.051578 3 H -0.000043 0.000019 4 H 0.000019 0.001591 5 H -0.001180 0.001806 6 C 0.389353 0.392767 7 H 0.463761 -0.020285 8 H -0.020285 0.465851 Mulliken atomic charges: 1 1 C -0.390880 2 C -0.287280 3 H 0.212046 4 H 0.208342 5 H 0.228264 6 C -0.390880 7 H 0.212046 8 H 0.208342 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029508 2 C -0.059016 6 C 0.029508 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159842 -0.008383 -0.018098 -0.018445 -0.004156 -0.030212 2 C -0.008383 -0.881721 0.002573 0.002700 0.015428 -0.008383 3 H -0.018098 0.002573 -0.074783 0.002517 0.000210 -0.000019 4 H -0.018445 0.002700 0.002517 -0.072394 -0.000001 0.000024 5 H -0.004156 0.015428 0.000210 -0.000001 0.050434 -0.004156 6 C -0.030212 -0.008383 -0.000019 0.000024 -0.004156 1.159842 7 H -0.000019 0.002573 0.000005 -0.000010 0.000210 -0.018098 8 H 0.000024 0.002700 -0.000010 -0.000068 -0.000001 -0.018445 7 8 1 C -0.000019 0.000024 2 C 0.002573 0.002700 3 H 0.000005 -0.000010 4 H -0.000010 -0.000068 5 H 0.000210 -0.000001 6 C -0.018098 -0.018445 7 H -0.074783 0.002517 8 H 0.002517 -0.072394 Mulliken atomic spin densities: 1 1 C 1.080553 2 C -0.872512 3 H -0.087606 4 H -0.085676 5 H 0.057969 6 C 1.080553 7 H -0.087606 8 H -0.085676 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 179.1958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0290 Z= 0.0000 Tot= 0.0290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3684 YY= -17.6634 ZZ= -17.7675 XY= -0.0028 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1020 YY= 1.6031 ZZ= 1.4989 XY= -0.0028 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= -0.4360 ZZZ= 0.0000 XYY= 0.0014 XXY= 0.0199 XXZ= 0.0000 XZZ= -0.0050 YZZ= 0.9573 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.3143 YYYY= -45.4800 ZZZZ= -155.9804 XXXY= 0.0056 XXXZ= 0.0000 YYYX= 0.0009 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2347 XXZZ= -35.6110 YYZZ= -34.6797 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0039 N-N= 6.502136449867D+01 E-N=-5.939148613058D+02 KE= 1.727127038575D+02 Symmetry A' KE= 1.126132546640D+02 Symmetry A" KE= 6.009944919352D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18472 207.65899 74.09789 69.26758 2 C(13) -0.16283 -183.04998 -65.31678 -61.05890 3 H(1) -0.02193 -98.04080 -34.98340 -32.70289 4 H(1) -0.02147 -95.95344 -34.23857 -32.00662 5 H(1) 0.01483 66.28394 23.65176 22.10994 6 C(13) 0.18472 207.65899 74.09789 69.26758 7 H(1) -0.02193 -98.04080 -34.98340 -32.70289 8 H(1) -0.02147 -95.95344 -34.23857 -32.00662 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.733137 -0.365527 -0.367610 2 Atom -0.478737 0.218639 0.260097 3 Atom -0.009550 -0.022641 0.032191 4 Atom -0.011599 0.067069 -0.055470 5 Atom -0.004165 -0.037925 0.042090 6 Atom 0.733137 -0.365527 -0.367610 7 Atom -0.009550 -0.022641 0.032191 8 Atom -0.011599 0.067069 -0.055470 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000762 0.000539 0.014927 2 Atom -0.000164 0.000000 0.000000 3 Atom -0.000018 -0.000060 0.063090 4 Atom -0.000061 0.000029 -0.003734 5 Atom 0.000018 0.000000 0.000000 6 Atom 0.000762 -0.000539 -0.014927 7 Atom -0.000018 0.000060 -0.063090 8 Atom -0.000061 -0.000029 0.003734 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3815 -51.198 -18.269 -17.078 0.0001 -0.6821 0.7313 1 C(13) Bbb -0.3516 -47.182 -16.836 -15.738 -0.0009 0.7313 0.6821 Bcc 0.7331 98.380 35.104 32.816 1.0000 0.0007 0.0005 Baa -0.4787 -64.242 -22.923 -21.429 1.0000 0.0002 0.0000 2 C(13) Bbb 0.2186 29.339 10.469 9.787 -0.0002 1.0000 0.0000 Bcc 0.2601 34.903 12.454 11.642 0.0000 0.0000 1.0000 Baa -0.0640 -34.155 -12.187 -11.393 -0.0003 0.8362 -0.5484 3 H(1) Bbb -0.0096 -5.095 -1.818 -1.700 1.0000 0.0007 0.0004 Bcc 0.0736 39.250 14.006 13.093 -0.0007 0.5484 0.8362 Baa -0.0556 -29.657 -10.582 -9.892 -0.0006 0.0304 0.9995 4 H(1) Bbb -0.0116 -6.189 -2.208 -2.064 1.0000 0.0008 0.0006 Bcc 0.0672 35.846 12.791 11.957 -0.0008 0.9995 -0.0304 Baa -0.0379 -20.235 -7.220 -6.750 -0.0005 1.0000 0.0000 5 H(1) Bbb -0.0042 -2.222 -0.793 -0.741 1.0000 0.0005 0.0000 Bcc 0.0421 22.457 8.013 7.491 0.0000 0.0000 1.0000 Baa -0.3815 -51.198 -18.269 -17.078 -0.0001 0.6821 0.7313 6 C(13) Bbb -0.3516 -47.182 -16.836 -15.738 -0.0009 0.7313 -0.6821 Bcc 0.7331 98.380 35.104 32.816 1.0000 0.0007 -0.0005 Baa -0.0640 -34.155 -12.187 -11.393 -0.0003 0.8362 0.5484 7 H(1) Bbb -0.0096 -5.095 -1.818 -1.700 1.0000 0.0007 -0.0004 Bcc 0.0736 39.250 14.006 13.093 0.0007 -0.5484 0.8362 Baa -0.0556 -29.657 -10.582 -9.892 0.0006 -0.0304 0.9995 8 H(1) Bbb -0.0116 -6.189 -2.208 -2.064 1.0000 0.0008 -0.0006 Bcc 0.0672 35.846 12.791 11.957 -0.0008 0.9995 0.0304 --------------------------------------------------------------------------------- 1\1\GINC-CX1-14-33-1\FOpt\UHF\3-21G\C3H5(2)\SCAN-USER-1\23-Oct-2012\0\ \# opt hf/3-21g geom=connectivity\\Title Card Required\\0,2\C,-1.49611 00147,0.5550546757,-0.0001195122\C,-0.1914267059,1.0286891423,0.042060 672\H,-2.0015488846,0.3913737464,-0.9315318405\H,-2.0379792016,0.33838 54454,0.901573194\H,0.3011932385,1.2286118967,-0.8930873035\C,0.519130 9649,1.2607506907,1.2123437772\H,1.5267385572,1.6269075672,1.191251013 2\H,0.0786244892,1.0795766007,2.1750210343\\Version=EM64L-G09RevC.01\S tate=2-A"\HF=-115.82304\S2=0.974766\S2-1=0.\S2A=0.758983\RMSD=4.737e-0 9\RMSF=4.364e-05\Dipole=0.0052742,0.0020108,-0.0099366\Quadrupole=0.73 17398,-1.9031994,1.1714595,1.1042349,-0.0066576,-0.0789973\PG=CS [SG(C 1H1),X(C2H4)]\\@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 1 minutes 2.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 18:06:32 2012.