Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70752/Gau-20632.inp -scrdir=/home/scan-user-1/run/70752/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 20633. 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 31-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3756122.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; -------------- Allyl Fragment -------------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: H -0.89422 -1.59818 0. C -0.39604 -0.67657 0. C -1.16368 0.49589 0. H -2.23223 0.44013 0. H -0.67958 1.45011 0. C 1.00536 -0.67657 0. H 1.54403 0.24795 0. H 1.53852 -1.60427 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0476 estimate D2E/DX2 ! ! R2 R(2,3) 1.4014 estimate D2E/DX2 ! ! R3 R(2,6) 1.4014 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! A1 A(1,2,3) 118.3927 estimate D2E/DX2 ! ! A2 A(1,2,6) 118.3934 estimate D2E/DX2 ! ! A3 A(3,2,6) 123.2139 estimate D2E/DX2 ! ! A4 A(2,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(2,3,5) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(2,6,7) 120.2269 estimate D2E/DX2 ! ! A8 A(2,6,8) 119.8865 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 0.0001 estimate D2E/DX2 ! ! D2 D(1,2,3,5) -179.9999 estimate D2E/DX2 ! ! D3 D(6,2,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,2,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 179.9999 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -0.0001 estimate D2E/DX2 ! ! D7 D(3,2,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(3,2,6,8) 180.0 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 1 0 -0.894218 -1.598182 -0.000001 2 6 0 -0.396040 -0.676568 0.000000 3 6 0 -1.163679 0.495888 0.000000 4 1 0 -2.232225 0.440132 0.000000 5 1 0 -0.679581 1.450115 0.000000 6 6 0 1.005360 -0.676568 0.000000 7 1 0 1.544027 0.247953 0.000000 8 1 0 1.538524 -1.604273 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.047642 0.000000 3 C 2.111335 1.401400 0.000000 4 H 2.438234 2.149092 1.070000 0.000000 5 H 3.055843 2.145501 1.070000 1.852234 0.000000 6 C 2.111343 1.401400 2.465641 3.424760 2.713265 7 H 3.058308 2.149092 2.719033 3.781139 2.527770 8 H 2.432749 2.145501 3.422364 4.289305 3.774821 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000030 1.509988 0.000001 2 6 0 -0.000080 0.462346 0.000000 3 6 0 -1.232974 -0.203908 0.000000 4 1 0 -2.146406 0.353355 0.000000 5 1 0 -1.260981 -1.273541 0.000000 6 6 0 1.232666 -0.204182 0.000000 7 1 0 1.266789 -1.273637 0.000000 8 1 0 2.142896 0.358296 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 53.8530515 10.3207709 8.6609303 Standard basis: 3-21G (6D, 7F) There are 37 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 64.8939690188 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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=1317776. SCF Done: E(UHF) = -115.821887161 A.U. after 15 cycles Convg = 0.4479D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9872 S= 0.6123 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9872, after 0.7598 ********************************************************************** 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 -- -11.17302 -11.17275 -11.16317 -1.06865 -0.94303 Alpha occ. eigenvalues -- -0.76229 -0.65731 -0.60124 -0.53761 -0.51517 Alpha occ. eigenvalues -- -0.45713 -0.33705 Alpha virt. eigenvalues -- 0.22898 0.28250 0.31179 0.33049 0.37962 Alpha virt. eigenvalues -- 0.39218 0.52518 0.57424 0.88168 0.90722 Alpha virt. eigenvalues -- 0.94426 1.00436 1.01818 1.07729 1.12364 Alpha virt. eigenvalues -- 1.12844 1.31344 1.35018 1.40032 1.40630 Alpha virt. eigenvalues -- 1.57444 1.61123 1.74489 1.82632 2.07094 Beta occ. eigenvalues -- -11.17854 -11.15324 -11.15298 -1.05472 -0.86657 Beta occ. eigenvalues -- -0.75311 -0.64752 -0.59007 -0.52676 -0.51169 Beta occ. eigenvalues -- -0.40453 Beta virt. eigenvalues -- 0.13161 0.26702 0.29197 0.31919 0.35025 Beta virt. eigenvalues -- 0.38977 0.39299 0.52650 0.58028 0.88786 Beta virt. eigenvalues -- 0.91239 1.00687 1.02717 1.08541 1.10661 Beta virt. eigenvalues -- 1.11309 1.13361 1.32048 1.36046 1.39978 Beta virt. eigenvalues -- 1.41355 1.58019 1.61330 1.75498 1.86515 Beta virt. eigenvalues -- 2.06799 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.437395 0.400954 -0.035497 -0.000939 0.001775 -0.035508 2 C 0.400954 5.314086 0.384199 -0.047120 -0.052145 0.384798 3 C -0.035497 0.384199 5.348809 0.389223 0.393209 -0.088386 4 H -0.000939 -0.047120 0.389223 0.462016 -0.018186 0.002266 5 H 0.001775 -0.052145 0.393209 -0.018186 0.462445 0.001428 6 C -0.035508 0.384798 -0.088386 0.002266 0.001428 5.348376 7 H 0.001751 -0.051431 0.001424 0.000019 0.001646 0.393083 8 H -0.000977 -0.047742 0.002306 -0.000045 0.000019 0.389300 7 8 1 H 0.001751 -0.000977 2 C -0.051431 -0.047742 3 C 0.001424 0.002306 4 H 0.000019 -0.000045 5 H 0.001646 0.000019 6 C 0.393083 0.389300 7 H 0.461582 -0.018197 8 H -0.018197 0.462835 Mulliken atomic charges: 1 1 H 0.231045 2 C -0.285599 3 C -0.395287 4 H 0.212766 5 H 0.209809 6 C -0.395357 7 H 0.210123 8 H 0.212499 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.054554 3 C 0.027288 6 C 0.027265 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.049434 0.015942 -0.004121 0.000184 -0.000009 -0.004099 2 C 0.015942 -0.898573 -0.008525 0.002851 0.002811 -0.008530 3 C -0.004121 -0.008525 1.169038 -0.018360 -0.018819 -0.029219 4 H 0.000184 0.002851 -0.018360 -0.075084 0.002248 -0.000020 5 H -0.000009 0.002811 -0.018819 0.002248 -0.072623 0.000056 6 C -0.004099 -0.008530 -0.029219 -0.000020 0.000056 1.168996 7 H -0.000008 0.002745 0.000060 -0.000011 -0.000069 -0.018743 8 H 0.000188 0.002909 -0.000021 0.000005 -0.000011 -0.018425 7 8 1 H -0.000008 0.000188 2 C 0.002745 0.002909 3 C 0.000060 -0.000021 4 H -0.000011 0.000005 5 H -0.000069 -0.000011 6 C -0.018743 -0.018425 7 H -0.072546 0.002250 8 H 0.002250 -0.075155 Mulliken atomic spin densities: 1 1 H 0.057510 2 C -0.888371 3 C 1.090033 4 H -0.088188 5 H -0.086416 6 C 1.090015 7 H -0.086322 8 H -0.088260 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 179.3814 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0507 Z= 0.0000 Tot= 0.0507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.8974 YY= -17.5619 ZZ= -22.3727 XY= -0.0063 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3799 YY= 1.7154 ZZ= -3.0954 XY= -0.0063 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0402 YYY= -0.4513 ZZZ= 0.0000 XYY= 0.0231 XXY= 1.2545 XXZ= 0.0000 XZZ= 0.0001 YZZ= 0.0606 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.0509 YYYY= -45.4250 ZZZZ= -23.3404 XXXY= -0.0292 XXXZ= 0.0000 YYYX= -0.0247 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.7414 XXZZ= -35.6552 YYZZ= -13.2084 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0013 N-N= 6.489396901880D+01 E-N=-5.935599006874D+02 KE= 1.727242033630D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.01476 65.96404 23.53761 22.00324 2 C(13) -0.16537 -185.91058 -66.33751 -62.01309 3 C(13) 0.18709 210.32770 75.05015 70.15777 4 H(1) -0.02210 -98.79022 -35.25081 -32.95287 5 H(1) -0.02167 -96.85432 -34.56003 -32.30712 6 C(13) 0.18710 210.33084 75.05127 70.15882 7 H(1) -0.02167 -96.87920 -34.56891 -32.31542 8 H(1) -0.02209 -98.76117 -35.24044 -32.94318 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.044939 -0.039813 -0.005126 2 Atom 0.261203 0.227758 -0.488961 3 Atom -0.367812 -0.369796 0.737607 4 Atom 0.030598 -0.021138 -0.009459 5 Atom -0.056143 0.067670 -0.011527 6 Atom -0.367532 -0.370071 0.737603 7 Atom -0.056176 0.067703 -0.011527 8 Atom 0.029805 -0.020371 -0.009434 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000001 0.000000 0.000000 2 Atom -0.000023 0.000000 0.000000 3 Atom -0.012777 0.000000 0.000000 4 Atom -0.064697 0.000000 0.000000 5 Atom -0.000753 0.000000 0.000000 6 Atom 0.012943 0.000000 0.000000 7 Atom -0.000061 0.000000 0.000000 8 Atom 0.065049 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0398 -21.242 -7.580 -7.086 0.0000 1.0000 0.0000 1 H(1) Bbb -0.0051 -2.735 -0.976 -0.912 0.0000 0.0000 1.0000 Bcc 0.0449 23.977 8.556 7.998 1.0000 0.0000 0.0000 Baa -0.4890 -65.614 -23.413 -21.886 0.0000 0.0000 1.0000 2 C(13) Bbb 0.2278 30.563 10.906 10.195 0.0007 1.0000 0.0000 Bcc 0.2612 35.051 12.507 11.692 1.0000 -0.0007 0.0000 Baa -0.3816 -51.210 -18.273 -17.082 0.6792 0.7340 0.0000 3 C(13) Bbb -0.3560 -47.770 -17.046 -15.934 0.7340 -0.6792 0.0000 Bcc 0.7376 98.980 35.318 33.016 0.0000 0.0000 1.0000 Baa -0.0649 -34.653 -12.365 -11.559 0.5607 0.8280 0.0000 4 H(1) Bbb -0.0095 -5.047 -1.801 -1.684 0.0000 0.0000 1.0000 Bcc 0.0744 39.700 14.166 13.242 0.8280 -0.5607 0.0000 Baa -0.0561 -29.958 -10.690 -9.993 1.0000 0.0061 0.0000 5 H(1) Bbb -0.0115 -6.150 -2.195 -2.052 0.0000 0.0000 1.0000 Bcc 0.0677 36.108 12.884 12.044 -0.0061 1.0000 0.0000 Baa -0.3818 -51.235 -18.282 -17.090 -0.6717 0.7408 0.0000 6 C(13) Bbb -0.3558 -47.744 -17.036 -15.926 0.7408 0.6717 0.0000 Bcc 0.7376 98.979 35.318 33.016 0.0000 0.0000 1.0000 Baa -0.0562 -29.973 -10.695 -9.998 1.0000 0.0005 0.0000 7 H(1) Bbb -0.0115 -6.151 -2.195 -2.052 0.0000 0.0000 1.0000 Bcc 0.0677 36.123 12.890 12.049 -0.0005 1.0000 0.0000 Baa -0.0650 -34.682 -12.376 -11.569 -0.5658 0.8246 0.0000 8 H(1) Bbb -0.0094 -5.033 -1.796 -1.679 0.0000 0.0000 1.0000 Bcc 0.0744 39.716 14.172 13.248 0.8246 0.5658 0.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 1 -0.010274046 -0.019164322 0.000000040 2 6 0.015606468 0.029649382 -0.000000073 3 6 0.007544836 -0.015624810 0.000000010 4 1 -0.001623526 0.003515225 -0.000000009 5 1 -0.002086239 0.003729448 0.000000015 6 6 -0.017252070 -0.003155404 0.000000010 7 1 0.003820787 0.000389177 0.000000015 8 1 0.004263790 0.000661305 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.029649382 RMS 0.009726993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021744462 RMS 0.005534519 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 --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.40205 0.45389 0.45389 RFO step: Lambda=-2.05613445D-03 EMin= 2.07023637D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01230399 RMS(Int)= 0.00011080 Iteration 2 RMS(Cart)= 0.00011244 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97976 0.02174 0.00000 0.05381 0.05381 2.03357 R2 2.64826 -0.00911 0.00000 -0.01998 -0.01998 2.62828 R3 2.64826 -0.00917 0.00000 -0.02011 -0.02011 2.62816 R4 2.02201 0.00144 0.00000 0.00384 0.00384 2.02585 R5 2.02201 0.00238 0.00000 0.00636 0.00636 2.02837 R6 2.02201 0.00226 0.00000 0.00604 0.00604 2.02804 R7 2.02201 0.00155 0.00000 0.00414 0.00414 2.02615 A1 2.06634 -0.00114 0.00000 -0.00500 -0.00500 2.06134 A2 2.06635 -0.00129 0.00000 -0.00592 -0.00592 2.06044 A3 2.15049 0.00243 0.00000 0.01092 0.01092 2.16141 A4 2.09836 0.00245 0.00000 0.01515 0.01515 2.11350 A5 2.09241 0.00236 0.00000 0.01456 0.01456 2.10697 A6 2.09241 -0.00481 0.00000 -0.02971 -0.02971 2.06271 A7 2.09836 0.00147 0.00000 0.00909 0.00909 2.10744 A8 2.09241 0.00333 0.00000 0.02058 0.02058 2.11299 A9 2.09241 -0.00481 0.00000 -0.02966 -0.02966 2.06275 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.021744 0.000450 NO RMS Force 0.005535 0.000300 NO Maximum Displacement 0.031557 0.001800 NO RMS Displacement 0.012320 0.001200 NO Predicted change in Energy=-1.034952D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.903965 -1.614881 -0.000001 2 6 0 -0.391819 -0.668449 0.000000 3 6 0 -1.158955 0.491679 0.000000 4 1 0 -2.230063 0.447164 0.000000 5 1 0 -0.691715 1.458014 0.000000 6 6 0 0.998913 -0.677309 0.000000 7 1 0 1.553454 0.241511 0.000000 8 1 0 1.546320 -1.599232 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076116 0.000000 3 C 2.121936 1.390825 0.000000 4 H 2.451646 2.150287 1.072033 0.000000 5 H 3.080217 2.147506 1.073367 1.840743 0.000000 6 C 2.121317 1.390760 2.454165 3.419170 2.723568 7 H 3.079789 2.147584 2.723921 3.789102 2.553558 8 H 2.450335 2.150056 3.419126 4.295207 3.788872 6 7 8 6 C 0.000000 7 H 1.073194 0.000000 8 H 1.072193 1.840757 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000600 1.530177 0.000000 2 6 0 0.000022 0.454061 0.000000 3 6 0 -1.227144 -0.200504 0.000000 4 1 0 -2.147692 0.348902 0.000000 5 1 0 -1.276686 -1.272728 0.000000 6 6 0 1.227020 -0.200683 0.000000 7 1 0 1.276873 -1.272718 0.000000 8 1 0 2.147516 0.349122 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.2972326 10.3731386 8.7092854 Standard basis: 3-21G (6D, 7F) There are 37 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 64.9995584046 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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 = 0.9842 S= 0.6109 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=1317776. SCF Done: E(UHF) = -115.822995076 A.U. after 12 cycles Convg = 0.1802D-08 -V/T = 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.9768 S= 0.6076 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9768, after 0.7591 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 1 0.000225602 0.000554547 -0.000000009 2 6 0.001120987 0.002055034 0.000000026 3 6 0.001012348 -0.003572675 0.000000001 4 1 -0.000122160 0.001144600 -0.000000006 5 1 -0.000878173 0.000728327 -0.000000003 6 6 -0.003495785 -0.001322438 0.000000001 7 1 0.001137693 -0.000224032 -0.000000003 8 1 0.000999487 0.000636637 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.003572675 RMS 0.001274296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001536675 RMS 0.000790805 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.11D-03 DEPred=-1.03D-03 R= 1.07D+00 SS= 1.41D+00 RLast= 8.18D-02 DXNew= 5.0454D-01 2.4550D-01 Trust test= 1.07D+00 RLast= 8.18D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.13997 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.21587 0.37122 0.37230 0.37230 0.37242 Eigenvalues --- 0.43763 0.44467 0.45394 RFO step: Lambda=-6.54364559D-05 EMin= 2.07023637D-02 Quartic linear search produced a step of 0.10780. Iteration 1 RMS(Cart)= 0.00656556 RMS(Int)= 0.00002691 Iteration 2 RMS(Cart)= 0.00002590 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03357 -0.00060 0.00580 -0.00559 0.00021 2.03377 R2 2.62828 -0.00142 -0.00215 -0.00200 -0.00415 2.62412 R3 2.62816 -0.00135 -0.00217 -0.00182 -0.00398 2.62417 R4 2.02585 0.00007 0.00041 -0.00006 0.00035 2.02620 R5 2.02837 0.00027 0.00069 0.00035 0.00103 2.02940 R6 2.02804 0.00040 0.00065 0.00074 0.00139 2.02943 R7 2.02615 -0.00004 0.00045 -0.00041 0.00003 2.02618 A1 2.06134 -0.00083 -0.00054 -0.00395 -0.00449 2.05685 A2 2.06044 -0.00070 -0.00064 -0.00297 -0.00360 2.05683 A3 2.16141 0.00153 0.00118 0.00692 0.00809 2.16950 A4 2.11350 0.00080 0.00163 0.00452 0.00615 2.11966 A5 2.10697 0.00072 0.00157 0.00401 0.00557 2.11255 A6 2.06271 -0.00152 -0.00320 -0.00853 -0.01173 2.05098 A7 2.10744 0.00067 0.00098 0.00404 0.00502 2.11246 A8 2.11299 0.00086 0.00222 0.00457 0.00679 2.11978 A9 2.06275 -0.00154 -0.00320 -0.00861 -0.01181 2.05094 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.001537 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.019787 0.001800 NO RMS Displacement 0.006562 0.001200 NO Predicted change in Energy=-4.133237D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.902622 -1.611276 -0.000001 2 6 0 -0.389922 -0.665019 0.000000 3 6 0 -1.160425 0.490233 0.000000 4 1 0 -2.231816 0.448062 0.000000 5 1 0 -0.702185 1.461474 0.000000 6 6 0 0.998654 -0.679607 0.000000 7 1 0 1.561969 0.234722 0.000000 8 1 0 1.548515 -1.600089 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076227 0.000000 3 C 2.117264 1.388626 0.000000 4 H 2.451047 2.152097 1.072221 0.000000 5 H 3.079280 2.149298 1.073914 1.834877 0.000000 6 C 2.117276 1.388652 2.455636 3.421633 2.734425 7 H 3.079272 2.149282 2.734358 3.799779 2.575134 8 H 2.451162 2.152183 3.421667 4.299514 3.799845 6 7 8 6 C 0.000000 7 H 1.073928 0.000000 8 H 1.072210 1.834861 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000017 1.526326 0.000000 2 6 0 -0.000013 0.450099 0.000000 3 6 0 -1.227811 -0.198588 0.000000 4 1 0 -2.149729 0.348883 0.000000 5 1 0 -1.287592 -1.270837 0.000000 6 6 0 1.227825 -0.198568 0.000000 7 1 0 1.287543 -1.270835 0.000000 8 1 0 2.149786 0.348810 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7921546 10.3481276 8.7042332 Standard basis: 3-21G (6D, 7F) There are 37 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 65.0228561678 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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 = 0.9762 S= 0.6073 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=1317776. SCF Done: E(UHF) = -115.823039296 A.U. after 11 cycles Convg = 0.2745D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6067 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9747, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 1 0.000219464 0.000408056 0.000000003 2 6 -0.000298121 -0.000594989 -0.000000006 3 6 0.000294695 -0.000104458 -0.000000006 4 1 0.000004546 0.000011490 0.000000004 5 1 -0.000124998 0.000111432 0.000000003 6 6 -0.000256621 0.000221719 -0.000000006 7 1 0.000160270 -0.000052486 0.000000003 8 1 0.000000765 -0.000000763 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594989 RMS 0.000196529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000463327 RMS 0.000126152 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.42D-05 DEPred=-4.13D-05 R= 1.07D+00 SS= 1.41D+00 RLast= 2.35D-02 DXNew= 5.0454D-01 7.0500D-02 Trust test= 1.07D+00 RLast= 2.35D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.12625 0.16000 0.16000 0.16005 0.16393 Eigenvalues --- 0.22266 0.37040 0.37230 0.37231 0.37244 Eigenvalues --- 0.43326 0.44775 0.45393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.33376061D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04312 -0.04312 Iteration 1 RMS(Cart)= 0.00078429 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03377 -0.00046 0.00001 -0.00102 -0.00101 2.03277 R2 2.62412 -0.00008 -0.00018 -0.00011 -0.00028 2.62384 R3 2.62417 -0.00010 -0.00017 -0.00015 -0.00032 2.62385 R4 2.02620 0.00000 0.00002 -0.00001 0.00000 2.02621 R5 2.02940 0.00005 0.00004 0.00012 0.00016 2.02957 R6 2.02943 0.00004 0.00006 0.00008 0.00014 2.02957 R7 2.02618 0.00000 0.00000 0.00002 0.00002 2.02620 A1 2.05685 0.00003 -0.00019 0.00030 0.00010 2.05695 A2 2.05683 0.00004 -0.00016 0.00028 0.00013 2.05696 A3 2.16950 -0.00007 0.00035 -0.00058 -0.00023 2.16928 A4 2.11966 -0.00009 0.00027 -0.00076 -0.00050 2.11916 A5 2.11255 0.00021 0.00024 0.00121 0.00145 2.11400 A6 2.05098 -0.00012 -0.00051 -0.00045 -0.00095 2.05003 A7 2.11246 0.00022 0.00022 0.00129 0.00150 2.11397 A8 2.11978 -0.00011 0.00029 -0.00088 -0.00059 2.11919 A9 2.05094 -0.00011 -0.00051 -0.00041 -0.00092 2.05002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.002138 0.001800 NO RMS Displacement 0.000784 0.001200 YES Predicted change in Energy=-7.600231D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.902360 -1.610831 -0.000001 2 6 0 -0.389918 -0.665040 0.000000 3 6 0 -1.160222 0.490164 0.000000 4 1 0 -2.231597 0.447564 0.000000 5 1 0 -0.703259 1.462100 0.000000 6 6 0 0.998490 -0.679446 0.000000 7 1 0 1.563101 0.234172 0.000000 8 1 0 1.547936 -1.600186 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075694 0.000000 3 C 2.116760 1.388476 0.000000 4 H 2.450278 2.151667 1.072222 0.000000 5 H 3.079374 2.150095 1.074000 1.834421 0.000000 6 C 2.116769 1.388483 2.455204 3.421055 2.735355 7 H 3.079372 2.150084 2.735328 3.800693 2.577634 8 H 2.450320 2.151692 3.421065 4.298623 3.800721 6 7 8 6 C 0.000000 7 H 1.074003 0.000000 8 H 1.072219 1.834421 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000009 1.525827 0.000000 2 6 0 -0.000003 0.450133 0.000000 3 6 0 -1.227599 -0.198613 0.000000 4 1 0 -2.149302 0.349222 0.000000 5 1 0 -1.288828 -1.270866 0.000000 6 6 0 1.227604 -0.198607 0.000000 7 1 0 1.288806 -1.270865 0.000000 8 1 0 2.149320 0.349201 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7932971 10.3502690 8.7057771 Standard basis: 3-21G (6D, 7F) There are 37 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 65.0281727735 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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 = 0.9747 S= 0.6067 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=1317776. SCF Done: E(UHF) = -115.823040088 A.U. after 9 cycles Convg = 0.5662D-08 -V/T = 2.0020 = 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=0 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 1 0.000042677 0.000078284 -0.000000005 2 6 -0.000050804 -0.000104730 0.000000007 3 6 0.000004780 0.000061094 0.000000004 4 1 -0.000029281 0.000003645 -0.000000002 5 1 -0.000017381 -0.000027176 -0.000000003 6 6 0.000045283 0.000045616 0.000000004 7 1 -0.000012541 -0.000031873 -0.000000003 8 1 0.000017265 -0.000024860 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104730 RMS 0.000037297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000089161 RMS 0.000027639 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.92D-07 DEPred=-7.60D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.83D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.12418 0.15982 0.16000 0.16003 0.16334 Eigenvalues --- 0.22742 0.36919 0.37219 0.37230 0.37622 Eigenvalues --- 0.40952 0.45395 0.45625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.93417423D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04629 -0.04721 0.00092 Iteration 1 RMS(Cart)= 0.00014829 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03277 -0.00009 -0.00005 -0.00018 -0.00023 2.03254 R2 2.62384 0.00005 -0.00001 0.00013 0.00012 2.62396 R3 2.62385 0.00005 -0.00001 0.00012 0.00011 2.62396 R4 2.02621 0.00003 0.00000 0.00008 0.00008 2.02629 R5 2.02957 -0.00003 0.00001 -0.00009 -0.00008 2.02948 R6 2.02957 -0.00003 0.00001 -0.00010 -0.00009 2.02948 R7 2.02620 0.00003 0.00000 0.00009 0.00009 2.02629 A1 2.05695 -0.00001 0.00001 -0.00005 -0.00004 2.05691 A2 2.05696 -0.00001 0.00001 -0.00006 -0.00005 2.05691 A3 2.16928 0.00002 -0.00002 0.00011 0.00009 2.16937 A4 2.11916 0.00000 -0.00003 0.00003 0.00000 2.11916 A5 2.11400 0.00000 0.00006 -0.00001 0.00005 2.11405 A6 2.05003 -0.00001 -0.00003 -0.00002 -0.00005 2.04997 A7 2.11397 0.00001 0.00007 0.00001 0.00008 2.11405 A8 2.11919 0.00000 -0.00003 0.00000 -0.00003 2.11916 A9 2.05002 -0.00001 -0.00003 -0.00002 -0.00005 2.04998 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000360 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-2.381053D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0757 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.3885 -DE/DX = 0.0001 ! ! R3 R(2,6) 1.3885 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0722 -DE/DX = 0.0 ! ! R5 R(3,5) 1.074 -DE/DX = 0.0 ! ! R6 R(6,7) 1.074 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0722 -DE/DX = 0.0 ! ! A1 A(1,2,3) 117.8547 -DE/DX = 0.0 ! ! A2 A(1,2,6) 117.855 -DE/DX = 0.0 ! ! A3 A(3,2,6) 124.2903 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.4189 -DE/DX = 0.0 ! ! A5 A(2,3,5) 121.1232 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.4579 -DE/DX = 0.0 ! ! A7 A(2,6,7) 121.1214 -DE/DX = 0.0 ! ! A8 A(2,6,8) 121.4209 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.4578 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(1,2,3,5) -180.0 -DE/DX = 0.0 ! ! D3 D(6,2,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,2,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(3,2,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(3,2,6,8) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.902360 -1.610831 -0.000001 2 6 0 -0.389918 -0.665040 0.000000 3 6 0 -1.160222 0.490164 0.000000 4 1 0 -2.231597 0.447564 0.000000 5 1 0 -0.703259 1.462100 0.000000 6 6 0 0.998490 -0.679446 0.000000 7 1 0 1.563101 0.234172 0.000000 8 1 0 1.547936 -1.600186 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075694 0.000000 3 C 2.116760 1.388476 0.000000 4 H 2.450278 2.151667 1.072222 0.000000 5 H 3.079374 2.150095 1.074000 1.834421 0.000000 6 C 2.116769 1.388483 2.455204 3.421055 2.735355 7 H 3.079372 2.150084 2.735328 3.800693 2.577634 8 H 2.450320 2.151692 3.421065 4.298623 3.800721 6 7 8 6 C 0.000000 7 H 1.074003 0.000000 8 H 1.072219 1.834421 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000009 1.525827 0.000000 2 6 0 -0.000003 0.450133 0.000000 3 6 0 -1.227599 -0.198613 0.000000 4 1 0 -2.149302 0.349222 0.000000 5 1 0 -1.288828 -1.270866 0.000000 6 6 0 1.227604 -0.198607 0.000000 7 1 0 1.288806 -1.270865 0.000000 8 1 0 2.149320 0.349201 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7932971 10.3502690 8.7057771 ********************************************************************** 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 -- -11.17295 -11.17268 -11.16514 -1.07196 -0.94488 Alpha occ. eigenvalues -- -0.75871 -0.65684 -0.60320 -0.54001 -0.50760 Alpha occ. eigenvalues -- -0.46077 -0.33664 Alpha virt. eigenvalues -- 0.23153 0.28173 0.30862 0.32956 0.37782 Alpha virt. eigenvalues -- 0.39117 0.53009 0.58434 0.87940 0.90291 Alpha virt. eigenvalues -- 0.94266 1.00442 1.02670 1.08347 1.12328 Alpha virt. eigenvalues -- 1.12844 1.30906 1.34489 1.38275 1.41034 Alpha virt. eigenvalues -- 1.56123 1.60755 1.73849 1.82615 2.07173 Beta occ. eigenvalues -- -11.18025 -11.15335 -11.15309 -1.05746 -0.86917 Beta occ. eigenvalues -- -0.74871 -0.64759 -0.59269 -0.52854 -0.50412 Beta occ. eigenvalues -- -0.40719 Beta virt. eigenvalues -- 0.13006 0.27092 0.28821 0.31850 0.34898 Beta virt. eigenvalues -- 0.38799 0.39228 0.53165 0.59061 0.88565 Beta virt. eigenvalues -- 0.90770 1.00468 1.03565 1.09282 1.10780 Beta virt. eigenvalues -- 1.11226 1.13329 1.31475 1.35479 1.38381 Beta virt. eigenvalues -- 1.41731 1.56681 1.61111 1.74687 1.86438 Beta virt. eigenvalues -- 2.06958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.444035 0.398676 -0.036103 -0.001180 0.001809 -0.036101 2 C 0.398676 5.309789 0.386971 -0.045921 -0.051657 0.386966 3 C -0.036103 0.386971 5.343594 0.389385 0.392807 -0.089456 4 H -0.001180 -0.045921 0.389385 0.463669 -0.020249 0.002234 5 H 0.001809 -0.051657 0.392807 -0.020249 0.465844 0.001490 6 C -0.036101 0.386966 -0.089456 0.002234 0.001490 5.343598 7 H 0.001809 -0.051660 0.001490 0.000019 0.001595 0.392807 8 H -0.001180 -0.045917 0.002234 -0.000043 0.000019 0.389384 7 8 1 H 0.001809 -0.001180 2 C -0.051660 -0.045917 3 C 0.001490 0.002234 4 H 0.000019 -0.000043 5 H 0.001595 0.000019 6 C 0.392807 0.389384 7 H 0.465850 -0.020250 8 H -0.020250 0.463664 Mulliken atomic charges: 1 1 H 0.228236 2 C -0.287248 3 C -0.390922 4 H 0.212087 5 H 0.208342 6 C -0.390922 7 H 0.208339 8 H 0.212089 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.059012 3 C 0.029506 6 C 0.029506 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.050415 0.015421 -0.004156 0.000210 -0.000001 -0.004156 2 C 0.015421 -0.881428 -0.008404 0.002571 0.002704 -0.008405 3 C -0.004156 -0.008404 1.159730 -0.018092 -0.018443 -0.030228 4 H 0.000210 0.002571 -0.018092 -0.074767 0.002512 -0.000020 5 H -0.000001 0.002704 -0.018443 0.002512 -0.072382 0.000024 6 C -0.004156 -0.008405 -0.030228 -0.000020 0.000024 1.159745 7 H -0.000001 0.002704 0.000024 -0.000010 -0.000069 -0.018444 8 H 0.000210 0.002571 -0.000020 0.000005 -0.000010 -0.018092 7 8 1 H -0.000001 0.000210 2 C 0.002704 0.002571 3 C 0.000024 -0.000020 4 H -0.000010 0.000005 5 H -0.000069 -0.000010 6 C -0.018444 -0.018092 7 H -0.072384 0.002512 8 H 0.002512 -0.074767 Mulliken atomic spin densities: 1 1 H 0.057942 2 C -0.872267 3 C 1.080411 4 H -0.087590 5 H -0.085664 6 C 1.080424 7 H -0.085666 8 H -0.087591 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 179.1606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0292 Z= 0.0000 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7684 YY= -17.6635 ZZ= -22.3676 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4981 YY= 1.6030 ZZ= -3.1011 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.4365 ZZZ= 0.0000 XYY= -0.0001 XXY= 0.9627 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0199 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9388 YYYY= -45.4778 ZZZZ= -23.3130 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.6756 XXZZ= -35.6018 YYZZ= -13.2334 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.502817277351D+01 E-N=-5.939366485877D+02 KE= 1.727145655639D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.01482 66.25588 23.64174 22.10058 2 C(13) -0.16275 -182.96500 -65.28646 -61.03055 3 C(13) 0.18466 207.59687 74.07572 69.24686 4 H(1) -0.02193 -98.03056 -34.97974 -32.69948 5 H(1) -0.02146 -95.93833 -34.23318 -32.00158 6 C(13) 0.18467 207.60022 74.07692 69.24798 7 H(1) -0.02146 -95.93955 -34.23362 -32.00199 8 H(1) -0.02193 -98.03171 -34.98015 -32.69986 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.042074 -0.037902 -0.004171 2 Atom 0.260036 0.218537 -0.478573 3 Atom -0.367577 -0.365493 0.733070 4 Atom 0.032179 -0.022635 -0.009545 5 Atom -0.055470 0.067063 -0.011593 6 Atom -0.367583 -0.365496 0.733079 7 Atom -0.055471 0.067064 -0.011593 8 Atom 0.032184 -0.022639 -0.009545 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000001 0.000000 0.000000 3 Atom -0.014906 0.000000 0.000000 4 Atom -0.063088 0.000000 0.000000 5 Atom 0.003665 0.000000 0.000000 6 Atom 0.014905 0.000000 0.000000 7 Atom -0.003662 0.000000 0.000000 8 Atom 0.063087 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0379 -20.223 -7.216 -6.746 0.0000 1.0000 0.0000 1 H(1) Bbb -0.0042 -2.226 -0.794 -0.742 0.0000 0.0000 1.0000 Bcc 0.0421 22.449 8.010 7.488 1.0000 0.0000 0.0000 Baa -0.4786 -64.220 -22.915 -21.421 0.0000 0.0000 1.0000 2 C(13) Bbb 0.2185 29.326 10.464 9.782 0.0000 1.0000 0.0000 Bcc 0.2600 34.894 12.451 11.640 1.0000 0.0000 0.0000 Baa -0.3815 -51.191 -18.266 -17.075 0.7313 0.6820 0.0000 3 C(13) Bbb -0.3516 -47.180 -16.835 -15.738 -0.6820 0.7313 0.0000 Bcc 0.7331 98.371 35.101 32.813 0.0000 0.0000 1.0000 Baa -0.0640 -34.154 -12.187 -11.392 0.5484 0.8362 0.0000 4 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 0.0000 0.0000 1.0000 Bcc 0.0736 39.246 14.004 13.091 0.8362 -0.5484 0.0000 Baa -0.0556 -29.655 -10.582 -9.892 0.9996 -0.0299 0.0000 5 H(1) Bbb -0.0116 -6.185 -2.207 -2.063 0.0000 0.0000 1.0000 Bcc 0.0672 35.840 12.789 11.955 0.0299 0.9996 0.0000 Baa -0.3815 -51.191 -18.266 -17.076 0.7314 -0.6820 0.0000 6 C(13) Bbb -0.3516 -47.181 -16.835 -15.738 0.6820 0.7314 0.0000 Bcc 0.7331 98.372 35.102 32.813 0.0000 0.0000 1.0000 Baa -0.0556 -29.655 -10.582 -9.892 0.9996 0.0298 0.0000 7 H(1) Bbb -0.0116 -6.186 -2.207 -2.063 0.0000 0.0000 1.0000 Bcc 0.0672 35.841 12.789 11.955 -0.0298 0.9996 0.0000 Baa -0.0640 -34.154 -12.187 -11.393 -0.5484 0.8362 0.0000 8 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 0.0000 0.0000 1.0000 Bcc 0.0736 39.247 14.004 13.091 0.8362 0.5484 0.0000 --------------------------------------------------------------------------------- 1\1\GINC-CX1-15-37-1\FOpt\UHF\3-21G\C3H5(2)\SCAN-USER-1\31-Jan-2013\0\ \# opt hf/3-21g geom=connectivity\\Allyl Fragment\\0,2\H,-0.9023604547 ,-1.6108306159,-0.0000005123\C,-0.3899180287,-0.6650398562,-0.00000030 13\C,-1.1602223835,0.4901640639,-0.0000001173\H,-2.2315974633,0.447564 1217,-0.000000184\H,-0.7032593676,1.4621002628,0.0000002079\C,0.998489 8576,-0.6794456629,-0.0000001173\H,1.5631005512,0.2341717856,0.0000002 097\H,1.5479362091,-1.6001861689,-0.0000001854\\Version=EM64L-G09RevC. 01\State=2-A\HF=-115.8230401\S2=0.974591\S2-1=0.\S2A=0.758969\RMSD=5.6 62e-09\RMSF=3.730e-05\Dipole=-0.0054664,-0.0100898,0.\Quadrupole=1.131 479,1.1740923,-2.3055714,0.0326526,0.0000004,0.0000008\PG=C01 [X(C3H5) ]\\@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 0 minutes 32.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 31 17:04:51 2013.