Entering Link 1 = C:\G03W\l1.exe PID= 520. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 15-Feb-2010 ****************************************** %chk=opt_frag.chk %mem=250mb %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C C 1 B1 H 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 2 B5 1 A4 5 D3 0 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 Variables: B1 2.50276 B2 1.12087 B3 1.12177 B4 1.12093 B5 1.12168 B6 1.51511 B7 1.07 A1 143.81671 A2 93.25318 A3 143.8035 A4 93.23142 A5 34.31969 A6 124.3167 D1 -125.89905 D2 0.06651 D3 126.04413 D4 -5.43825 D5 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1218 estimate D2E/DX2 ! ! R2 R(1,5) 1.1209 estimate D2E/DX2 ! ! R3 R(1,7) 1.5151 estimate D2E/DX2 ! ! R4 R(2,3) 1.1209 estimate D2E/DX2 ! ! R5 R(2,6) 1.1217 estimate D2E/DX2 ! ! R6 R(2,7) 1.5152 estimate D2E/DX2 ! ! R7 R(7,8) 1.07 estimate D2E/DX2 ! ! A1 A(4,1,5) 107.4863 estimate D2E/DX2 ! ! A2 A(4,1,7) 109.4042 estimate D2E/DX2 ! ! A3 A(5,1,7) 109.5772 estimate D2E/DX2 ! ! A4 A(3,2,6) 107.5042 estimate D2E/DX2 ! ! A5 A(3,2,7) 109.59 estimate D2E/DX2 ! ! A6 A(6,2,7) 109.4252 estimate D2E/DX2 ! ! A7 A(1,7,2) 111.3625 estimate D2E/DX2 ! ! A8 A(1,7,8) 124.3167 estimate D2E/DX2 ! ! A9 A(2,7,8) 124.3208 estimate D2E/DX2 ! ! D1 D(4,1,7,2) 65.8411 estimate D2E/DX2 ! ! D2 D(4,1,7,8) -114.1589 estimate D2E/DX2 ! ! D3 D(5,1,7,2) -176.5529 estimate D2E/DX2 ! ! D4 D(5,1,7,8) 3.4471 estimate D2E/DX2 ! ! D5 D(3,2,7,1) 176.5953 estimate D2E/DX2 ! ! D6 D(3,2,7,8) -3.4047 estimate D2E/DX2 ! ! D7 D(6,2,7,1) -65.7573 estimate D2E/DX2 ! ! D8 D(6,2,7,8) 114.2427 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.502755 3 1 0 0.661729 0.000000 3.407447 4 1 0 -0.656703 0.907231 -0.063659 5 1 0 0.661972 -0.000768 -0.904587 6 1 0 -0.657906 0.906274 2.565983 7 6 0 0.850387 0.080958 1.251333 8 1 0 1.915571 0.182365 1.251277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.502755 0.000000 3 H 3.471106 1.120871 0.000000 4 H 1.121775 2.800144 3.822290 0.000000 5 H 1.120931 3.471050 4.312034 1.808460 0.000000 6 H 2.799722 1.121681 1.808543 2.629642 3.822258 7 C 1.515106 1.515180 2.165865 2.164081 2.165680 8 H 2.295291 2.295401 2.500888 2.978435 2.500559 6 7 8 6 H 0.000000 7 C 2.164347 0.000000 8 H 2.979140 1.070000 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251323 -0.280684 -0.162035 2 6 0 1.251432 -0.280480 -0.162009 3 1 0 2.156070 0.370118 -0.040740 4 1 0 -1.314923 -1.092519 0.609495 5 1 0 -2.155964 0.370146 -0.041496 6 1 0 1.314719 -1.093311 0.608361 7 6 0 -0.000059 0.540570 0.073395 8 1 0 -0.000202 1.569135 0.368276 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8056661 9.7377293 8.2763051 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 61.7466582764 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. of initial guess= 0.7500 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 1343604. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(UHF) = -115.734565863 A.U. after 17 cycles Convg = 0.3580D-08 -V/T = 2.0056 S**2 = 1.3700 Annihilation of the first spin contaminant: S**2 before annihilation 1.3700, after 0.8086 ********************************************************************** 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 -- -11.20112 -11.20076 -11.18246 -1.03688 -0.92967 Alpha occ. eigenvalues -- -0.74583 -0.62483 -0.55365 -0.54609 -0.48489 Alpha occ. eigenvalues -- -0.43365 -0.40686 Alpha virt. eigenvalues -- 0.16483 0.27282 0.30911 0.32560 0.35756 Alpha virt. eigenvalues -- 0.36877 0.44390 0.46977 0.89425 0.95288 Alpha virt. eigenvalues -- 0.95859 0.98185 0.99888 1.09343 1.09729 Alpha virt. eigenvalues -- 1.15358 1.25397 1.25629 1.32239 1.35329 Alpha virt. eigenvalues -- 1.37110 1.37368 1.73741 1.96983 2.02581 Beta occ. eigenvalues -- -11.20502 -11.17397 -11.17360 -1.03527 -0.85361 Beta occ. eigenvalues -- -0.74811 -0.61217 -0.53918 -0.53439 -0.46929 Beta occ. eigenvalues -- -0.37622 Beta virt. eigenvalues -- 0.13410 0.16414 0.28342 0.31258 0.33530 Beta virt. eigenvalues -- 0.37622 0.38618 0.46492 0.47342 0.91499 Beta virt. eigenvalues -- 0.97686 0.98607 1.00298 1.08255 1.09845 Beta virt. eigenvalues -- 1.10678 1.15050 1.24901 1.27751 1.32934 Beta virt. eigenvalues -- 1.35142 1.37979 1.38235 1.73857 2.01095 Beta virt. eigenvalues -- 2.02025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.453811 -0.102473 0.003636 0.363004 0.362800 -0.000153 2 C -0.102473 5.453584 0.362811 -0.000160 0.003638 0.363034 3 H 0.003636 0.362811 0.540468 -0.000041 -0.000074 -0.034360 4 H 0.363004 -0.000160 -0.000041 0.525195 -0.034377 0.001602 5 H 0.362800 0.003638 -0.000074 -0.034377 0.540535 -0.000041 6 H -0.000153 0.363034 -0.034360 0.001602 -0.000041 0.525096 7 C 0.304845 0.305016 -0.051761 -0.058607 -0.051790 -0.058558 8 H -0.028540 -0.028526 -0.002147 0.002324 -0.002151 0.002320 7 8 1 C 0.304845 -0.028540 2 C 0.305016 -0.028526 3 H -0.051761 -0.002147 4 H -0.058607 0.002324 5 H -0.051790 -0.002151 6 H -0.058558 0.002320 7 C 5.511937 0.383698 8 H 0.383698 0.439434 Mulliken atomic charges: 1 1 C -0.356931 2 C -0.356924 3 H 0.181469 4 H 0.201059 5 H 0.181460 6 H 0.201059 7 C -0.284780 8 H 0.233588 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.025588 2 C 0.025604 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.051192 8 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.337832 -0.030463 0.000109 -0.027620 -0.026705 0.000419 2 C -0.030463 1.337662 -0.026704 0.000422 0.000108 -0.027601 3 H 0.000109 -0.026704 -0.078693 0.000003 0.000006 0.010746 4 H -0.027620 0.000422 0.000003 -0.109009 0.010764 -0.001505 5 H -0.026705 0.000108 0.000006 0.010764 -0.078749 0.000003 6 H 0.000419 -0.027601 0.010746 -0.001505 0.000003 -0.108928 7 C 0.002879 0.002865 0.012045 0.023200 0.012059 0.023156 8 H -0.006805 -0.006799 -0.000087 -0.000623 -0.000088 -0.000621 7 8 1 C 0.002879 -0.006805 2 C 0.002865 -0.006799 3 H 0.012045 -0.000087 4 H 0.023200 -0.000623 5 H 0.012059 -0.000088 6 H 0.023156 -0.000621 7 C -1.335636 0.028209 8 H 0.028209 0.092779 Mulliken atomic spin densities: 1 1 C 1.249645 2 C 1.249490 3 H -0.082575 4 H -0.104367 5 H -0.082603 6 H -0.104331 7 C -1.231224 8 H 0.105964 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 190.0155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.6234 Z= 1.2812 Tot= 1.4248 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8224 YY= -19.1537 ZZ= -21.6070 XY= -0.0015 XZ= 0.0001 YZ= -0.6528 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3720 YY= 1.0406 ZZ= -1.4126 XY= -0.0015 XZ= 0.0001 YZ= -0.6528 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= 2.8924 ZZZ= 2.2071 XYY= 0.0020 XXY= 1.8928 XXZ= 2.7976 XZZ= -0.0021 YZZ= -0.2674 YYZ= 2.6997 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -179.0410 YYYY= -53.6002 ZZZZ= -28.3690 XXXY= -0.0031 XXXZ= 0.0030 YYYX= -0.0065 YYYZ= -0.4266 ZZZX= -0.0014 ZZZY= -1.1750 XXYY= -39.6428 XXZZ= -37.1082 YYZZ= -13.5572 XXYZ= -2.0026 YYXZ= 0.0006 ZZXY= 0.0006 N-N= 6.174665827635D+01 E-N=-3.919839752491D+02 KE= 1.150890539222D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.41463 466.12314 166.32432 155.48194 2 C(13) 0.41439 465.85001 166.22686 155.39084 3 H(1) -0.01718 -76.79400 -27.40201 -25.61572 4 H(1) -0.02496 -111.58119 -39.81494 -37.21948 5 H(1) -0.01719 -76.82079 -27.41157 -25.62466 6 H(1) -0.02495 -111.52665 -39.79548 -37.20129 7 C(13) -0.24902 -279.94242 -99.89041 -93.37874 8 H(1) 0.03038 135.77799 48.44896 45.29066 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.344449 -0.212817 0.557266 2 Atom -0.344466 -0.213653 0.558119 3 Atom 0.020883 -0.000874 -0.020009 4 Atom -0.054620 0.014397 0.040223 5 Atom 0.020877 -0.000818 -0.020059 6 Atom -0.054616 0.014546 0.040070 7 Atom 0.353084 0.277058 -0.630143 8 Atom 0.063255 -0.060973 -0.002282 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.025612 -0.058537 0.378897 2 Atom 0.025410 0.058228 0.378101 3 Atom 0.071604 0.013666 0.020887 4 Atom -0.005853 -0.010133 -0.054960 5 Atom -0.071624 -0.013609 0.020860 6 Atom 0.005856 0.010104 -0.054976 7 Atom 0.000006 0.000041 0.346379 8 Atom 0.000015 0.000007 -0.016191 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3681 -49.395 -17.625 -16.476 0.0762 0.9244 -0.3737 1 C(13) Bbb -0.3482 -46.722 -16.672 -15.585 0.9953 -0.0479 0.0844 Bcc 0.7163 96.117 34.297 32.061 -0.0601 0.3784 0.9237 Baa -0.3681 -49.400 -17.627 -16.478 -0.0759 0.9248 -0.3727 2 C(13) Bbb -0.3482 -46.719 -16.670 -15.584 0.9953 0.0478 -0.0839 Bcc 0.7163 96.118 34.297 32.062 0.0598 0.3774 0.9241 Baa -0.0636 -33.951 -12.115 -11.325 -0.6205 0.7652 -0.1720 3 H(1) Bbb -0.0241 -12.884 -4.597 -4.298 -0.2773 -0.0089 0.9607 Bcc 0.0878 46.835 16.712 15.623 0.7336 0.6438 0.2178 Baa -0.0587 -31.346 -11.185 -10.456 0.9382 0.2527 0.2364 4 H(1) Bbb -0.0252 -13.421 -4.789 -4.477 -0.3446 0.7442 0.5722 Bcc 0.0839 44.766 15.974 14.932 -0.0313 -0.6183 0.7853 Baa -0.0636 -33.949 -12.114 -11.324 0.6206 0.7649 -0.1724 5 H(1) Bbb -0.0242 -12.893 -4.600 -4.301 0.2771 -0.0083 0.9608 Bcc 0.0878 46.841 16.714 15.625 0.7335 -0.6440 -0.2171 Baa -0.0587 -31.338 -11.182 -10.453 0.9384 -0.2523 -0.2363 6 H(1) Bbb -0.0251 -13.415 -4.787 -4.475 0.3443 0.7434 0.5734 Bcc 0.0839 44.753 15.969 14.928 0.0310 -0.6194 0.7845 Baa -0.7473 -100.277 -35.781 -33.449 0.0000 -0.3203 0.9473 7 C(13) Bbb 0.3531 47.381 16.907 15.804 1.0000 -0.0004 -0.0001 Bcc 0.3942 52.896 18.875 17.644 0.0004 0.9473 0.3203 Baa -0.0651 -34.758 -12.402 -11.594 -0.0001 0.9684 0.2494 8 H(1) Bbb 0.0019 1.008 0.360 0.336 0.0000 -0.2494 0.9684 Bcc 0.0633 33.750 12.043 11.258 1.0000 0.0001 0.0001 --------------------------------------------------------------------------------- ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.071898113 0.066171737 0.001644263 2 6 0.071861172 0.066136384 -0.001755405 3 1 -0.022475948 -0.012477009 -0.012124795 4 1 -0.007543886 -0.035168268 0.003313011 5 1 -0.022511626 -0.012470335 0.012132414 6 1 -0.007490742 -0.035133237 -0.003311811 7 6 -0.086196347 -0.019852348 0.000095904 8 1 0.002459264 -0.017206923 0.000006420 ------------------------------------------------------------------- Cartesian Forces: Max 0.086196347 RMS 0.036194718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038702222 RMS 0.022304354 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00565 0.00566 0.00566 0.05459 0.05466 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.30836 0.30843 0.31384 0.31394 Eigenvalues --- 0.31470 0.31476 0.372301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.03309222D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.04640531 RMS(Int)= 0.00467266 Iteration 2 RMS(Cart)= 0.00392644 RMS(Int)= 0.00318769 Iteration 3 RMS(Cart)= 0.00001360 RMS(Int)= 0.00318767 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00318767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11985 -0.02421 0.00000 -0.03022 -0.03022 2.08963 R2 2.11825 -0.02308 0.00000 -0.02874 -0.02874 2.08951 R3 2.86314 -0.03859 0.00000 -0.04887 -0.04887 2.81426 R4 2.11814 -0.02306 0.00000 -0.02871 -0.02871 2.08943 R5 2.11967 -0.02418 0.00000 -0.03017 -0.03017 2.08950 R6 2.86327 -0.03870 0.00000 -0.04902 -0.04902 2.81425 R7 2.02201 0.00082 0.00000 0.00088 0.00088 2.02289 A1 1.87599 0.00240 0.00000 0.04200 0.03468 1.91067 A2 1.90946 0.02683 0.00000 0.07472 0.07022 1.97968 A3 1.91248 0.02592 0.00000 0.07272 0.06822 1.98071 A4 1.87630 0.00239 0.00000 0.04195 0.03464 1.91094 A5 1.91271 0.02588 0.00000 0.07264 0.06816 1.98086 A6 1.90983 0.02675 0.00000 0.07455 0.07006 1.97989 A7 1.94364 0.02999 0.00000 0.04997 0.04992 1.99357 A8 2.16974 -0.01499 0.00000 -0.02497 -0.02501 2.14472 A9 2.16981 -0.01500 0.00000 -0.02500 -0.02504 2.14476 D1 1.14914 -0.02170 0.00000 -0.10272 -0.10538 1.04377 D2 -1.99245 -0.02412 0.00000 -0.11984 -0.12249 -2.11494 D3 -3.08143 0.01204 0.00000 0.03432 0.03697 -3.04446 D4 0.06016 0.00962 0.00000 0.01721 0.01986 0.08002 D5 3.08217 -0.01203 0.00000 -0.03433 -0.03698 3.04519 D6 -0.05942 -0.00961 0.00000 -0.01722 -0.01986 -0.07929 D7 -1.14768 0.02169 0.00000 0.10269 0.10534 -1.04235 D8 1.99391 0.02411 0.00000 0.11980 0.12245 2.11636 Item Value Threshold Converged? Maximum Force 0.038702 0.000450 NO RMS Force 0.022304 0.000300 NO Maximum Displacement 0.090547 0.001800 NO RMS Displacement 0.045361 0.001200 NO Predicted change in Energy=-2.444709D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037947 0.047915 0.000805 2 6 0 0.037915 0.047903 2.501921 3 1 0 0.650841 -0.013097 3.420142 4 1 0 -0.680644 0.883320 -0.091276 5 1 0 0.651050 -0.013817 -0.917301 6 1 0 -0.681708 0.882385 2.593512 7 6 0 0.845146 0.096346 1.251378 8 1 0 1.914502 0.145103 1.251370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.501116 0.000000 3 H 3.474367 1.105680 0.000000 4 H 1.105782 2.817609 3.860890 0.000000 5 H 1.105723 3.474309 4.337443 1.805708 0.000000 6 H 2.817156 1.105715 1.805794 2.684788 3.860729 7 C 1.489244 1.489237 2.180200 2.179469 2.180132 8 H 2.257170 2.257189 2.515042 3.013710 2.514896 6 7 8 6 H 0.000000 7 C 2.179556 0.000000 8 H 3.014173 1.070467 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250528 -0.258449 -0.142734 2 6 0 1.250588 -0.258326 -0.142713 3 1 0 2.168771 0.353512 -0.071133 4 1 0 -1.342566 -1.139160 0.519558 5 1 0 -2.168672 0.353607 -0.071862 6 1 0 1.342222 -1.139836 0.518460 7 6 0 -0.000006 0.519767 0.077317 8 1 0 -0.000081 1.553922 0.353763 --------------------------------------------------------------------- Rotational constants (GHZ): 44.5284076 9.7568416 8.3061098 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 62.3252101528 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 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: 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) of initial guess= 1.3510 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 1343604. SCF Done: E(UHF) = -115.759489120 A.U. after 14 cycles Convg = 0.1503D-08 -V/T = 2.0049 S**2 = 1.2918 Annihilation of the first spin contaminant: S**2 before annihilation 1.2918, after 0.7931 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.055913473 0.050527062 0.004063737 2 6 0.055900426 0.050510240 -0.004159085 3 1 -0.013689156 -0.008030457 -0.010838303 4 1 -0.007312411 -0.027424774 0.005356322 5 1 -0.013709131 -0.008025565 0.010850301 6 1 -0.007281313 -0.027403180 -0.005345108 7 6 -0.071664243 -0.012348118 0.000068310 8 1 0.001842355 -0.017805209 0.000003826 ------------------------------------------------------------------- Cartesian Forces: Max 0.071664243 RMS 0.028434244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036505989 RMS 0.017500417 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.02D+00 RLast= 2.99D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.710 Quartic linear search produced a step of 1.41996. Iteration 1 RMS(Cart)= 0.06043193 RMS(Int)= 0.01253281 Iteration 2 RMS(Cart)= 0.00811137 RMS(Int)= 0.01052116 Iteration 3 RMS(Cart)= 0.00008407 RMS(Int)= 0.01052084 Iteration 4 RMS(Cart)= 0.00000227 RMS(Int)= 0.01052084 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.01052084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08963 -0.01641 -0.04291 0.00000 -0.04291 2.04671 R2 2.08951 -0.01616 -0.04081 0.00000 -0.04081 2.04871 R3 2.81426 -0.03642 -0.06940 0.00000 -0.06940 2.74487 R4 2.08943 -0.01615 -0.04076 0.00000 -0.04076 2.04867 R5 2.08950 -0.01639 -0.04284 0.00000 -0.04284 2.04666 R6 2.81425 -0.03651 -0.06961 0.00000 -0.06961 2.74464 R7 2.02289 0.00103 0.00125 0.00000 0.00125 2.02414 A1 1.91067 0.00228 0.04924 0.00000 0.02623 1.93690 A2 1.97968 0.01707 0.09971 0.00000 0.08187 2.06156 A3 1.98071 0.01284 0.09688 0.00000 0.07903 2.05974 A4 1.91094 0.00227 0.04919 0.00000 0.02622 1.93716 A5 1.98086 0.01282 0.09678 0.00000 0.07896 2.05982 A6 1.97989 0.01703 0.09949 0.00000 0.08168 2.06157 A7 1.99357 0.02214 0.07089 0.00000 0.07075 2.06431 A8 2.14472 -0.01108 -0.03552 0.00000 -0.03566 2.10906 A9 2.14476 -0.01109 -0.03556 0.00000 -0.03570 2.10906 D1 1.04377 -0.01980 -0.14963 0.00000 -0.15604 0.88773 D2 -2.11494 -0.02179 -0.17393 0.00000 -0.18034 -2.29527 D3 -3.04446 0.00868 0.05249 0.00000 0.05890 -2.98556 D4 0.08002 0.00669 0.02820 0.00000 0.03461 0.11463 D5 3.04519 -0.00867 -0.05250 0.00000 -0.05890 2.98630 D6 -0.07929 -0.00669 -0.02821 0.00000 -0.03460 -0.11389 D7 -1.04235 0.01979 0.14957 0.00000 0.15597 -0.88638 D8 2.11636 0.02178 0.17387 0.00000 0.18026 2.29662 Item Value Threshold Converged? Maximum Force 0.036506 0.000450 NO RMS Force 0.017500 0.000300 NO Maximum Displacement 0.123529 0.001800 NO RMS Displacement 0.058988 0.001200 NO Predicted change in Energy=-2.521226D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085836 0.113284 0.004541 2 6 0 0.085772 0.113249 2.498145 3 1 0 0.637774 -0.028543 3.420361 4 1 0 -0.701909 0.845326 -0.124378 5 1 0 0.637931 -0.029190 -0.917538 6 1 0 -0.702816 0.844439 2.626503 7 6 0 0.830823 0.121713 1.251432 8 1 0 1.901639 0.095782 1.251484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.493604 0.000000 3 H 3.463030 1.084110 0.000000 4 H 1.083073 2.834432 3.888904 0.000000 5 H 1.084130 3.462955 4.337900 1.785791 0.000000 6 H 2.833945 1.083044 1.785914 2.750882 3.888580 7 C 1.452520 1.452399 2.182681 2.183057 2.182754 8 H 2.202797 2.202689 2.513332 3.038630 2.513411 6 7 8 6 H 0.000000 7 C 2.182934 0.000000 8 H 3.038807 1.071130 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246803 -0.232151 -0.113065 2 6 0 1.246801 -0.232123 -0.113055 3 1 0 2.168999 0.337825 -0.115178 4 1 0 -1.375703 -1.175320 0.403524 5 1 0 -2.168901 0.337994 -0.115869 6 1 0 1.375178 -1.175892 0.402507 7 6 0 0.000061 0.488078 0.077767 8 1 0 0.000073 1.532576 0.315133 --------------------------------------------------------------------- Rotational constants (GHZ): 48.8325419 9.8351136 8.3989134 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 63.2801342814 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 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: 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) of initial guess= 1.2647 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 1343604. SCF Done: E(UHF) = -115.784756372 A.U. after 13 cycles Convg = 0.9464D-08 -V/T = 2.0035 S**2 = 1.1784 Annihilation of the first spin contaminant: S**2 before annihilation 1.1784, after 0.7769 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036851723 0.033313074 0.006981964 2 6 0.036842947 0.033324651 -0.007035894 3 1 -0.001323833 -0.004754571 -0.004829135 4 1 -0.011975673 -0.016152682 0.007261805 5 1 -0.001322706 -0.004757477 0.004840696 6 1 -0.011959470 -0.016158739 -0.007240599 7 6 -0.048288407 -0.006797944 0.000022996 8 1 0.001175419 -0.018016312 -0.000001832 ------------------------------------------------------------------- Cartesian Forces: Max 0.048288407 RMS 0.019090861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028557853 RMS 0.011827808 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.529 Quartic linear search produced a step of 1.01572. Iteration 1 RMS(Cart)= 0.05597102 RMS(Int)= 0.01262284 Iteration 2 RMS(Cart)= 0.00725544 RMS(Int)= 0.01099631 Iteration 3 RMS(Cart)= 0.00005454 RMS(Int)= 0.01099612 Iteration 4 RMS(Cart)= 0.00000120 RMS(Int)= 0.01099612 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.01099612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04671 -0.00307 -0.04359 0.00000 -0.04359 2.00312 R2 2.04871 -0.00417 -0.04145 0.00000 -0.04145 2.00726 R3 2.74487 -0.02854 -0.07049 0.00000 -0.07049 2.67438 R4 2.04867 -0.00416 -0.04140 0.00000 -0.04140 2.00727 R5 2.04666 -0.00306 -0.04352 0.00000 -0.04352 2.00314 R6 2.74464 -0.02856 -0.07071 0.00000 -0.07071 2.67393 R7 2.02414 0.00161 0.00127 0.00000 0.00127 2.02542 A1 1.93690 0.00531 0.02664 0.00000 0.00366 1.94055 A2 2.06156 0.00748 0.08316 0.00000 0.06255 2.12411 A3 2.05974 0.00065 0.08027 0.00000 0.05965 2.11938 A4 1.93716 0.00529 0.02663 0.00000 0.00369 1.94085 A5 2.05982 0.00066 0.08020 0.00000 0.05960 2.11942 A6 2.06157 0.00748 0.08296 0.00000 0.06238 2.12395 A7 2.06431 0.01220 0.07186 0.00000 0.07171 2.13602 A8 2.10906 -0.00612 -0.03622 0.00000 -0.03638 2.07268 A9 2.10906 -0.00612 -0.03626 0.00000 -0.03642 2.07264 D1 0.88773 -0.01694 -0.15849 0.00000 -0.16282 0.72490 D2 -2.29527 -0.01818 -0.18317 0.00000 -0.18750 -2.48277 D3 -2.98556 0.00389 0.05983 0.00000 0.06415 -2.92140 D4 0.11463 0.00266 0.03515 0.00000 0.03948 0.15411 D5 2.98630 -0.00389 -0.05982 0.00000 -0.06414 2.92216 D6 -0.11389 -0.00266 -0.03515 0.00000 -0.03946 -0.15335 D7 -0.88638 0.01694 0.15842 0.00000 0.16274 -0.72364 D8 2.29662 0.01817 0.18310 0.00000 0.18741 2.48403 Item Value Threshold Converged? Maximum Force 0.028558 0.000450 NO RMS Force 0.011828 0.000300 NO Maximum Displacement 0.116946 0.001800 NO RMS Displacement 0.056449 0.001200 NO Predicted change in Energy=-1.502887D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127547 0.175169 0.011351 2 6 0 0.127468 0.175110 2.491296 3 1 0 0.628117 -0.040416 3.402981 4 1 0 -0.710244 0.803819 -0.151498 5 1 0 0.628217 -0.040986 -0.900169 6 1 0 -0.711036 0.802986 2.653528 7 6 0 0.808957 0.150512 1.251480 8 1 0 1.876024 0.049865 1.251580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.479945 0.000000 3 H 3.435142 1.062201 0.000000 4 H 1.060007 2.842780 3.890793 0.000000 5 H 1.062197 3.435037 4.303150 1.750909 0.000000 6 H 2.842265 1.060017 1.751096 2.805026 3.890327 7 C 1.415220 1.414983 2.167513 2.168670 2.167702 8 H 2.147334 2.147098 2.488764 3.037410 2.489036 6 7 8 6 H 0.000000 7 C 2.168372 0.000000 8 H 3.037355 1.071803 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240001 -0.209851 -0.083089 2 6 0 1.239944 -0.209897 -0.083092 3 1 0 2.151628 0.330143 -0.156982 4 1 0 -1.402857 -1.185155 0.298846 5 1 0 -2.151522 0.330366 -0.157636 6 1 0 1.402170 -1.185680 0.297917 7 6 0 0.000119 0.453379 0.075259 8 1 0 0.000207 1.508543 0.263387 --------------------------------------------------------------------- Rotational constants (GHZ): 53.7961112 9.9676403 8.5533322 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 64.3970328506 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 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: 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) of initial guess= 1.1535 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 1343604. SCF Done: E(UHF) = -115.799594679 A.U. after 13 cycles Convg = 0.5791D-08 -V/T = 2.0017 S**2 = 1.0775 Annihilation of the first spin contaminant: S**2 before annihilation 1.0775, after 0.7662 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020197929 0.021270660 0.007295422 2 6 0.020154588 0.021306768 -0.007275144 3 1 0.011130531 -0.005008661 0.005307559 4 1 -0.021944276 -0.004390276 0.007784697 5 1 0.011151333 -0.005027271 -0.005302232 6 1 -0.021924428 -0.004428849 -0.007758973 7 6 -0.019810235 -0.006652224 -0.000041563 8 1 0.001044558 -0.017070148 -0.000009767 ------------------------------------------------------------------- Cartesian Forces: Max 0.021944276 RMS 0.012962644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014465577 RMS 0.009238046 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Eigenvalues --- 0.00545 0.00566 0.00579 0.01360 0.02466 Eigenvalues --- 0.15912 0.15980 0.16000 0.16000 0.16037 Eigenvalues --- 0.19116 0.28741 0.30839 0.31389 0.31437 Eigenvalues --- 0.31473 0.34209 0.373001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.68044104D-02. Quartic linear search produced a step of 0.81585. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.06034274 RMS(Int)= 0.05338514 Iteration 2 RMS(Cart)= 0.03282104 RMS(Int)= 0.01016670 Iteration 3 RMS(Cart)= 0.00178380 RMS(Int)= 0.01005135 Iteration 4 RMS(Cart)= 0.00000801 RMS(Int)= 0.01005135 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.01005135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00312 0.01354 -0.03556 0.04596 0.01039 2.01352 R2 2.00726 0.01083 -0.03381 0.03929 0.00548 2.01274 R3 2.67438 -0.01289 -0.05751 0.00192 -0.05559 2.61879 R4 2.00727 0.01082 -0.03378 0.03924 0.00547 2.01273 R5 2.00314 0.01353 -0.03550 0.04589 0.01039 2.01353 R6 2.67393 -0.01282 -0.05769 0.00215 -0.05554 2.61839 R7 2.02542 0.00264 0.00104 0.00445 0.00549 2.03091 A1 1.94055 0.01003 0.00298 0.06281 0.04554 1.98610 A2 2.12411 0.00087 0.05103 0.00083 0.03197 2.15608 A3 2.11938 -0.00619 0.04866 -0.02299 0.00576 2.12514 A4 1.94085 0.00999 0.00301 0.06266 0.04542 1.98626 A5 2.11942 -0.00618 0.04863 -0.02292 0.00579 2.12521 A6 2.12395 0.00090 0.05089 0.00101 0.03200 2.15595 A7 2.13602 0.00268 0.05850 -0.01834 0.04008 2.17610 A8 2.07268 -0.00136 -0.02968 0.00929 -0.02047 2.05221 A9 2.07264 -0.00134 -0.02971 0.00938 -0.02041 2.05224 D1 0.72490 -0.01417 -0.13284 -0.19097 -0.32539 0.39952 D2 -2.48277 -0.01446 -0.15297 -0.18483 -0.33937 -2.82214 D3 -2.92140 -0.00021 0.05234 -0.07696 -0.02305 -2.94445 D4 0.15411 -0.00051 0.03221 -0.07082 -0.03703 0.11708 D5 2.92216 0.00021 -0.05232 0.07684 0.02295 2.94511 D6 -0.15335 0.00050 -0.03220 0.07070 0.03693 -0.11642 D7 -0.72364 0.01417 0.13277 0.19114 0.32549 -0.39815 D8 2.48403 0.01447 0.15290 0.18500 0.33947 2.82350 Item Value Threshold Converged? Maximum Force 0.014466 0.000450 NO RMS Force 0.009238 0.000300 NO Maximum Displacement 0.245154 0.001800 NO RMS Displacement 0.090268 0.001200 NO Predicted change in Energy=-1.862716D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167222 0.254095 0.023968 2 6 0 0.167097 0.254122 2.478658 3 1 0 0.660680 0.000002 3.387626 4 1 0 -0.767215 0.746106 -0.117657 5 1 0 0.660841 -0.000635 -0.884811 6 1 0 -0.767957 0.745130 2.619749 7 6 0 0.803061 0.157105 1.251466 8 1 0 1.851320 -0.079865 1.251551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.454690 0.000000 3 H 3.409143 1.065093 0.000000 4 H 1.065507 2.802827 3.857793 0.000000 5 H 1.065095 3.409049 4.272438 1.784794 0.000000 6 H 2.802455 1.065514 1.784896 2.737406 3.857405 7 C 1.385802 1.385592 2.146657 2.164991 2.146809 8 H 2.110610 2.110438 2.446798 3.068173 2.446950 6 7 8 6 H 0.000000 7 C 2.164733 0.000000 8 H 3.068093 1.074710 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227373 -0.197290 -0.041691 2 6 0 1.227317 -0.197339 -0.041664 3 1 0 2.136269 0.349667 -0.136607 4 1 0 -1.368968 -1.236080 0.148496 5 1 0 -2.136169 0.349875 -0.137235 6 1 0 1.368438 -1.236409 0.147386 7 6 0 0.000102 0.438508 0.055840 8 1 0 0.000152 1.509674 0.143054 --------------------------------------------------------------------- Rotational constants (GHZ): 55.8723076 10.2508037 8.7136602 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 65.1231715081 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 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: 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) of initial guess= 1.0552 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 1343604. SCF Done: E(UHF) = -115.815944117 A.U. after 14 cycles Convg = 0.9856D-08 -V/T = 2.0014 S**2 = 0.9896 Annihilation of the first spin contaminant: S**2 before annihilation 0.9896, after 0.7597 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004388120 0.012914203 -0.006759025 2 6 0.004322294 0.012925597 0.006803541 3 1 0.007594359 -0.001125831 0.003695356 4 1 -0.011180948 -0.003620621 0.006354194 5 1 0.007606080 -0.001133678 -0.003690759 6 1 -0.011156313 -0.003622707 -0.006332264 7 6 -0.000497822 -0.007078308 -0.000066366 8 1 -0.001075769 -0.009258654 -0.000004677 ------------------------------------------------------------------- Cartesian Forces: Max 0.012925597 RMS 0.006777822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008079339 RMS 0.005129860 Search for a local minimum. Step number 5 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 8.78D-01 RLast= 6.79D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00566 0.00574 0.00692 0.00784 0.02224 Eigenvalues --- 0.15973 0.16000 0.16000 0.16016 0.16468 Eigenvalues --- 0.16990 0.28047 0.30839 0.31389 0.31438 Eigenvalues --- 0.31473 0.35594 0.373721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.18139985D-03. Quartic linear search produced a step of 0.73897. Iteration 1 RMS(Cart)= 0.10119118 RMS(Int)= 0.08094515 Iteration 2 RMS(Cart)= 0.05093034 RMS(Int)= 0.01005297 Iteration 3 RMS(Cart)= 0.00652516 RMS(Int)= 0.00610852 Iteration 4 RMS(Cart)= 0.00007201 RMS(Int)= 0.00610817 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00610817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01352 0.00729 0.00768 0.00319 0.01087 2.02438 R2 2.01274 0.00695 0.00405 0.00936 0.01341 2.02615 R3 2.61879 0.00383 -0.04108 0.06777 0.02669 2.64548 R4 2.01273 0.00694 0.00404 0.00938 0.01342 2.02615 R5 2.01353 0.00728 0.00768 0.00318 0.01086 2.02439 R6 2.61839 0.00391 -0.04104 0.06807 0.02702 2.64541 R7 2.03091 0.00099 0.00406 -0.00310 0.00095 2.03186 A1 1.98610 0.00730 0.03365 0.02586 0.04743 2.03353 A2 2.15608 -0.00437 0.02363 -0.04690 -0.03536 2.12072 A3 2.12514 -0.00219 0.00426 0.01100 0.00318 2.12832 A4 1.98626 0.00728 0.03356 0.02576 0.04729 2.03355 A5 2.12521 -0.00219 0.00428 0.01089 0.00314 2.12835 A6 2.15595 -0.00436 0.02365 -0.04694 -0.03532 2.12063 A7 2.17610 -0.00059 0.02962 -0.02976 -0.00290 2.17320 A8 2.05221 0.00033 -0.01513 0.01986 0.00197 2.05418 A9 2.05224 0.00034 -0.01508 0.01985 0.00201 2.05424 D1 0.39952 -0.00808 -0.24045 -0.20074 -0.44135 -0.04183 D2 -2.82214 -0.00693 -0.25078 -0.04877 -0.29978 -3.12191 D3 -2.94445 -0.00260 -0.01703 -0.26107 -0.27788 3.06086 D4 0.11708 -0.00144 -0.02736 -0.10910 -0.13631 -0.01923 D5 2.94511 0.00259 0.01696 0.26078 0.27751 -3.06057 D6 -0.11642 0.00144 0.02729 0.10881 0.13594 0.01952 D7 -0.39815 0.00806 0.24053 0.19856 0.43925 0.04109 D8 2.82350 0.00691 0.25086 0.04659 0.29768 3.12118 Item Value Threshold Converged? Maximum Force 0.008079 0.000450 NO RMS Force 0.005130 0.000300 NO Maximum Displacement 0.371123 0.001800 NO RMS Displacement 0.149204 0.001200 NO Predicted change in Energy=-9.690369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187976 0.305192 0.012321 2 6 0 0.187638 0.305025 2.490302 3 1 0 0.715247 0.174984 3.414594 4 1 0 -0.819149 0.663339 -0.058537 5 1 0 0.715797 0.175006 -0.911829 6 1 0 -0.819295 0.663795 2.560809 7 6 0 0.793602 0.064974 1.251399 8 1 0 1.813235 -0.276255 1.251490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.477981 0.000000 3 H 3.445348 1.072192 0.000000 4 H 1.071258 2.763801 3.828250 0.000000 5 H 1.072192 3.445338 4.326422 1.822809 0.000000 6 H 2.763690 1.071261 1.822828 2.619347 3.828137 7 C 1.399929 1.399892 2.167407 2.162161 2.167421 8 H 2.124872 2.124878 2.467430 3.086819 2.467378 6 7 8 6 H 0.000000 7 C 2.162077 0.000000 8 H 3.086782 1.075215 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238991 -0.199020 0.000679 2 6 0 1.238989 -0.199028 0.000564 3 1 0 2.163222 0.341514 0.057171 4 1 0 -1.309741 -1.267929 -0.003863 5 1 0 -2.163201 0.341581 0.057106 6 1 0 1.309606 -1.267953 -0.003317 7 6 0 0.000021 0.452306 -0.019892 8 1 0 0.000000 1.527238 0.004801 --------------------------------------------------------------------- Rotational constants (GHZ): 54.6916092 10.1598755 8.5713214 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 64.6569227561 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 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: 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) of initial guess= 0.9892 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 1343604. SCF Done: E(UHF) = -115.822480014 A.U. after 14 cycles Convg = 0.5394D-08 -V/T = 2.0025 S**2 = 0.9874 Annihilation of the first spin contaminant: S**2 before annihilation 0.9874, after 0.7599 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003716819 -0.001522635 0.007901994 2 6 0.003718509 -0.001474427 -0.007893107 3 1 0.001386722 -0.002011296 -0.000950330 4 1 -0.002186979 0.000514593 0.001571551 5 1 0.001391381 -0.001999765 0.000951007 6 1 -0.002191458 0.000493512 -0.001562957 7 6 -0.005600809 0.006934437 -0.000020568 8 1 -0.000234185 -0.000934417 0.000002411 ------------------------------------------------------------------- Cartesian Forces: Max 0.007901994 RMS 0.003329027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011006648 RMS 0.003482222 Search for a local minimum. Step number 6 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 6.74D-01 RLast= 8.76D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00566 0.00571 0.00586 0.01124 0.02039 Eigenvalues --- 0.15155 0.15984 0.16000 0.16000 0.16443 Eigenvalues --- 0.17317 0.30673 0.30839 0.31389 0.31473 Eigenvalues --- 0.31551 0.34371 0.373061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.75750218D-03. Quartic linear search produced a step of -0.09565. Iteration 1 RMS(Cart)= 0.05607229 RMS(Int)= 0.00347944 Iteration 2 RMS(Cart)= 0.00423875 RMS(Int)= 0.00148296 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00148296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00148296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02438 0.00212 -0.00104 0.01193 0.01089 2.03527 R2 2.02615 0.00011 -0.00128 0.00656 0.00528 2.03143 R3 2.64548 -0.01101 -0.00255 -0.02520 -0.02775 2.61773 R4 2.02615 0.00011 -0.00128 0.00656 0.00527 2.03142 R5 2.02439 0.00212 -0.00104 0.01192 0.01088 2.03527 R6 2.64541 -0.01098 -0.00258 -0.02501 -0.02760 2.61782 R7 2.03186 0.00007 -0.00009 0.00105 0.00096 2.03282 A1 2.03353 0.00264 -0.00454 0.03251 0.02717 2.06070 A2 2.12072 -0.00084 0.00338 -0.01828 -0.01570 2.10502 A3 2.12832 -0.00176 -0.00030 -0.01089 -0.01200 2.11632 A4 2.03355 0.00264 -0.00452 0.03249 0.02709 2.06064 A5 2.12835 -0.00177 -0.00030 -0.01085 -0.01204 2.11632 A6 2.12063 -0.00083 0.00338 -0.01812 -0.01563 2.10500 A7 2.17320 -0.00188 0.00028 -0.00419 -0.00792 2.16528 A8 2.05418 0.00099 -0.00019 0.00623 0.00202 2.05620 A9 2.05424 0.00098 -0.00019 0.00622 0.00201 2.05625 D1 -0.04183 0.00081 0.04222 0.02320 0.06534 0.02352 D2 -3.12191 -0.00109 0.02867 -0.13972 -0.11094 3.05033 D3 3.06086 0.00215 0.02658 0.13012 0.15658 -3.06574 D4 -0.01923 0.00026 0.01304 -0.03281 -0.01970 -0.03892 D5 -3.06057 -0.00216 -0.02655 -0.13160 -0.15803 3.06459 D6 0.01952 -0.00027 -0.01300 0.03133 0.01825 0.03777 D7 0.04109 -0.00079 -0.04202 -0.02193 -0.06387 -0.02277 D8 3.12118 0.00111 -0.02847 0.14101 0.11242 -3.04959 Item Value Threshold Converged? Maximum Force 0.011007 0.000450 NO RMS Force 0.003482 0.000300 NO Maximum Displacement 0.150070 0.001800 NO RMS Displacement 0.057516 0.001200 NO Predicted change in Energy=-1.020548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197143 0.331237 0.027848 2 6 0 0.197004 0.331769 2.474778 3 1 0 0.701017 0.106548 3.397184 4 1 0 -0.826651 0.661894 -0.021993 5 1 0 0.701615 0.106613 -0.894455 6 1 0 -0.827006 0.661792 2.524350 7 6 0 0.819234 0.144388 1.251364 8 1 0 1.812694 -0.268181 1.251473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.446930 0.000000 3 H 3.414205 1.074982 0.000000 4 H 1.077020 2.718587 3.785888 0.000000 5 H 1.074984 3.414244 4.291639 1.845298 0.000000 6 H 2.718578 1.077018 1.845261 2.546343 3.785912 7 C 1.385243 1.385289 2.149408 2.144338 2.149372 8 H 2.113425 2.113497 2.445470 3.074556 2.445399 6 7 8 6 H 0.000000 7 C 2.144366 0.000000 8 H 3.074586 1.075721 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223451 0.198553 -0.001708 2 6 0 1.223479 0.198533 -0.001962 3 1 0 2.145807 -0.351293 0.048899 4 1 0 -1.273152 1.274293 0.015197 5 1 0 -2.145832 -0.351272 0.048284 6 1 0 1.273191 1.274259 0.015621 7 6 0 -0.000020 -0.450726 -0.025198 8 1 0 -0.000058 -1.524141 0.045209 --------------------------------------------------------------------- Rotational constants (GHZ): 54.5848910 10.4229561 8.7560080 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 65.1217657737 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 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: 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) of initial guess= 1.2172 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 1343604. SCF Done: E(UHF) = -115.822418526 A.U. after 15 cycles Convg = 0.6359D-08 -V/T = 2.0020 S**2 = 0.9726 Annihilation of the first spin contaminant: S**2 before annihilation 0.9726, after 0.7589 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001976483 0.000376674 -0.003498547 2 6 -0.001994929 0.000284829 0.003476763 3 1 -0.001519483 0.001665927 -0.001291109 4 1 0.002631056 0.000586159 -0.001346614 5 1 -0.001536994 0.001633996 0.001293015 6 1 0.002636551 0.000616208 0.001344226 7 6 -0.000031319 -0.009329930 0.000017886 8 1 0.001791600 0.004166137 0.000004381 ------------------------------------------------------------------- Cartesian Forces: Max 0.009329930 RMS 0.002674923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003883986 RMS 0.002009147 Search for a local minimum. Step number 7 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 6 Trust test=-6.03D-02 RLast= 2.96D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00566 0.00576 0.00679 0.01768 0.02486 Eigenvalues --- 0.15313 0.15943 0.16000 0.16000 0.16521 Eigenvalues --- 0.17060 0.27837 0.30839 0.31389 0.31421 Eigenvalues --- 0.31473 0.35760 0.373161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.27267025D-04. Quartic linear search produced a step of -0.51065. Iteration 1 RMS(Cart)= 0.03165683 RMS(Int)= 0.00205385 Iteration 2 RMS(Cart)= 0.00257153 RMS(Int)= 0.00086611 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00086611 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03527 -0.00226 -0.00556 0.00198 -0.00358 2.03169 R2 2.03143 -0.00217 -0.00269 -0.00268 -0.00538 2.02605 R3 2.61773 0.00388 0.01417 -0.02290 -0.00873 2.60900 R4 2.03142 -0.00217 -0.00269 -0.00268 -0.00537 2.02605 R5 2.03527 -0.00226 -0.00555 0.00198 -0.00358 2.03169 R6 2.61782 0.00386 0.01409 -0.02288 -0.00879 2.60902 R7 2.03282 0.00006 -0.00049 0.00073 0.00025 2.03306 A1 2.06070 -0.00165 -0.01388 0.00797 -0.00541 2.05529 A2 2.10502 0.00127 0.00802 -0.00088 0.00763 2.11266 A3 2.11632 0.00048 0.00613 -0.00801 -0.00138 2.11495 A4 2.06064 -0.00165 -0.01383 0.00795 -0.00536 2.05527 A5 2.11632 0.00048 0.00615 -0.00802 -0.00135 2.11496 A6 2.10500 0.00127 0.00798 -0.00082 0.00767 2.11268 A7 2.16528 0.00102 0.00405 0.00206 0.00376 2.16904 A8 2.05620 -0.00032 -0.00103 0.00333 -0.00004 2.05616 A9 2.05625 -0.00034 -0.00102 0.00329 -0.00008 2.05617 D1 0.02352 -0.00061 -0.03337 -0.02017 -0.05351 -0.03000 D2 3.05033 0.00310 0.05665 0.07093 0.12755 -3.10530 D3 -3.06574 -0.00271 -0.07996 0.00064 -0.07928 3.13816 D4 -0.03892 0.00100 0.01006 0.09174 0.10178 0.06285 D5 3.06459 0.00274 0.08070 0.00061 0.08127 -3.13733 D6 0.03777 -0.00097 -0.00932 -0.09050 -0.09979 -0.06202 D7 -0.02277 0.00058 0.03261 0.01994 0.05253 0.02976 D8 -3.04959 -0.00313 -0.05741 -0.07116 -0.12853 3.10507 Item Value Threshold Converged? Maximum Force 0.003884 0.000450 NO RMS Force 0.002009 0.000300 NO Maximum Displacement 0.110047 0.001800 NO RMS Displacement 0.031447 0.001200 NO Predicted change in Energy=-7.262386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192152 0.316903 0.030712 2 6 0 0.191754 0.316676 2.471883 3 1 0 0.708106 0.123091 3.391331 4 1 0 -0.819913 0.674692 -0.029338 5 1 0 0.708545 0.122772 -0.888598 6 1 0 -0.820256 0.674660 2.531697 7 6 0 0.794544 0.086153 1.251366 8 1 0 1.820118 -0.238888 1.251496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.441171 0.000000 3 H 3.405515 1.072138 0.000000 4 H 1.075125 2.721719 3.786831 0.000000 5 H 1.072138 3.405511 4.279930 1.838240 0.000000 6 H 2.721743 1.075126 1.838230 2.561035 3.786849 7 C 1.380622 1.380636 2.142028 2.143141 2.142005 8 H 2.109382 2.109399 2.438543 3.073260 2.438524 6 7 8 6 H 0.000000 7 C 2.143167 0.000000 8 H 3.073281 1.075851 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220583 0.197683 0.003880 2 6 0 -1.220588 0.197676 0.003726 3 1 0 -2.139968 -0.353819 -0.004857 4 1 0 1.280499 1.271132 0.000460 5 1 0 2.139962 -0.353804 -0.005350 6 1 0 -1.280536 1.271124 0.000518 7 6 0 0.000009 -0.447376 -0.010744 8 1 0 0.000016 -1.522527 0.028055 --------------------------------------------------------------------- Rotational constants (GHZ): 55.0209983 10.4646359 8.7931217 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 65.2805381852 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 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: 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) of initial guess= 1.1085 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 1343604. SCF Done: E(UHF) = -115.822750228 A.U. after 15 cycles Convg = 0.4852D-08 -V/T = 2.0017 S**2 = 0.9669 Annihilation of the first spin contaminant: S**2 before annihilation 0.9669, after 0.7584 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003800529 -0.000975372 -0.006246029 2 6 -0.003778960 -0.000926576 0.006238503 3 1 -0.000486930 0.000863190 0.000609294 4 1 0.000805953 -0.000376478 -0.000588766 5 1 -0.000480401 0.000886316 -0.000611361 6 1 0.000802067 -0.000388266 0.000585755 7 6 0.007773683 0.003643451 0.000011757 8 1 -0.000834883 -0.002726265 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773683 RMS 0.002852773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008021787 RMS 0.002446823 Search for a local minimum. Step number 8 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 6 8 Trust test= 3.72D-01 RLast= 1.74D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00566 0.00568 0.01017 0.01833 0.03290 Eigenvalues --- 0.15498 0.15981 0.16000 0.16000 0.16458 Eigenvalues --- 0.17956 0.30839 0.31323 0.31389 0.31473 Eigenvalues --- 0.33289 0.37309 0.439281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.49777079D-04. Quartic linear search produced a step of -0.37640. Iteration 1 RMS(Cart)= 0.01345262 RMS(Int)= 0.00031144 Iteration 2 RMS(Cart)= 0.00031340 RMS(Int)= 0.00021913 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00021913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03169 -0.00085 -0.00275 0.00066 -0.00210 2.02960 R2 2.02605 0.00013 0.00004 -0.00018 -0.00014 2.02590 R3 2.60900 0.00802 0.01373 0.00120 0.01493 2.62393 R4 2.02605 0.00013 0.00004 -0.00018 -0.00014 2.02590 R5 2.03169 -0.00085 -0.00275 0.00065 -0.00209 2.02960 R6 2.60902 0.00801 0.01370 0.00120 0.01490 2.62392 R7 2.03306 0.00003 -0.00045 0.00013 -0.00032 2.03275 A1 2.05529 -0.00108 -0.00819 0.00223 -0.00585 2.04944 A2 2.11266 0.00021 0.00304 -0.00074 0.00241 2.11507 A3 2.11495 0.00088 0.00504 -0.00142 0.00373 2.11868 A4 2.05527 -0.00108 -0.00818 0.00221 -0.00584 2.04944 A5 2.11496 0.00088 0.00504 -0.00144 0.00372 2.11868 A6 2.11268 0.00021 0.00299 -0.00073 0.00239 2.11507 A7 2.16904 0.00084 0.00157 -0.00055 0.00042 2.16946 A8 2.05616 -0.00037 -0.00075 0.00204 0.00070 2.05686 A9 2.05617 -0.00037 -0.00072 0.00202 0.00069 2.05686 D1 -0.03000 0.00089 -0.00445 0.03706 0.03261 0.00261 D2 -3.10530 -0.00103 -0.00625 -0.02701 -0.03326 -3.13857 D3 3.13816 0.00038 -0.02910 0.03375 0.00465 -3.14037 D4 0.06285 -0.00155 -0.03089 -0.03033 -0.06122 0.00163 D5 -3.13733 -0.00040 0.02889 -0.03430 -0.00541 3.14045 D6 -0.06202 0.00152 0.03069 0.02978 0.06047 -0.00155 D7 0.02976 -0.00088 0.00427 -0.03636 -0.03210 -0.00234 D8 3.10507 0.00105 0.00607 0.02771 0.03378 3.13884 Item Value Threshold Converged? Maximum Force 0.008022 0.000450 NO RMS Force 0.002447 0.000300 NO Maximum Displacement 0.031290 0.001800 NO RMS Displacement 0.013311 0.001200 NO Predicted change in Energy=-2.970838D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190564 0.313868 0.023599 2 6 0 0.190285 0.313949 2.478999 3 1 0 0.707324 0.131840 3.400315 4 1 0 -0.820616 0.670388 -0.039011 5 1 0 0.707797 0.131630 -0.897583 6 1 0 -0.820994 0.670236 2.541350 7 6 0 0.802644 0.099594 1.251377 8 1 0 1.818046 -0.255446 1.251504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.455400 0.000000 3 H 3.420875 1.072062 0.000000 4 H 1.074016 2.736666 3.801789 0.000000 5 H 1.072062 3.420872 4.297898 1.833972 0.000000 6 H 2.736662 1.074017 1.833970 2.580361 3.801784 7 C 1.388523 1.388519 2.151292 2.150787 2.151291 8 H 2.116735 2.116733 2.449711 3.079795 2.449705 6 7 8 6 H 0.000000 7 C 2.150782 0.000000 8 H 3.079792 1.075683 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227701 0.198626 -0.000285 2 6 0 -1.227699 0.198626 -0.000272 3 1 0 -2.148951 -0.349655 -0.000876 4 1 0 1.290183 1.270822 0.001265 5 1 0 2.148947 -0.349663 -0.000971 6 1 0 -1.290178 1.270823 0.001028 7 6 0 -0.000002 -0.450022 0.000236 8 1 0 -0.000001 -1.525704 0.001480 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7992288 10.3482057 8.7044697 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 65.0260662871 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 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: 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) of initial guess= 0.9690 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 1343604. SCF Done: E(UHF) = -115.823039417 A.U. after 12 cycles Convg = 0.3203D-08 -V/T = 2.0020 S**2 = 0.9746 Annihilation of the first spin contaminant: S**2 before annihilation 0.9746, after 0.7590 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006873 0.000101454 -0.000005908 2 6 -0.000011612 0.000095321 0.000007935 3 1 0.000086005 -0.000009384 0.000149482 4 1 0.000022931 -0.000085142 0.000114428 5 1 0.000085619 -0.000008863 -0.000149838 6 1 0.000025821 -0.000078066 -0.000114379 7 6 -0.000082041 0.000057847 -0.000001752 8 1 -0.000119850 -0.000073168 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149838 RMS 0.000079020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000171565 RMS 0.000081923 Search for a local minimum. Step number 9 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 6 8 9 Trust test= 9.73D-01 RLast= 1.11D-01 DXMaxT set to 3.34D-01 Eigenvalues --- 0.00566 0.00566 0.01066 0.01956 0.03193 Eigenvalues --- 0.15486 0.16000 0.16000 0.16000 0.16521 Eigenvalues --- 0.17946 0.30839 0.31388 0.31400 0.31473 Eigenvalues --- 0.33341 0.37313 0.440401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.63719224D-06. Quartic linear search produced a step of 0.00683. Iteration 1 RMS(Cart)= 0.00140922 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02960 -0.00006 -0.00001 -0.00023 -0.00024 2.02936 R2 2.02590 0.00017 0.00000 0.00049 0.00049 2.02640 R3 2.62393 -0.00001 0.00010 -0.00020 -0.00010 2.62383 R4 2.02590 0.00017 0.00000 0.00049 0.00049 2.02640 R5 2.02960 -0.00006 -0.00001 -0.00023 -0.00024 2.02936 R6 2.62392 0.00000 0.00010 -0.00019 -0.00009 2.62383 R7 2.03275 -0.00009 0.00000 -0.00024 -0.00024 2.03250 A1 2.04944 0.00007 -0.00004 0.00057 0.00053 2.04997 A2 2.11507 -0.00015 0.00002 -0.00111 -0.00110 2.11397 A3 2.11868 0.00008 0.00003 0.00054 0.00057 2.11924 A4 2.04944 0.00007 -0.00004 0.00057 0.00053 2.04997 A5 2.11868 0.00008 0.00003 0.00054 0.00056 2.11925 A6 2.11507 -0.00015 0.00002 -0.00111 -0.00109 2.11397 A7 2.16946 0.00002 0.00000 0.00015 0.00015 2.16961 A8 2.05686 -0.00001 0.00000 -0.00008 -0.00007 2.05679 A9 2.05686 -0.00001 0.00000 -0.00008 -0.00007 2.05679 D1 0.00261 -0.00005 0.00022 -0.00383 -0.00361 -0.00099 D2 -3.13857 -0.00007 -0.00023 -0.00387 -0.00410 3.14052 D3 -3.14037 -0.00001 0.00003 -0.00160 -0.00156 3.14125 D4 0.00163 -0.00003 -0.00042 -0.00163 -0.00205 -0.00042 D5 3.14045 0.00001 -0.00004 0.00158 0.00154 -3.14119 D6 -0.00155 0.00003 0.00041 0.00162 0.00203 0.00048 D7 -0.00234 0.00005 -0.00022 0.00265 0.00243 0.00009 D8 3.13884 0.00007 0.00023 0.00269 0.00292 -3.14142 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003347 0.001800 NO RMS Displacement 0.001409 0.001200 NO Predicted change in Energy=-8.293270D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190900 0.314493 0.023594 2 6 0 0.190547 0.314373 2.479004 3 1 0 0.707512 0.133009 3.400812 4 1 0 -0.820895 0.669073 -0.037912 5 1 0 0.708114 0.133170 -0.898082 6 1 0 -0.820991 0.669730 2.540254 7 6 0 0.802580 0.099428 1.251376 8 1 0 1.817282 -0.257217 1.251503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.455409 0.000000 3 H 3.421318 1.072322 0.000000 4 H 1.073889 2.735634 3.801080 0.000000 5 H 1.072322 3.421318 4.298893 1.834380 0.000000 6 H 2.735634 1.073890 1.834379 2.578167 3.801080 7 C 1.388472 1.388472 2.151799 2.149984 2.151797 8 H 2.116538 2.116540 2.450182 3.079055 2.450178 6 7 8 6 H 0.000000 7 C 2.149984 0.000000 8 H 3.079057 1.075554 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227705 0.198563 -0.000101 2 6 0 1.227705 0.198563 -0.000007 3 1 0 2.149447 -0.349403 -0.000235 4 1 0 -1.289083 1.270697 0.000611 5 1 0 -2.149446 -0.349403 -0.000350 6 1 0 1.289084 1.270697 -0.000119 7 6 0 0.000000 -0.449970 0.000067 8 1 0 -0.000002 -1.525524 0.000342 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8154648 10.3484431 8.7050447 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 65.0280108020 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 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: 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) of initial guess= 1.1120 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 1343604. SCF Done: E(UHF) = -115.823040047 A.U. after 16 cycles Convg = 0.2431D-08 -V/T = 2.0020 S**2 = 0.9746 Annihilation of the first spin contaminant: S**2 before annihilation 0.9746, after 0.7590 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007253 -0.000035740 -0.000056511 2 6 0.000006064 0.000002537 0.000056448 3 1 -0.000017911 -0.000005249 -0.000047848 4 1 -0.000041279 0.000043888 -0.000011391 5 1 -0.000015826 0.000001408 0.000047745 6 1 -0.000050064 0.000018393 0.000011204 7 6 0.000097669 -0.000041776 0.000000147 8 1 0.000028599 0.000016538 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097669 RMS 0.000036531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055887 RMS 0.000031108 Search for a local minimum. Step number 10 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 6 8 9 10 Trust test= 7.60D-01 RLast= 7.86D-03 DXMaxT set to 3.34D-01 Eigenvalues --- 0.00565 0.00573 0.01155 0.02056 0.03191 Eigenvalues --- 0.14952 0.16000 0.16000 0.16000 0.16502 Eigenvalues --- 0.18721 0.30839 0.31389 0.31473 0.33084 Eigenvalues --- 0.33773 0.37546 0.443461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.11663675D-07. Quartic linear search produced a step of -0.19468. Iteration 1 RMS(Cart)= 0.00073554 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02936 0.00005 0.00005 0.00012 0.00017 2.02952 R2 2.02640 -0.00005 -0.00010 0.00005 -0.00005 2.02635 R3 2.62383 0.00005 0.00002 0.00019 0.00021 2.62404 R4 2.02640 -0.00005 -0.00010 0.00005 -0.00005 2.02635 R5 2.02936 0.00005 0.00005 0.00012 0.00017 2.02952 R6 2.62383 0.00005 0.00002 0.00019 0.00021 2.62404 R7 2.03250 0.00002 0.00005 -0.00002 0.00003 2.03253 A1 2.04997 0.00000 -0.00010 0.00017 0.00007 2.05004 A2 2.11397 0.00002 0.00021 -0.00019 0.00002 2.11400 A3 2.11924 -0.00002 -0.00011 0.00002 -0.00009 2.11915 A4 2.04997 0.00000 -0.00010 0.00018 0.00007 2.05004 A5 2.11925 -0.00002 -0.00011 0.00001 -0.00010 2.11915 A6 2.11397 0.00002 0.00021 -0.00019 0.00002 2.11400 A7 2.16961 -0.00006 -0.00003 -0.00027 -0.00030 2.16931 A8 2.05679 0.00003 0.00001 0.00014 0.00015 2.05694 A9 2.05679 0.00003 0.00001 0.00014 0.00015 2.05694 D1 -0.00099 0.00002 0.00070 0.00115 0.00185 0.00085 D2 3.14052 0.00003 0.00080 0.00122 0.00202 -3.14065 D3 3.14125 0.00000 0.00030 -0.00011 0.00019 3.14144 D4 -0.00042 0.00001 0.00040 -0.00004 0.00036 -0.00006 D5 -3.14119 -0.00001 -0.00030 -0.00076 -0.00106 3.14093 D6 0.00048 -0.00001 -0.00040 -0.00083 -0.00123 -0.00075 D7 0.00009 0.00000 -0.00047 0.00188 0.00141 0.00150 D8 -3.14142 0.00000 -0.00057 0.00181 0.00124 -3.14018 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002163 0.001800 NO RMS Displacement 0.000736 0.001200 YES Predicted change in Energy=-9.503865D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190753 0.314137 0.023594 2 6 0 0.190691 0.314845 2.479004 3 1 0 0.707403 0.132957 3.400821 4 1 0 -0.820617 0.670217 -0.037780 5 1 0 0.707758 0.132417 -0.898093 6 1 0 -0.821400 0.668917 2.540122 7 6 0 0.802827 0.099476 1.251376 8 1 0 1.817636 -0.256907 1.251505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.455410 0.000000 3 H 3.421318 1.072297 0.000000 4 H 1.073978 2.735551 3.800984 0.000000 5 H 1.072297 3.421319 4.298914 1.834474 0.000000 6 H 2.735551 1.073978 1.834473 2.577903 3.800983 7 C 1.388584 1.388584 2.151823 2.150173 2.151823 8 H 2.116744 2.116744 2.450342 3.079317 2.450341 6 7 8 6 H 0.000000 7 C 2.150173 0.000000 8 H 3.079317 1.075568 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227705 0.198622 0.000114 2 6 0 1.227705 0.198622 -0.000237 3 1 0 2.149457 -0.349279 0.000287 4 1 0 -1.288951 1.270852 -0.000766 5 1 0 -2.149457 -0.349279 0.000161 6 1 0 1.288951 1.270852 0.001031 7 6 0 0.000000 -0.450149 0.000001 8 1 0 0.000000 -1.525717 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7934133 10.3485621 8.7045731 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 65.0248337501 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 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: 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) of initial guess= 0.9746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 1343604. SCF Done: E(UHF) = -115.823040004 A.U. after 9 cycles Convg = 0.8954D-08 -V/T = 2.0020 S**2 = 0.9747 Annihilation of the first spin contaminant: S**2 before annihilation 0.9747, after 0.7590 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032169 0.000034456 0.000020167 2 6 -0.000014523 -0.000098638 -0.000020078 3 1 -0.000005338 0.000031264 -0.000024145 4 1 0.000007494 -0.000031936 -0.000003201 5 1 -0.000017260 -0.000002511 0.000024164 6 1 0.000032103 0.000038481 0.000003175 7 6 -0.000035949 0.000029642 -0.000000101 8 1 0.000001305 -0.000000758 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098638 RMS 0.000029742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046241 RMS 0.000022678 Search for a local minimum. Step number 11 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 6 8 9 11 10 Trust test=-4.53D-01 RLast= 3.76D-03 DXMaxT set to 1.67D-01 Eigenvalues --- 0.00557 0.00909 0.01872 0.02437 0.03180 Eigenvalues --- 0.14806 0.16000 0.16000 0.16000 0.16113 Eigenvalues --- 0.17558 0.29643 0.30839 0.31389 0.31473 Eigenvalues --- 0.34491 0.37338 0.449111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.89062386D-08. Quartic linear search produced a step of -0.59249. Iteration 1 RMS(Cart)= 0.00053744 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02952 -0.00002 -0.00010 0.00016 0.00006 2.02959 R2 2.02635 -0.00003 0.00003 -0.00015 -0.00012 2.02623 R3 2.62404 -0.00005 -0.00013 0.00013 0.00001 2.62405 R4 2.02635 -0.00003 0.00003 -0.00015 -0.00012 2.02623 R5 2.02952 -0.00002 -0.00010 0.00016 0.00006 2.02959 R6 2.62404 -0.00005 -0.00013 0.00013 0.00001 2.62405 R7 2.03253 0.00000 -0.00002 0.00005 0.00003 2.03256 A1 2.05004 0.00000 -0.00004 0.00000 -0.00004 2.05000 A2 2.11400 0.00001 -0.00001 0.00014 0.00012 2.11412 A3 2.11915 0.00000 0.00006 -0.00014 -0.00008 2.11907 A4 2.05004 0.00000 -0.00004 0.00001 -0.00004 2.05000 A5 2.11915 0.00000 0.00006 -0.00014 -0.00008 2.11907 A6 2.11400 0.00001 -0.00001 0.00014 0.00012 2.11412 A7 2.16931 0.00000 0.00018 -0.00030 -0.00012 2.16919 A8 2.05694 0.00000 -0.00009 0.00015 0.00006 2.05700 A9 2.05694 0.00000 -0.00009 0.00015 0.00006 2.05700 D1 0.00085 -0.00002 -0.00110 0.00018 -0.00091 -0.00006 D2 -3.14065 -0.00002 -0.00119 0.00026 -0.00094 -3.14159 D3 3.14144 0.00001 -0.00011 0.00109 0.00098 -3.14077 D4 -0.00006 0.00001 -0.00021 0.00116 0.00095 0.00089 D5 3.14093 0.00002 0.00063 0.00018 0.00081 -3.14144 D6 -0.00075 0.00002 0.00073 0.00011 0.00083 0.00009 D7 0.00150 -0.00004 -0.00084 -0.00114 -0.00198 -0.00047 D8 -3.14018 -0.00004 -0.00074 -0.00121 -0.00195 3.14106 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001587 0.001800 YES RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-1.312031D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.074 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0723 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3886 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0723 -DE/DX = 0.0 ! ! R5 R(2,6) 1.074 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3886 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0756 -DE/DX = 0.0 ! ! A1 A(4,1,5) 117.4586 -DE/DX = 0.0 ! ! A2 A(4,1,7) 121.1231 -DE/DX = 0.0 ! ! A3 A(5,1,7) 121.4183 -DE/DX = 0.0 ! ! A4 A(3,2,6) 117.4585 -DE/DX = 0.0 ! ! A5 A(3,2,7) 121.4183 -DE/DX = 0.0 ! ! A6 A(6,2,7) 121.123 -DE/DX = 0.0 ! ! A7 A(1,7,2) 124.2922 -DE/DX = 0.0 ! ! A8 A(1,7,8) 117.8539 -DE/DX = 0.0 ! ! A9 A(2,7,8) 117.8539 -DE/DX = 0.0 ! ! D1 D(4,1,7,2) 0.0489 -DE/DX = 0.0 ! ! D2 D(4,1,7,8) -179.946 -DE/DX = 0.0 ! ! D3 D(5,1,7,2) -180.0086 -DE/DX = 0.0 ! ! D4 D(5,1,7,8) -0.0035 -DE/DX = 0.0 ! ! D5 D(3,2,7,1) -180.0378 -DE/DX = 0.0 ! ! D6 D(3,2,7,8) -0.0429 -DE/DX = 0.0 ! ! D7 D(6,2,7,1) 0.0861 -DE/DX = 0.0 ! ! D8 D(6,2,7,8) 180.081 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190753 0.314137 0.023594 2 6 0 0.190691 0.314845 2.479004 3 1 0 0.707403 0.132957 3.400821 4 1 0 -0.820617 0.670217 -0.037780 5 1 0 0.707758 0.132417 -0.898093 6 1 0 -0.821400 0.668917 2.540122 7 6 0 0.802827 0.099476 1.251376 8 1 0 1.817636 -0.256907 1.251505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.455410 0.000000 3 H 3.421318 1.072297 0.000000 4 H 1.073978 2.735551 3.800984 0.000000 5 H 1.072297 3.421319 4.298914 1.834474 0.000000 6 H 2.735551 1.073978 1.834473 2.577903 3.800983 7 C 1.388584 1.388584 2.151823 2.150173 2.151823 8 H 2.116744 2.116744 2.450342 3.079317 2.450341 6 7 8 6 H 0.000000 7 C 2.150173 0.000000 8 H 3.079317 1.075568 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227705 0.198622 0.000114 2 6 0 1.227705 0.198622 -0.000237 3 1 0 2.149457 -0.349279 0.000287 4 1 0 -1.288951 1.270852 -0.000766 5 1 0 -2.149457 -0.349279 0.000161 6 1 0 1.288951 1.270852 0.001031 7 6 0 0.000000 -0.450149 0.000001 8 1 0 0.000000 -1.525717 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7934133 10.3485621 8.7045731 ********************************************************************** 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 -- -11.17297 -11.17270 -11.16515 -1.07192 -0.94486 Alpha occ. eigenvalues -- -0.75874 -0.65681 -0.60319 -0.53999 -0.50762 Alpha occ. eigenvalues -- -0.46075 -0.33665 Alpha virt. eigenvalues -- 0.23151 0.28172 0.30865 0.32955 0.37780 Alpha virt. eigenvalues -- 0.39115 0.53007 0.58429 0.87938 0.90297 Alpha virt. eigenvalues -- 0.94267 1.00441 1.02663 1.08342 1.12329 Alpha virt. eigenvalues -- 1.12845 1.30903 1.34488 1.38284 1.41027 Alpha virt. eigenvalues -- 1.56118 1.60754 1.73847 1.82610 2.07169 Beta occ. eigenvalues -- -11.18026 -11.15336 -11.15310 -1.05742 -0.86915 Beta occ. eigenvalues -- -0.74873 -0.64756 -0.59268 -0.52853 -0.50414 Beta occ. eigenvalues -- -0.40717 Beta virt. eigenvalues -- 0.13006 0.27089 0.28822 0.31852 0.34896 Beta virt. eigenvalues -- 0.38797 0.39226 0.53162 0.59056 0.88563 Beta virt. eigenvalues -- 0.90776 1.00469 1.03558 1.09276 1.10779 Beta virt. eigenvalues -- 1.11226 1.13331 1.31473 1.35478 1.38389 Beta virt. eigenvalues -- 1.41724 1.56676 1.61109 1.74685 1.86434 Beta virt. eigenvalues -- 2.06953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343587 -0.089411 0.002232 0.392797 0.389370 0.001490 2 C -0.089411 5.343587 0.389370 0.001490 0.002232 0.392797 3 H 0.002232 0.389370 0.463687 0.000019 -0.000043 -0.020251 4 H 0.392797 0.001490 0.000019 0.465840 -0.020251 0.001594 5 H 0.389370 0.002232 -0.000043 -0.020251 0.463686 0.000019 6 H 0.001490 0.392797 -0.020251 0.001594 0.000019 0.465840 7 C 0.386968 0.386968 -0.045910 -0.051645 -0.045910 -0.051645 8 H -0.036104 -0.036104 -0.001179 0.001808 -0.001179 0.001808 7 8 1 C 0.386968 -0.036104 2 C 0.386968 -0.036104 3 H -0.045910 -0.001179 4 H -0.051645 0.001808 5 H -0.045910 -0.001179 6 H -0.051645 0.001808 7 C 5.309733 0.398681 8 H 0.398681 0.444016 Mulliken atomic charges: 1 1 C -0.390930 2 C -0.390930 3 H 0.212075 4 H 0.208348 5 H 0.212076 6 H 0.208348 7 C -0.287239 8 H 0.228252 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.029493 2 C 0.029493 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.058986 8 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159812 -0.030209 -0.000020 -0.018447 -0.018093 0.000024 2 C -0.030209 1.159812 -0.018093 0.000024 -0.000020 -0.018447 3 H -0.000020 -0.018093 -0.074779 -0.000010 0.000005 0.002513 4 H -0.018447 0.000024 -0.000010 -0.072385 0.002513 -0.000069 5 H -0.018093 -0.000020 0.000005 0.002513 -0.074779 -0.000010 6 H 0.000024 -0.018447 0.002513 -0.000069 -0.000010 -0.072385 7 C -0.008401 -0.008401 0.002572 0.002704 0.002572 0.002704 8 H -0.004158 -0.004158 0.000210 -0.000001 0.000210 -0.000001 7 8 1 C -0.008401 -0.004158 2 C -0.008401 -0.004158 3 H 0.002572 0.000210 4 H 0.002704 -0.000001 5 H 0.002572 0.000210 6 H 0.002704 -0.000001 7 C -0.881596 0.015427 8 H 0.015427 0.050418 Mulliken atomic spin densities: 1 1 C 1.080509 2 C 1.080509 3 H -0.087603 4 H -0.085670 5 H -0.087603 6 H -0.085670 7 C -0.872420 8 H 0.057948 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 179.1781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0292 Z= 0.0008 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7682 YY= -17.6636 ZZ= -22.3680 XY= 0.0000 XZ= 0.0031 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4984 YY= 1.6030 ZZ= -3.1014 XY= 0.0000 XZ= 0.0031 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.4368 ZZZ= 0.0010 XYY= 0.0000 XXY= -0.9629 XXZ= 0.0031 XZZ= 0.0000 YZZ= -0.0199 YYZ= 0.0009 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9630 YYYY= -45.4766 ZZZZ= -23.3137 XXXY= 0.0000 XXXZ= 0.0106 YYYX= 0.0000 YYYZ= 0.0009 ZZZX= 0.0037 ZZZY= 0.0002 XXYY= -34.6790 XXZZ= -35.6075 YYZZ= -13.2330 XXYZ= -0.0002 YYXZ= 0.0051 ZZXY= 0.0000 N-N= 6.502483375014D+01 E-N=-3.990493811200D+02 KE= 1.155870993918D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18470 207.63486 74.08928 69.25953 2 C(13) 0.18470 207.63531 74.08944 69.25968 3 H(1) -0.02193 -98.04400 -34.98454 -32.70396 4 H(1) -0.02146 -95.94375 -34.23512 -32.00339 5 H(1) -0.02193 -98.04406 -34.98456 -32.70398 6 H(1) -0.02146 -95.94372 -34.23510 -32.00338 7 C(13) -0.16279 -183.00631 -65.30120 -61.04434 8 H(1) 0.01482 66.26256 23.64413 22.10281 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.367591 -0.365520 0.733111 2 Atom -0.367592 -0.365520 0.733112 3 Atom 0.032179 -0.022628 -0.009551 4 Atom -0.055478 0.067070 -0.011593 5 Atom 0.032179 -0.022628 -0.009551 6 Atom -0.055478 0.067070 -0.011593 7 Atom 0.260075 0.218597 -0.478672 8 Atom 0.042094 -0.037919 -0.004175 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.014904 0.000031 0.000576 2 Atom -0.014904 -0.000265 -0.000601 3 Atom -0.063090 0.000036 -0.000053 4 Atom -0.003666 0.000003 -0.000071 5 Atom 0.063090 -0.000009 0.000017 6 Atom 0.003666 -0.000004 0.000111 7 Atom 0.000000 -0.000104 -0.000029 8 Atom 0.000000 -0.000010 -0.000003 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3815 -51.193 -18.267 -17.076 0.7312 -0.6822 0.0003 1 C(13) Bbb -0.3516 -47.183 -16.836 -15.739 0.6822 0.7312 -0.0004 Bcc 0.7331 98.377 35.103 32.815 0.0000 0.0005 1.0000 Baa -0.3815 -51.193 -18.267 -17.076 0.7312 0.6822 0.0005 2 C(13) Bbb -0.3516 -47.183 -16.836 -15.739 -0.6822 0.7312 0.0002 Bcc 0.7331 98.377 35.103 32.815 -0.0002 -0.0005 1.0000 Baa -0.0640 -34.152 -12.186 -11.392 0.5485 0.8362 0.0005 3 H(1) Bbb -0.0096 -5.096 -1.818 -1.700 -0.0008 0.0000 1.0000 Bcc 0.0736 39.248 14.005 13.092 0.8362 -0.5485 0.0007 Baa -0.0556 -29.659 -10.583 -9.893 0.9996 0.0299 0.0000 4 H(1) Bbb -0.0116 -6.185 -2.207 -2.063 0.0000 0.0009 1.0000 Bcc 0.0672 35.844 12.790 11.956 -0.0299 0.9996 -0.0009 Baa -0.0640 -34.152 -12.186 -11.392 -0.5485 0.8362 -0.0004 5 H(1) Bbb -0.0096 -5.096 -1.818 -1.700 -0.0002 0.0003 1.0000 Bcc 0.0736 39.248 14.005 13.092 0.8362 0.5485 0.0000 Baa -0.0556 -29.659 -10.583 -9.893 0.9996 -0.0299 0.0002 6 H(1) Bbb -0.0116 -6.185 -2.207 -2.063 -0.0002 -0.0014 1.0000 Bcc 0.0672 35.844 12.790 11.956 0.0299 0.9996 0.0014 Baa -0.4787 -64.233 -22.920 -21.426 0.0001 0.0000 1.0000 7 C(13) Bbb 0.2186 29.334 10.467 9.785 0.0000 1.0000 0.0000 Bcc 0.2601 34.900 12.453 11.641 1.0000 0.0000 -0.0001 Baa -0.0379 -20.232 -7.219 -6.749 0.0000 1.0000 0.0001 8 H(1) Bbb -0.0042 -2.227 -0.795 -0.743 0.0002 -0.0001 1.0000 Bcc 0.0421 22.459 8.014 7.492 1.0000 0.0000 -0.0002 --------------------------------------------------------------------------------- Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,2,B5,1,A4,5,D3,0 C,1,B6,2,A5,3,D4,0 H,7,B7,1,A6,2,D5,0 Variables: B1=2.45541047 B2=1.07229746 B3=1.07397814 B4=1.07229747 B5=1.07397806 B6=1.38858377 B7=1.07556754 A1=149.27219694 A2=93.26918518 A3=149.2722211 A4=93.26918739 A5=27.85388195 A6=117.85387269 D1=179.97889529 D2=-0.07747983 D3=-179.9406212 D4=-0.06306775 D5=-179.99490264 1|1|UNPC-UNK|FOpt|UHF|3-21G|C3H5(2)|PCUSER|15-Feb-2010|0||# opt hf/3-2 1g geom=connectivity||Title Card Required||0,2|C,0.1907529024,0.314137 052,0.0235937511|C,0.1906905017,0.3148451021,2.4790041219|H,0.70740283 95,0.1329574061,3.4008213827|H,-0.8206170514,0.6702171763,-0.037780482 6|H,0.7077575784,0.132416821,-0.8980926287|H,-0.8213998518,0.668916538 5,2.540122188|C,0.8028273796,0.0994761224,1.2513764682|H,1.8176360217, -0.2569070229,1.2515048538||Version=IA32W-G03RevE.01|State=2-A|HF=-115 .82304|S2=0.974699|S2-1=0.|S2A=0.758977|RMSD=8.954e-009|RMSF=2.974e-00 5|Thermal=0.|Dipole=0.0107317,-0.0040856,0.0000009|PG=C01 [X(C3H5)]||@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 15 23:44:31 2010.