Entering Link 1 = C:\G03W\l1.exe PID= 4524. 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 05-Nov-2010 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\shl108\Desktop\Computational Lab 3\CB1.chk ---------------------------- # hf/3-21g geom=connectivity ---------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -0.62295 0.5082 0. H -1.69295 0.5082 0. C 0.07534 1.72323 0. H -0.45782 2.65093 0. H 1.14534 1.72323 0. C 0.07534 -0.70684 0. H 1.14533 -0.71319 0. H -0.46332 -1.63136 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622951 0.508197 0.000000 2 1 0 -1.692951 0.508197 0.000000 3 6 0 0.075344 1.723230 0.000000 4 1 0 -0.457820 2.650935 0.000000 5 1 0 1.145344 1.723230 0.000000 6 6 0 0.075344 -0.706837 0.000000 7 1 0 1.145325 -0.713194 0.000000 8 1 0 -0.463322 -1.631357 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.145501 0.000000 4 H 2.149092 2.473232 1.070000 0.000000 5 H 2.145501 3.087430 1.070000 1.852234 0.000000 6 C 1.401400 2.145501 2.430067 3.399837 2.655207 7 H 2.149092 3.089920 2.661019 3.726585 2.436424 8 H 2.145501 2.467727 3.397561 4.282296 3.720358 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.485690 0.000000 2 1 0 -0.000304 1.555690 0.000000 3 6 0 1.215232 -0.212260 0.000000 4 1 0 2.142785 0.321167 0.000000 5 1 0 1.215536 -1.282260 0.000000 6 6 0 -1.214835 -0.212950 0.000000 7 1 0 -1.220888 -1.282933 0.000000 8 1 0 -2.139509 0.325454 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 51.1617298 10.6030749 8.7828604 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted basis functions of A' symmetry. There are 6 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 64.9629288436 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= 31 6 NBsUse= 37 1.00D-06 NBFU= 31 6 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 Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 1343613. Convergence on energy, delta-E=-2.12D-05 SCF Done: E(UHF) = -115.821725816 A.U. after 7 cycles Convg = 0.1674D-03 -V/T = 2.0022 S**2 = 0.9900 Annihilation of the first spin contaminant: S**2 before annihilation 0.9900, after 0.7600 ********************************************************************** 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 -- -11.17236 -11.17208 -11.16617 -1.07006 -0.94039 Alpha occ. eigenvalues -- -0.75926 -0.65747 -0.59974 -0.53267 -0.51811 Alpha occ. eigenvalues -- -0.45841 -0.33615 Alpha virt. eigenvalues -- 0.22866 0.28365 0.30526 0.33224 0.38223 Alpha virt. eigenvalues -- 0.38911 0.52253 0.57191 0.89239 0.90444 Alpha virt. eigenvalues -- 0.94386 1.00538 1.01803 1.07558 1.12088 Alpha virt. eigenvalues -- 1.12659 1.31281 1.34869 1.38626 1.40669 Alpha virt. eigenvalues -- 1.58389 1.60254 1.74040 1.83385 2.06311 Beta occ. eigenvalues -- -11.18170 -11.15251 -11.15223 -1.05529 -0.86359 Beta occ. eigenvalues -- -0.75162 -0.64695 -0.58870 -0.52192 -0.51471 Beta occ. eigenvalues -- -0.40607 Beta virt. eigenvalues -- 0.13436 0.26477 0.29168 0.31304 0.35217 Beta virt. eigenvalues -- 0.39045 0.39274 0.52365 0.57773 0.89817 Beta virt. eigenvalues -- 0.90936 1.00660 1.02784 1.08321 1.10364 Beta virt. eigenvalues -- 1.11445 1.13177 1.31750 1.35934 1.38791 Beta virt. eigenvalues -- 1.41348 1.59015 1.60513 1.75109 1.87312 Beta virt. eigenvalues -- 2.05905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.324140 0.398888 0.381884 -0.047013 -0.052152 0.382571 2 H 0.398888 0.433211 -0.032199 -0.000873 0.001598 -0.032209 3 C 0.381884 -0.032199 5.356055 0.388512 0.394499 -0.100490 4 H -0.047013 -0.000873 0.388512 0.463952 -0.018212 0.002584 5 H -0.052152 0.001598 0.394499 -0.018212 0.460946 0.001277 6 C 0.382571 -0.032209 -0.100490 0.002584 0.001277 5.355566 7 H -0.051434 0.001577 0.001268 0.000035 0.001736 0.394351 8 H -0.047635 -0.000908 0.002628 -0.000049 0.000036 0.388583 7 8 1 C -0.051434 -0.047635 2 H 0.001577 -0.000908 3 C 0.001268 0.002628 4 H 0.000035 -0.000049 5 H 0.001736 0.000036 6 C 0.394351 0.388583 7 H 0.460104 -0.018224 8 H -0.018224 0.464762 Mulliken atomic charges: 1 1 C -0.289249 2 H 0.230915 3 C -0.392157 4 H 0.211062 5 H 0.210271 6 C -0.392235 7 H 0.210587 8 H 0.210806 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.058334 2 H 0.000000 3 C 0.029176 4 H 0.000000 5 H 0.000000 6 C 0.029158 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.902596 0.015144 -0.007066 0.003021 0.002808 -0.007057 2 H 0.015144 0.048878 -0.003508 0.000188 -0.000014 -0.003489 3 C -0.007066 -0.003508 1.171706 -0.018319 -0.019024 -0.032954 4 H 0.003021 0.000188 -0.018319 -0.075205 0.002234 -0.000011 5 H 0.002808 -0.000014 -0.019024 0.002234 -0.072668 0.000116 6 C -0.007057 -0.003489 -0.032954 -0.000011 0.000116 1.171650 7 H 0.002743 -0.000013 0.000121 -0.000016 0.000000 -0.018949 8 H 0.003080 0.000191 -0.000012 0.000005 -0.000017 -0.018383 7 8 1 C 0.002743 0.003080 2 H -0.000013 0.000191 3 C 0.000121 -0.000012 4 H -0.000016 0.000005 5 H 0.000000 -0.000017 6 C -0.018949 -0.018383 7 H -0.072598 0.002236 8 H 0.002236 -0.075274 Mulliken atomic spin densities: 1 1 C -0.889924 2 H 0.057377 3 C 1.090943 4 H -0.088104 5 H -0.086565 6 C 1.090922 7 H -0.086476 8 H -0.088173 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 177.7960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0421 Z= 0.0000 Tot= 0.0421 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0444 YY= -17.4735 ZZ= -22.3993 XY= 0.0058 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2613 YY= 1.8322 ZZ= -3.0936 XY= 0.0058 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0398 YYY= -0.3450 ZZZ= 0.0000 XYY= -0.0227 XXY= 1.1580 XXZ= 0.0000 XZZ= -0.0001 YZZ= 0.0222 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.6133 YYYY= -46.3518 ZZZZ= -23.3699 XXXY= 0.0145 XXXZ= 0.0000 YYYX= 0.0165 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.7293 XXZZ= -34.9668 YYZZ= -13.5281 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0023 N-N= 6.496292884362D+01 E-N=-3.989225392347D+02 KE= 1.155686388025D+02 Symmetry A' KE= 1.124171906854D+02 Symmetry A" KE= 3.151448117160D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16721 -187.98118 -67.07636 -62.70377 2 H(1) 0.01482 66.26269 23.64417 22.10285 3 C(13) 0.18753 210.82106 75.22619 70.32234 4 H(1) -0.02204 -98.53302 -35.15903 -32.86708 5 H(1) -0.02176 -97.28153 -34.71247 -32.44963 6 C(13) 0.18753 210.82398 75.22724 70.32331 7 H(1) -0.02177 -97.31357 -34.72390 -32.46031 8 H(1) -0.02204 -98.50336 -35.14845 -32.85719 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.257750 0.234110 -0.491860 2 Atom 0.042491 -0.038712 -0.003780 3 Atom -0.367435 -0.372755 0.740190 4 Atom 0.033910 -0.024433 -0.009477 5 Atom -0.055520 0.067330 -0.011811 6 Atom -0.367134 -0.373043 0.740178 7 Atom -0.055599 0.067407 -0.011808 8 Atom 0.033176 -0.023725 -0.009450 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000021 0.000000 0.000000 2 Atom 0.000015 0.000000 0.000000 3 Atom 0.013330 0.000000 0.000000 4 Atom 0.063682 0.000000 0.000000 5 Atom 0.003798 0.000000 0.000000 6 Atom -0.013479 0.000000 0.000000 7 Atom -0.003030 0.000000 0.000000 8 Atom -0.064054 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4919 -66.003 -23.551 -22.016 0.0000 0.0000 1.0000 1 C(13) Bbb 0.2341 31.415 11.210 10.479 -0.0009 1.0000 0.0000 Bcc 0.2577 34.588 12.342 11.537 1.0000 0.0009 0.0000 Baa -0.0387 -20.655 -7.370 -6.890 -0.0002 1.0000 0.0000 2 H(1) Bbb -0.0038 -2.017 -0.720 -0.673 0.0000 0.0000 1.0000 Bcc 0.0425 22.671 8.090 7.562 1.0000 0.0002 0.0000 Baa -0.3837 -51.487 -18.372 -17.174 -0.6342 0.7732 0.0000 3 C(13) Bbb -0.3565 -47.839 -17.070 -15.957 0.7732 0.6342 0.0000 Bcc 0.7402 99.326 35.442 33.132 0.0000 0.0000 1.0000 Baa -0.0653 -34.845 -12.433 -11.623 -0.5402 0.8416 0.0000 4 H(1) Bbb -0.0095 -5.056 -1.804 -1.687 0.0000 0.0000 1.0000 Bcc 0.0748 39.901 14.238 13.310 0.8416 0.5402 0.0000 Baa -0.0556 -29.685 -10.592 -9.902 0.9995 -0.0309 0.0000 5 H(1) Bbb -0.0118 -6.302 -2.249 -2.102 0.0000 0.0000 1.0000 Bcc 0.0674 35.987 12.841 12.004 0.0309 0.9995 0.0000 Baa -0.3839 -51.514 -18.381 -17.183 0.6269 0.7791 0.0000 6 C(13) Bbb -0.3563 -47.811 -17.060 -15.948 0.7791 -0.6269 0.0000 Bcc 0.7402 99.325 35.442 33.131 0.0000 0.0000 1.0000 Baa -0.0557 -29.705 -10.599 -9.908 0.9997 0.0246 0.0000 7 H(1) Bbb -0.0118 -6.300 -2.248 -2.102 0.0000 0.0000 1.0000 Bcc 0.0675 36.005 12.848 12.010 -0.0246 0.9997 0.0000 Baa -0.0654 -34.875 -12.444 -11.633 0.5450 0.8384 0.0000 8 H(1) Bbb -0.0095 -5.042 -1.799 -1.682 0.0000 0.0000 1.0000 Bcc 0.0748 39.917 14.243 13.315 0.8384 -0.5450 0.0000 --------------------------------------------------------------------------------- 1|1|UNPC-UNK|SP|UHF|3-21G|C3H5(2)|PCUSER|05-Nov-2010|0||# hf/3-21g geo m=connectivity||Title Card Required||0,2|C,0,-0.62295082,0.50819671,0. |H,0,-1.69295082,0.50819671,0.|C,0,0.07534421,1.72323005,0.|H,0,-0.457 81954,2.65093497,0.|H,0,1.14534421,1.72323005,0.|C,0,0.07534421,-0.706 83663,0.|H,0,1.14532532,-0.71319393,0.|H,0,-0.463322,-1.63135743,0.||V ersion=IA32W-G03RevE.01|State=2-A"|HF=-115.8217258|S2=0.990014|S2-1=0. |S2A=0.759993|RMSD=1.674e-004|Thermal=0.|Dipole=-0.0165631,-0.0000437, 0.|PG=CS [SG(C3H5)]||@ LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Nov 05 12:28:32 2010.