Entering Link 1 = C:\G03W\l1.exe PID= 3764. 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-2011 ****************************************** %chk=H:\Comp. Labs Deuce\Mod 3\allyl_opt_HF.chk -------------------------------- # 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; --------------------------- Allyl Fragment Optimisation --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -3.92739 0.14851 0. C -2.60148 0.14851 0. H -4.52098 1.07255 0. H -4.52101 -0.7755 -0.00002 H -2.00789 -0.77552 -0.00002 C -1.7691 1.44418 0.00004 H -0.72757 1.19899 0.00004 H -2.0007 2.01687 0.8737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.718 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9988 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0016 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0002 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.9998 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 179.9996 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 59.9996 estimate D2E/DX2 ! ! D7 D(5,2,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,2,6,8) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.927393 0.148515 0.000000 2 6 0 -2.601477 0.148515 0.000000 3 1 0 -4.520978 1.072553 0.000000 4 1 0 -4.521009 -0.775499 -0.000022 5 1 0 -2.007892 -0.775523 -0.000019 6 6 0 -1.769100 1.444180 0.000036 7 1 0 -0.727570 1.198994 0.000037 8 1 0 -2.000700 2.016870 0.873700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 3.119453 2.513117 0.000000 6 C 2.517335 1.540000 2.776858 3.535531 2.232511 7 H 3.367844 2.148263 3.795514 4.276541 2.353283 8 H 2.822454 2.148263 2.829644 3.861693 2.925901 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 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 1.221815 -0.207061 -0.015105 2 6 0 0.070836 0.450368 0.017884 3 1 0 1.279743 -1.296430 -0.142026 4 1 0 2.194441 0.293639 0.082255 5 1 0 0.012909 1.539739 0.144788 6 6 0 -1.292995 -0.251722 -0.118629 7 1 0 -2.075756 0.475660 -0.062956 8 1 0 -1.409271 -0.962112 0.673032 --------------------------------------------------------------------- Rotational constants (GHZ): 52.1544246 9.8018173 8.4308995 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 63.8342038210 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. SCF Done: E(UHF) = -115.787916518 A.U. after 18 cycles Convg = 0.5559D-08 -V/T = 2.0031 S**2 = 0.9567 Annihilation of the first spin contaminant: S**2 before annihilation 0.9567, after 0.7582 ********************************************************************** 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 -- -11.18887 -11.17545 -11.17455 -1.06369 -0.94480 Alpha occ. eigenvalues -- -0.74902 -0.64447 -0.58897 -0.54583 -0.49542 Alpha occ. eigenvalues -- -0.44419 -0.36599 Alpha virt. eigenvalues -- 0.20411 0.27604 0.30888 0.33312 0.35472 Alpha virt. eigenvalues -- 0.38464 0.49166 0.55854 0.86516 0.92655 Alpha virt. eigenvalues -- 0.94785 0.98154 1.00911 1.10769 1.11604 Alpha virt. eigenvalues -- 1.19519 1.22308 1.31082 1.36250 1.37335 Alpha virt. eigenvalues -- 1.41627 1.59515 1.69303 1.90825 2.06467 Beta occ. eigenvalues -- -11.18860 -11.16283 -11.16119 -1.05356 -0.87443 Beta occ. eigenvalues -- -0.74129 -0.63595 -0.57957 -0.53056 -0.47714 Beta occ. eigenvalues -- -0.39299 Beta virt. eigenvalues -- 0.12322 0.22883 0.28131 0.32046 0.34548 Beta virt. eigenvalues -- 0.36703 0.40003 0.50231 0.56460 0.87463 Beta virt. eigenvalues -- 0.92906 0.98429 1.02597 1.09886 1.11141 Beta virt. eigenvalues -- 1.11634 1.19478 1.23133 1.31928 1.37418 Beta virt. eigenvalues -- 1.37450 1.42200 1.59563 1.70163 1.94271 Beta virt. eigenvalues -- 2.06560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286535 0.444758 0.394502 0.388402 -0.039228 -0.085185 2 C 0.444758 5.339738 -0.050831 -0.046266 0.393926 0.311826 3 H 0.394502 -0.050831 0.465283 -0.022020 0.001854 -0.000476 4 H 0.388402 -0.046266 -0.022020 0.471376 -0.001645 0.002091 5 H -0.039228 0.393926 0.001854 -0.001645 0.454315 -0.034492 6 C -0.085185 0.311826 -0.000476 0.002091 -0.034492 5.437892 7 H 0.003633 -0.050735 0.000036 -0.000055 -0.002321 0.369165 8 H -0.001402 -0.057324 0.000953 -0.000044 0.002507 0.370969 7 8 1 C 0.003633 -0.001402 2 C -0.050735 -0.057324 3 H 0.000036 0.000953 4 H -0.000055 -0.000044 5 H -0.002321 0.002507 6 C 0.369165 0.370969 7 H 0.520690 -0.035876 8 H -0.035876 0.510724 Mulliken atomic charges: 1 1 C -0.392015 2 C -0.285092 3 H 0.210699 4 H 0.208159 5 H 0.225084 6 C -0.371791 7 H 0.195463 8 H 0.209493 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.026843 2 C -0.060008 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.033165 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 0.833098 0.012777 -0.014679 -0.013467 -0.004107 -0.018305 2 C 0.012777 -0.843242 0.002355 0.002938 0.017483 -0.020538 3 H -0.014679 0.002355 -0.053923 0.002331 0.000077 0.000520 4 H -0.013467 0.002938 0.002331 -0.058260 0.000203 0.000073 5 H -0.004107 0.017483 0.000077 0.000203 0.061761 -0.008317 6 C -0.018305 -0.020538 0.000520 0.000073 -0.008317 1.344195 7 H -0.000274 0.008611 -0.000017 0.000006 -0.000252 -0.022844 8 H 0.000430 0.014173 -0.000230 0.000002 -0.000437 -0.025961 7 8 1 C -0.000274 0.000430 2 C 0.008611 0.014173 3 H -0.000017 -0.000230 4 H 0.000006 0.000002 5 H -0.000252 -0.000437 6 C -0.022844 -0.025961 7 H -0.078570 0.009087 8 H 0.009087 -0.088334 Mulliken atomic spin densities: 1 1 C 0.795472 2 C -0.805442 3 H -0.063566 4 H -0.066174 5 H 0.066411 6 C 1.248822 7 H -0.084253 8 H -0.091270 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 184.7111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1030 Y= 0.2843 Z= 0.5837 Tot= 0.6574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.3994 YY= -18.3988 ZZ= -21.9034 XY= -0.6871 XZ= -0.7365 YZ= -0.1565 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1678 YY= 1.1684 ZZ= -2.3362 XY= -0.6871 XZ= -0.7365 YZ= -0.1565 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8102 YYY= 1.0471 ZZZ= 1.1023 XYY= 0.7692 XXY= 1.2910 XXZ= 1.5651 XZZ= -0.7052 YZZ= -0.2880 YYZ= 0.8747 XYZ= 1.0440 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.4130 YYYY= -46.9518 ZZZZ= -25.4193 XXXY= -1.6149 XXXZ= -1.9464 YYYX= -2.7524 YYYZ= 0.1445 ZZZX= -1.4205 ZZZY= -0.6076 XXYY= -36.9900 XXZZ= -36.3226 YYZZ= -13.0582 XXYZ= -0.6685 YYXZ= -1.1637 ZZXY= 0.1895 N-N= 6.383420382101D+01 E-N=-3.964941740065D+02 KE= 1.154293237938D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.13607 152.96845 54.58294 51.02478 2 C(13) -0.15555 -174.87009 -62.39799 -58.33038 3 H(1) -0.01627 -72.73221 -25.95266 -24.26085 4 H(1) -0.01677 -74.97774 -26.75392 -25.00988 5 H(1) 0.01835 82.00668 29.26202 27.35448 6 C(13) 0.36632 411.81892 146.94722 137.36801 7 H(1) -0.01717 -76.74907 -27.38598 -25.60073 8 H(1) -0.02034 -90.92434 -32.44406 -30.32910 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.258216 -0.249235 0.507451 2 Atom 0.229703 0.199777 -0.429480 3 Atom -0.032210 0.043076 -0.010865 4 Atom 0.026833 -0.019334 -0.007499 5 Atom 0.037682 -0.035537 -0.002145 6 Atom -0.381952 -0.143761 0.525714 7 Atom 0.009390 0.015331 -0.024720 8 Atom -0.063607 0.015579 0.048028 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.024668 -0.009840 -0.089360 2 Atom -0.014967 0.049273 0.092282 3 Atom -0.001976 0.001349 0.004446 4 Atom 0.042305 0.007728 0.001066 5 Atom 0.007010 0.004068 -0.002462 6 Atom 0.019656 0.035360 0.483896 7 Atom -0.076435 0.000118 0.021205 8 Atom 0.006308 -0.009766 -0.052882 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2824 -37.896 -13.522 -12.641 -0.6977 0.7128 0.0719 1 C(13) Bbb -0.2357 -31.624 -11.284 -10.549 0.7162 0.6917 0.0927 Bcc 0.5181 69.520 24.806 23.189 -0.0163 -0.1162 0.9931 Baa -0.4466 -59.925 -21.383 -19.989 -0.0751 -0.1426 0.9869 2 C(13) Bbb 0.2104 28.235 10.075 9.418 0.3182 0.9346 0.1593 Bcc 0.2362 31.690 11.308 10.571 0.9451 -0.3260 0.0248 Baa -0.0324 -17.268 -6.162 -5.760 0.9972 0.0302 -0.0688 3 H(1) Bbb -0.0111 -5.934 -2.117 -1.979 0.0710 -0.0790 0.9943 Bcc 0.0435 23.202 8.279 7.739 -0.0246 0.9964 0.0809 Baa -0.0447 -23.847 -8.509 -7.954 -0.5139 0.8539 0.0823 4 H(1) Bbb -0.0081 -4.326 -1.544 -1.443 -0.0598 -0.1314 0.9895 Bcc 0.0528 28.172 10.053 9.397 0.8557 0.5036 0.1186 Baa -0.0364 -19.442 -6.937 -6.485 -0.0983 0.9917 0.0829 5 H(1) Bbb -0.0023 -1.209 -0.432 -0.403 -0.0850 -0.0913 0.9922 Bcc 0.0387 20.651 7.369 6.888 0.9915 0.0905 0.0933 Baa -0.3975 -53.339 -19.033 -17.792 -0.0700 0.8846 -0.4610 6 C(13) Bbb -0.3833 -51.434 -18.353 -17.156 0.9969 0.0459 -0.0632 Bcc 0.7808 104.772 37.385 34.948 0.0348 0.4640 0.8851 Baa -0.0692 -36.929 -13.177 -12.318 0.6596 0.6778 -0.3248 7 H(1) Bbb -0.0217 -11.559 -4.124 -3.856 0.3243 0.1332 0.9365 Bcc 0.0909 48.487 17.302 16.174 -0.6781 0.7231 0.1319 Baa -0.0645 -34.418 -12.281 -11.481 0.9969 -0.0310 0.0719 8 H(1) Bbb -0.0235 -12.538 -4.474 -4.182 -0.0177 0.8051 0.5928 Bcc 0.0880 46.956 16.755 15.663 -0.0763 -0.5923 0.8021 --------------------------------------------------------------------------------- ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.043934466 -0.005834152 0.001783836 2 6 0.047563428 0.027024837 -0.009916042 3 1 0.011758736 -0.012283863 -0.000351147 4 1 0.010874301 0.012916678 0.000578443 5 1 -0.013226169 0.011146067 -0.004857880 6 6 -0.014923153 -0.063753770 0.032096016 7 1 0.010231693 0.008088417 -0.013122438 8 1 -0.008344370 0.022695786 -0.006210789 ------------------------------------------------------------------- Cartesian Forces: Max 0.063753770 RMS 0.022582155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034784277 RMS 0.014161398 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 --- 0.00237 0.01763 0.03069 0.03069 0.05087 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.28519 0.33875 0.33875 0.33875 Eigenvalues --- 0.37230 0.37230 0.604811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.92912659D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.05461503 RMS(Int)= 0.00729292 Iteration 2 RMS(Cart)= 0.00525333 RMS(Int)= 0.00482227 Iteration 3 RMS(Cart)= 0.00002178 RMS(Int)= 0.00482224 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00482224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.02130 0.00000 0.01869 0.01869 2.52431 R2 2.07542 -0.01669 0.00000 -0.02523 -0.02523 2.05019 R3 2.07542 -0.01674 0.00000 -0.02532 -0.02532 2.05010 R4 2.07542 -0.01653 0.00000 -0.02499 -0.02499 2.05044 R5 2.91018 -0.03478 0.00000 -0.06154 -0.06154 2.84863 R6 2.02201 0.00811 0.00000 0.01123 0.01123 2.03324 R7 2.02201 0.00888 0.00000 0.01231 0.01231 2.03431 A1 2.14180 -0.00300 0.00000 -0.00883 -0.00883 2.13297 A2 2.14183 -0.00075 0.00000 -0.00220 -0.00220 2.13963 A3 1.99956 0.00375 0.00000 0.01103 0.01102 2.01058 A4 2.14180 -0.00712 0.00000 -0.01965 -0.01966 2.12214 A5 2.14183 0.00365 0.00000 0.00816 0.00814 2.14997 A6 1.99956 0.00347 0.00000 0.01149 0.01147 2.01103 A7 1.91063 0.02131 0.00000 0.09568 0.08509 1.99572 A8 1.91063 0.02558 0.00000 0.10823 0.09771 2.00834 A9 1.91063 0.00131 0.00000 0.06989 0.05460 1.96523 D1 -3.14157 0.00079 0.00000 0.00852 0.00847 -3.13310 D2 0.00003 -0.00017 0.00000 -0.00283 -0.00278 -0.00275 D3 0.00000 0.00098 0.00000 0.01036 0.01031 0.01031 D4 -3.14159 0.00003 0.00000 -0.00099 -0.00094 3.14065 D5 3.14159 0.01242 0.00000 0.05448 0.05956 -3.08204 D6 1.04719 -0.01790 0.00000 -0.15599 -0.16097 0.88622 D7 0.00000 0.01153 0.00000 0.04398 0.04896 0.04896 D8 -2.09440 -0.01879 0.00000 -0.16649 -0.17157 -2.26596 Item Value Threshold Converged? Maximum Force 0.034784 0.000450 NO RMS Force 0.014161 0.000300 NO Maximum Displacement 0.131863 0.001800 NO RMS Displacement 0.053044 0.001200 NO Predicted change in Energy=-1.334587D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.931372 0.143387 0.004604 2 6 0 -2.595610 0.134142 0.010695 3 1 0 -4.503431 1.064787 0.033018 4 1 0 -4.521908 -0.766109 -0.027321 5 1 0 -2.033465 -0.793210 -0.025821 6 6 0 -1.762022 1.389385 0.053659 7 1 0 -0.701179 1.219575 -0.004918 8 1 0 -2.027129 2.086648 0.829817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335807 0.000000 3 H 1.084914 2.122823 0.000000 4 H 1.084867 2.126622 1.831983 0.000000 5 H 2.116646 1.085045 3.091334 2.488591 0.000000 6 C 2.502198 1.507432 2.760636 3.502811 2.200846 7 H 3.404763 2.183409 3.805590 4.305974 2.413862 8 H 2.843128 2.192353 2.794845 3.885464 3.004287 6 7 8 6 C 0.000000 7 H 1.075943 0.000000 8 H 1.076512 1.790738 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 1.223736 -0.208724 -0.018011 2 6 0 0.063181 0.451276 0.025509 3 1 0 1.272390 -1.285403 -0.142235 4 1 0 2.183217 0.289942 0.069530 5 1 0 0.026470 1.529388 0.142339 6 6 0 -1.277178 -0.227732 -0.095896 7 1 0 -2.116617 0.445307 -0.099890 8 1 0 -1.423889 -1.068154 0.560645 --------------------------------------------------------------------- Rotational constants (GHZ): 53.0714477 9.8952774 8.4730428 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 64.0828994129 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= 0.9554 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) = -115.801186336 A.U. after 15 cycles Convg = 0.5962D-08 -V/T = 2.0029 S**2 = 0.9753 Annihilation of the first spin contaminant: S**2 before annihilation 0.9753, after 0.7593 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030739866 -0.003058079 0.002352740 2 6 0.041615237 0.028798841 -0.004360453 3 1 0.006029582 -0.005270339 -0.000051014 4 1 0.006190228 0.005664607 0.000259591 5 1 -0.007099017 0.004482990 -0.005005434 6 6 -0.010939609 -0.045918278 0.024583899 7 1 0.001538461 0.003944263 -0.007222644 8 1 -0.006595015 0.011355995 -0.010556686 ------------------------------------------------------------------- Cartesian Forces: Max 0.045918278 RMS 0.017025369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034147431 RMS 0.010086838 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= 9.94D-01 RLast= 2.97D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.714 Quartic linear search produced a step of 1.42735. Iteration 1 RMS(Cart)= 0.06163586 RMS(Int)= 0.01994119 Iteration 2 RMS(Cart)= 0.01220494 RMS(Int)= 0.01533837 Iteration 3 RMS(Cart)= 0.00023094 RMS(Int)= 0.01533621 Iteration 4 RMS(Cart)= 0.00000791 RMS(Int)= 0.01533621 Iteration 5 RMS(Cart)= 0.00000035 RMS(Int)= 0.01533621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52431 0.01849 0.02668 0.00000 0.02668 2.55099 R2 2.05019 -0.00766 -0.03602 0.00000 -0.03602 2.01417 R3 2.05010 -0.00813 -0.03613 0.00000 -0.03613 2.01397 R4 2.05044 -0.00734 -0.03566 0.00000 -0.03566 2.01478 R5 2.84863 -0.03415 -0.08785 0.00000 -0.08785 2.76079 R6 2.03324 0.00129 0.01603 0.00000 0.01603 2.04927 R7 2.03431 0.00137 0.01757 0.00000 0.01757 2.05188 A1 2.13297 -0.00177 -0.01260 0.00000 -0.01260 2.12037 A2 2.13963 -0.00128 -0.00314 0.00000 -0.00314 2.13650 A3 2.01058 0.00304 0.01574 0.00000 0.01573 2.02631 A4 2.12214 -0.00474 -0.02806 0.00000 -0.02812 2.09402 A5 2.14997 0.00161 0.01162 0.00000 0.01156 2.16153 A6 2.01103 0.00312 0.01638 0.00000 0.01632 2.02734 A7 1.99572 0.00795 0.12145 0.00000 0.08091 2.07663 A8 2.00834 0.01143 0.13946 0.00000 0.09910 2.10744 A9 1.96523 0.00053 0.07793 0.00000 0.03258 1.99781 D1 -3.13310 0.00036 0.01209 0.00000 0.01193 -3.12117 D2 -0.00275 -0.00054 -0.00397 0.00000 -0.00381 -0.00657 D3 0.01031 0.00049 0.01471 0.00000 0.01455 0.02486 D4 3.14065 -0.00040 -0.00135 0.00000 -0.00119 3.13946 D5 -3.08204 0.00711 0.08501 0.00000 0.09405 -2.98799 D6 0.88622 -0.01402 -0.22976 0.00000 -0.23848 0.64774 D7 0.04896 0.00622 0.06988 0.00000 0.07860 0.12756 D8 -2.26596 -0.01491 -0.24489 0.00000 -0.25394 -2.51990 Item Value Threshold Converged? Maximum Force 0.034147 0.000450 NO RMS Force 0.010087 0.000300 NO Maximum Displacement 0.145511 0.001800 NO RMS Displacement 0.066909 0.001200 NO Predicted change in Energy=-1.029473D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.933600 0.140365 0.011922 2 6 0 -2.583890 0.123077 0.028713 3 1 0 -4.479558 1.053260 0.079729 4 1 0 -4.515373 -0.749247 -0.065182 5 1 0 -2.061824 -0.802349 -0.059374 6 6 0 -1.755962 1.322454 0.130660 7 1 0 -0.683962 1.234207 -0.007215 8 1 0 -2.061949 2.156838 0.754481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349926 0.000000 3 H 1.065854 2.112203 0.000000 4 H 1.065745 2.121413 1.808677 0.000000 5 H 2.096983 1.066173 3.050913 2.454131 0.000000 6 C 2.480634 1.460946 2.737341 3.456103 2.155099 7 H 3.428849 2.201278 3.800901 4.314760 2.459427 8 H 2.849673 2.221564 2.741898 3.890561 3.069064 6 7 8 6 C 0.000000 7 H 1.084426 0.000000 8 H 1.085808 1.824905 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 1.224892 -0.208815 -0.020384 2 6 0 0.047927 0.450271 0.031178 3 1 0 1.265302 -1.268629 -0.126238 4 1 0 2.163372 0.291911 0.045501 5 1 0 0.035724 1.512776 0.118695 6 6 0 -1.255442 -0.203590 -0.058590 7 1 0 -2.145208 0.409027 -0.153443 8 1 0 -1.423454 -1.172282 0.402264 --------------------------------------------------------------------- Rotational constants (GHZ): 54.3824226 10.0615886 8.5682713 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 64.5473654990 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= 0.9723 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) = -115.812117325 A.U. after 15 cycles Convg = 0.9542D-08 -V/T = 2.0023 S**2 = 0.9861 Annihilation of the first spin contaminant: S**2 before annihilation 0.9861, after 0.7600 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012159038 -0.000345478 0.003658825 2 6 0.027999173 0.030247218 -0.000127290 3 1 -0.002492259 0.006053587 0.000916592 4 1 -0.001451274 -0.005693450 -0.000763582 5 1 0.001956953 -0.006360276 -0.005737899 6 6 -0.001777085 -0.021871277 0.016739656 7 1 -0.007155332 -0.000481342 -0.001053720 8 1 -0.004921137 -0.001548981 -0.013632583 ------------------------------------------------------------------- Cartesian Forces: Max 0.030247218 RMS 0.011260093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027329856 RMS 0.007821983 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 0.796 Quartic linear search produced a step of 1.03309. Iteration 1 RMS(Cart)= 0.05210105 RMS(Int)= 0.02168272 Iteration 2 RMS(Cart)= 0.01440621 RMS(Int)= 0.01495025 Iteration 3 RMS(Cart)= 0.00035888 RMS(Int)= 0.01494394 Iteration 4 RMS(Cart)= 0.00000813 RMS(Int)= 0.01494394 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.01494394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55099 0.01605 0.02756 0.00000 0.02756 2.57855 R2 2.01417 0.00652 -0.03721 0.00000 -0.03721 1.97696 R3 2.01397 0.00560 -0.03733 0.00000 -0.03733 1.97664 R4 2.01478 0.00695 -0.03684 0.00000 -0.03684 1.97793 R5 2.76079 -0.02733 -0.09075 0.00000 -0.09075 2.67004 R6 2.04927 -0.00690 0.01656 0.00000 0.01656 2.06583 R7 2.05188 -0.00764 0.01815 0.00000 0.01815 2.07003 A1 2.12037 -0.00005 -0.01302 0.00000 -0.01302 2.10735 A2 2.13650 -0.00190 -0.00324 0.00000 -0.00324 2.13325 A3 2.02631 0.00195 0.01626 0.00000 0.01625 2.04257 A4 2.09402 -0.00160 -0.02905 0.00000 -0.02911 2.06491 A5 2.16153 -0.00004 0.01194 0.00000 0.01187 2.17340 A6 2.02734 0.00164 0.01686 0.00000 0.01678 2.04412 A7 2.07663 0.00040 0.08358 0.00000 0.04152 2.11815 A8 2.10744 0.00050 0.10238 0.00000 0.06034 2.16778 A9 1.99781 0.00354 0.03366 0.00000 -0.00877 1.98904 D1 -3.12117 -0.00025 0.01233 0.00000 0.01213 -3.10904 D2 -0.00657 -0.00053 -0.00394 0.00000 -0.00374 -0.01031 D3 0.02486 -0.00012 0.01504 0.00000 0.01484 0.03970 D4 3.13946 -0.00039 -0.00123 0.00000 -0.00103 3.13843 D5 -2.98799 0.00104 0.09717 0.00000 0.09974 -2.88825 D6 0.64774 -0.01004 -0.24637 0.00000 -0.24856 0.39918 D7 0.12756 0.00073 0.08120 0.00000 0.08339 0.21094 D8 -2.51990 -0.01035 -0.26234 0.00000 -0.26492 -2.78482 Item Value Threshold Converged? Maximum Force 0.027330 0.000450 NO RMS Force 0.007822 0.000300 NO Maximum Displacement 0.161845 0.001800 NO RMS Displacement 0.062584 0.001200 NO Predicted change in Energy=-3.905997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.933573 0.140713 0.019654 2 6 0 -2.569529 0.121261 0.049627 3 1 0 -4.458043 1.039651 0.125959 4 1 0 -4.501276 -0.729280 -0.102503 5 1 0 -2.082964 -0.794850 -0.090116 6 6 0 -1.755591 1.265256 0.208148 7 1 0 -0.683978 1.235139 -0.005872 8 1 0 -2.091162 2.200714 0.668836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364511 0.000000 3 H 1.046164 2.101369 0.000000 4 H 1.045991 2.116178 1.784147 0.000000 5 H 2.076555 1.046677 3.008834 2.419232 0.000000 6 C 2.458400 1.412922 2.713098 3.407853 2.107171 7 H 3.429035 2.190687 3.781423 4.294187 2.466802 8 H 2.838929 2.221797 2.691637 3.871496 3.090223 6 7 8 6 C 0.000000 7 H 1.093190 0.000000 8 H 1.095411 1.835138 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 1.225122 -0.205867 -0.021242 2 6 0 0.027901 0.446499 0.033264 3 1 0 1.262978 -1.248500 -0.098328 4 1 0 2.139042 0.301419 0.017620 5 1 0 0.034039 1.492102 0.080257 6 6 0 -1.233215 -0.188497 -0.018851 7 1 0 -2.148604 0.378958 -0.206261 8 1 0 -1.406301 -1.236793 0.247685 --------------------------------------------------------------------- Rotational constants (GHZ): 55.7707917 10.2556942 8.7051038 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 65.1337930746 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= 0.9814 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) = -115.816206819 A.U. after 15 cycles Convg = 0.7464D-08 -V/T = 2.0014 S**2 = 0.9797 Annihilation of the first spin contaminant: S**2 before annihilation 0.9797, after 0.7594 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008216008 0.001544985 0.005254875 2 6 0.006567283 0.027101952 0.001405000 3 1 -0.011883890 0.019411466 0.002853177 4 1 -0.010384763 -0.018819129 -0.002983499 5 1 0.011466258 -0.019604229 -0.007112426 6 6 0.012605638 0.007125172 0.008579400 7 1 -0.012954124 -0.004134929 0.004539364 8 1 -0.003632410 -0.012625288 -0.012535891 ------------------------------------------------------------------- Cartesian Forces: Max 0.027101952 RMS 0.011653177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023438597 RMS 0.010108251 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 --- 0.00239 0.01357 0.01734 0.03065 0.03069 Eigenvalues --- 0.14238 0.15996 0.15999 0.16023 0.16142 Eigenvalues --- 0.21691 0.25157 0.33872 0.33875 0.36644 Eigenvalues --- 0.37229 0.37545 0.592231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.34529296D-02. Quartic linear search produced a step of 0.06468. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.07143091 RMS(Int)= 0.02591937 Iteration 2 RMS(Cart)= 0.02267143 RMS(Int)= 0.00199500 Iteration 3 RMS(Cart)= 0.00076763 RMS(Int)= 0.00182896 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00182896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57855 0.01397 0.00178 0.00972 0.01150 2.59005 R2 1.97696 0.02293 -0.00241 0.04265 0.04024 2.01721 R3 1.97664 0.02164 -0.00241 0.04043 0.03802 2.01465 R4 1.97793 0.02344 -0.00238 0.04350 0.04111 2.01905 R5 2.67004 -0.01003 -0.00587 -0.01387 -0.01974 2.65030 R6 2.06583 -0.01347 0.00107 -0.02365 -0.02258 2.04325 R7 2.07003 -0.01494 0.00117 -0.02617 -0.02500 2.04503 A1 2.10735 0.00163 -0.00084 0.00718 0.00634 2.11368 A2 2.13325 -0.00241 -0.00021 -0.00802 -0.00823 2.12502 A3 2.04257 0.00077 0.00105 0.00083 0.00188 2.04445 A4 2.06491 0.00137 -0.00188 0.00785 0.00595 2.07086 A5 2.17340 -0.00127 0.00077 -0.00509 -0.00435 2.16906 A6 2.04412 -0.00007 0.00109 -0.00230 -0.00123 2.04289 A7 2.11815 -0.00078 0.00269 -0.00054 -0.00303 2.11512 A8 2.16778 -0.00614 0.00390 -0.01919 -0.02046 2.14732 A9 1.98904 0.00724 -0.00057 0.03703 0.03129 2.02033 D1 -3.10904 -0.00086 0.00078 -0.01422 -0.01345 -3.12249 D2 -0.01031 -0.00010 -0.00024 -0.00108 -0.00131 -0.01162 D3 0.03970 -0.00070 0.00096 -0.01233 -0.01138 0.02832 D4 3.13843 0.00006 -0.00007 0.00081 0.00076 3.13919 D5 -2.88825 -0.00347 0.00645 -0.12009 -0.11369 -3.00194 D6 0.39918 -0.00689 -0.01608 -0.27577 -0.29176 0.10742 D7 0.21094 -0.00268 0.00539 -0.10687 -0.10156 0.10939 D8 -2.78482 -0.00611 -0.01714 -0.26254 -0.27963 -3.06444 Item Value Threshold Converged? Maximum Force 0.023439 0.000450 NO RMS Force 0.010108 0.000300 NO Maximum Displacement 0.284983 0.001800 NO RMS Displacement 0.090909 0.001200 NO Predicted change in Energy=-7.119353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.927338 0.150190 0.040758 2 6 0 -2.556962 0.125954 0.036650 3 1 0 -4.462321 1.056954 0.216952 4 1 0 -4.504577 -0.731139 -0.122467 5 1 0 -2.061554 -0.799716 -0.161484 6 6 0 -1.746422 1.251855 0.242364 7 1 0 -0.675293 1.203674 0.102930 8 1 0 -2.141650 2.220833 0.518030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370597 0.000000 3 H 1.067460 2.128300 0.000000 4 H 1.066108 2.133807 1.820512 0.000000 5 H 2.103419 1.068434 3.058450 2.444297 0.000000 6 C 2.451674 1.402479 2.723001 3.416546 2.114555 7 H 3.418990 2.169459 3.791583 4.296245 2.450552 8 H 2.775615 2.189230 2.613575 3.835075 3.097075 6 7 8 6 C 0.000000 7 H 1.081240 0.000000 8 H 1.082181 1.832245 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 1.222037 0.202698 0.010135 2 6 0 0.016908 -0.449619 -0.015978 3 1 0 1.271680 1.268769 0.032503 4 1 0 2.147130 -0.327114 0.000707 5 1 0 0.012684 -1.518037 -0.020000 6 6 0 -1.229585 0.193046 -0.002530 7 1 0 -2.147668 -0.367993 0.104428 8 1 0 -1.339985 1.267625 -0.067401 --------------------------------------------------------------------- Rotational constants (GHZ): 54.9719143 10.3514833 8.7174115 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 65.0793534737 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= 1.2186 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) = -115.821933239 A.U. after 16 cycles Convg = 0.6562D-08 -V/T = 2.0019 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 -0.007066402 -0.000391872 0.002568631 2 6 0.012989071 0.012255158 0.000293215 3 1 -0.002620794 0.004235002 0.001009208 4 1 -0.002349094 -0.004210317 -0.001027862 5 1 0.001873805 -0.004717053 -0.001884177 6 6 0.004659795 0.001441841 -0.000704196 7 1 -0.005722709 -0.001957746 0.002920370 8 1 -0.001763672 -0.006655013 -0.003175190 ------------------------------------------------------------------- Cartesian Forces: Max 0.012989071 RMS 0.004924398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012035504 RMS 0.004119225 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= 8.04D-01 RLast= 4.41D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00456 0.01502 0.01815 0.03065 0.03071 Eigenvalues --- 0.14076 0.15227 0.15999 0.16044 0.16089 Eigenvalues --- 0.21178 0.22415 0.32775 0.33873 0.33877 Eigenvalues --- 0.37222 0.37890 0.560151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.58064073D-03. Quartic linear search produced a step of 0.42080. Iteration 1 RMS(Cart)= 0.07364056 RMS(Int)= 0.01366656 Iteration 2 RMS(Cart)= 0.01320687 RMS(Int)= 0.00148301 Iteration 3 RMS(Cart)= 0.00024632 RMS(Int)= 0.00145829 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00145829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59005 0.01204 0.00484 0.02391 0.02875 2.61880 R2 2.01721 0.00508 0.01693 -0.01088 0.00605 2.02326 R3 2.01465 0.00491 0.01600 -0.01018 0.00581 2.02047 R4 2.01905 0.00531 0.01730 -0.01044 0.00686 2.02591 R5 2.65030 -0.00753 -0.00830 -0.04018 -0.04849 2.60181 R6 2.04325 -0.00596 -0.00950 -0.00607 -0.01557 2.02768 R7 2.04503 -0.00612 -0.01052 -0.00495 -0.01547 2.02955 A1 2.11368 0.00037 0.00267 -0.00306 -0.00040 2.11328 A2 2.12502 -0.00055 -0.00346 0.00027 -0.00319 2.12182 A3 2.04445 0.00019 0.00079 0.00282 0.00361 2.04806 A4 2.07086 -0.00081 0.00250 -0.01423 -0.01206 2.05879 A5 2.16906 0.00040 -0.00183 0.00700 0.00483 2.17389 A6 2.04289 0.00044 -0.00052 0.00833 0.00747 2.05036 A7 2.11512 0.00067 -0.00127 0.01208 0.00671 2.12183 A8 2.14732 -0.00458 -0.00861 -0.01718 -0.02988 2.11743 A9 2.02033 0.00393 0.01317 0.01043 0.01949 2.03982 D1 -3.12249 -0.00061 -0.00566 -0.02183 -0.02737 3.13333 D2 -0.01162 0.00030 -0.00055 0.02262 0.02195 0.01033 D3 0.02832 -0.00066 -0.00479 -0.02547 -0.03014 -0.00182 D4 3.13919 0.00025 0.00032 0.01898 0.01918 -3.12481 D5 -3.00194 -0.00271 -0.04784 -0.21898 -0.26678 3.01447 D6 0.10742 -0.00189 -0.12277 -0.01120 -0.13427 -0.02685 D7 0.10939 -0.00183 -0.04274 -0.17555 -0.21799 -0.10861 D8 -3.06444 -0.00101 -0.11767 0.03223 -0.08548 3.13326 Item Value Threshold Converged? Maximum Force 0.012036 0.000450 NO RMS Force 0.004119 0.000300 NO Maximum Displacement 0.280312 0.001800 NO RMS Displacement 0.084625 0.001200 NO Predicted change in Energy=-1.490216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.926710 0.156110 0.059145 2 6 0 -2.542582 0.148427 -0.008699 3 1 0 -4.464406 1.055694 0.278118 4 1 0 -4.499829 -0.732644 -0.098363 5 1 0 -2.055034 -0.781805 -0.223842 6 6 0 -1.744274 1.250253 0.201824 7 1 0 -0.675537 1.168474 0.251265 8 1 0 -2.167746 2.214095 0.414285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385811 0.000000 3 H 1.070662 2.144482 0.000000 4 H 1.069185 2.148288 1.827880 0.000000 5 H 2.112566 1.072064 3.071390 2.448506 0.000000 6 C 2.445514 1.376821 2.728148 3.408090 2.099291 7 H 3.410560 2.143346 3.790642 4.285055 2.435637 8 H 2.730455 2.141589 2.575865 3.792715 3.065180 6 7 8 6 C 0.000000 7 H 1.073000 0.000000 8 H 1.073993 1.829368 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 -1.224802 0.195743 0.005952 2 6 0 0.003305 -0.446056 -0.011942 3 1 0 -1.289952 1.264394 0.013509 4 1 0 -2.142720 -0.352363 0.018637 5 1 0 0.010269 -1.518097 -0.011039 6 6 0 1.220661 0.197122 -0.009793 7 1 0 2.141702 -0.343894 0.091775 8 1 0 1.285714 1.269110 -0.018185 --------------------------------------------------------------------- Rotational constants (GHZ): 55.3845485 10.4228757 8.7757711 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 65.2775066847 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= 1.1087 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) = -115.822551398 A.U. after 16 cycles Convg = 0.6088D-08 -V/T = 2.0016 S**2 = 0.9680 Annihilation of the first spin contaminant: S**2 before annihilation 0.9680, after 0.7584 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001274992 0.000290503 -0.001226428 2 6 -0.002331701 -0.006025953 -0.000731441 3 1 -0.001266696 0.002223935 0.000439093 4 1 -0.001039129 -0.002033128 -0.000675071 5 1 0.000523752 -0.003087723 0.000017336 6 6 0.005994490 0.008266547 0.005695915 7 1 -0.000176585 0.000183230 -0.003247581 8 1 -0.000429139 0.000182589 -0.000271825 ------------------------------------------------------------------- Cartesian Forces: Max 0.008266547 RMS 0.002995379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010365520 RMS 0.002580755 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= 4.15D-01 RLast= 3.90D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00891 0.01585 0.02181 0.03052 0.03073 Eigenvalues --- 0.11982 0.14888 0.16002 0.16048 0.16127 Eigenvalues --- 0.21854 0.23181 0.31469 0.33876 0.33881 Eigenvalues --- 0.37240 0.38612 0.533911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.97662944D-04. Quartic linear search produced a step of -0.35266. Iteration 1 RMS(Cart)= 0.05120361 RMS(Int)= 0.00328865 Iteration 2 RMS(Cart)= 0.00303889 RMS(Int)= 0.00060032 Iteration 3 RMS(Cart)= 0.00000624 RMS(Int)= 0.00060029 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61880 0.00351 -0.01014 0.02233 0.01219 2.63100 R2 2.02326 0.00259 -0.00213 0.02181 0.01968 2.04293 R3 2.02047 0.00235 -0.00205 0.02067 0.01862 2.03909 R4 2.02591 0.00291 -0.00242 0.02312 0.02070 2.04661 R5 2.60181 0.01037 0.01710 -0.00400 0.01309 2.61491 R6 2.02768 -0.00034 0.00549 -0.01778 -0.01229 2.01539 R7 2.02955 0.00028 0.00546 -0.01735 -0.01190 2.01766 A1 2.11328 0.00012 0.00014 0.00315 0.00328 2.11656 A2 2.12182 -0.00034 0.00113 -0.00504 -0.00392 2.11790 A3 2.04806 0.00022 -0.00127 0.00194 0.00066 2.04872 A4 2.05879 -0.00069 0.00425 -0.00667 -0.00230 2.05649 A5 2.17389 -0.00047 -0.00170 -0.00068 -0.00227 2.17162 A6 2.05036 0.00117 -0.00263 0.00716 0.00464 2.05500 A7 2.12183 -0.00013 -0.00237 0.00334 -0.00072 2.12111 A8 2.11743 -0.00016 0.01054 -0.02643 -0.01758 2.09985 A9 2.03982 0.00053 -0.00687 0.03039 0.02183 2.06164 D1 3.13333 0.00046 0.00965 -0.00915 0.00045 3.13378 D2 0.01033 -0.00029 -0.00774 0.00343 -0.00426 0.00607 D3 -0.00182 0.00012 0.01063 -0.01800 -0.00742 -0.00924 D4 -3.12481 -0.00063 -0.00676 -0.00542 -0.01213 -3.13694 D5 3.01447 0.00312 0.09408 0.07974 0.17385 -3.09487 D6 -0.02685 0.00011 0.04735 -0.01096 0.03646 0.00961 D7 -0.10861 0.00240 0.07688 0.09241 0.16921 0.06060 D8 3.13326 -0.00061 0.03015 0.00170 0.03183 -3.11810 Item Value Threshold Converged? Maximum Force 0.010366 0.000450 NO RMS Force 0.002581 0.000300 NO Maximum Displacement 0.175145 0.001800 NO RMS Displacement 0.051048 0.001200 NO Predicted change in Energy=-7.105052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.928919 0.160783 0.051915 2 6 0 -2.537203 0.143248 0.017056 3 1 0 -4.473724 1.072157 0.255153 4 1 0 -4.506148 -0.733749 -0.123992 5 1 0 -2.048382 -0.801957 -0.184367 6 6 0 -1.735170 1.249013 0.237947 7 1 0 -0.673134 1.192495 0.158583 8 1 0 -2.173439 2.196615 0.461438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392263 0.000000 3 H 1.081074 2.160943 0.000000 4 H 1.079039 2.160038 1.845562 0.000000 5 H 2.125821 1.083019 3.096411 2.459454 0.000000 6 C 2.455888 1.383750 2.744313 3.426466 2.117293 7 H 3.417008 2.143759 3.803721 4.299101 2.446786 8 H 2.719196 2.132161 2.568709 3.790949 3.069875 6 7 8 6 C 0.000000 7 H 1.066496 0.000000 8 H 1.067697 1.830545 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 -1.228538 -0.196463 0.002246 2 6 0 0.005244 0.448648 -0.000750 3 1 0 -1.297663 -1.275312 0.007551 4 1 0 -2.152977 0.360075 0.000678 5 1 0 0.009494 1.531583 -0.013572 6 6 0 1.227339 -0.200380 -0.004303 7 1 0 2.145932 0.339970 0.035952 8 1 0 1.270945 -1.267145 -0.013765 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7616989 10.3501680 8.7054993 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 65.0105663779 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= 1.1906 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) = -115.822762492 A.U. after 16 cycles Convg = 0.6252D-08 -V/T = 2.0021 S**2 = 0.9743 Annihilation of the first spin contaminant: S**2 before annihilation 0.9743, after 0.7590 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002936081 -0.000323435 0.000260692 2 6 -0.000655228 -0.008068859 -0.000066998 3 1 0.002873651 -0.004266643 -0.000993549 4 1 0.002656627 0.004201897 0.000880792 5 1 -0.002934001 0.004522595 -0.000212599 6 6 -0.002870016 -0.001170058 -0.001913940 7 1 0.004272142 -0.000022733 0.001103603 8 1 -0.000407095 0.005127236 0.000941999 ------------------------------------------------------------------- Cartesian Forces: Max 0.008068859 RMS 0.003003193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005231848 RMS 0.002529561 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 5 6 7 Trust test= 2.97D-01 RLast= 2.53D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01099 0.01598 0.02325 0.03052 0.03076 Eigenvalues --- 0.13621 0.14836 0.16001 0.16046 0.16275 Eigenvalues --- 0.21951 0.27687 0.33842 0.33875 0.36857 Eigenvalues --- 0.37747 0.39493 0.501611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.69804705D-04. Quartic linear search produced a step of -0.40357. Iteration 1 RMS(Cart)= 0.02497384 RMS(Int)= 0.00057253 Iteration 2 RMS(Cart)= 0.00046062 RMS(Int)= 0.00035521 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00035521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63100 -0.00259 -0.00492 -0.00178 -0.00670 2.62429 R2 2.04293 -0.00523 -0.00794 -0.00585 -0.01379 2.02914 R3 2.03909 -0.00505 -0.00751 -0.00564 -0.01315 2.02593 R4 2.04661 -0.00523 -0.00835 -0.00564 -0.01399 2.03262 R5 2.61491 0.00374 -0.00528 0.02326 0.01798 2.63289 R6 2.01539 0.00417 0.00496 0.00558 0.01054 2.02593 R7 2.01766 0.00491 0.00480 0.00711 0.01191 2.02956 A1 2.11656 -0.00041 -0.00132 -0.00077 -0.00209 2.11448 A2 2.11790 0.00026 0.00158 0.00087 0.00246 2.12036 A3 2.04872 0.00015 -0.00027 -0.00011 -0.00037 2.04835 A4 2.05649 -0.00047 0.00093 -0.00214 -0.00125 2.05524 A5 2.17162 -0.00034 0.00092 -0.00126 -0.00038 2.17124 A6 2.05500 0.00081 -0.00187 0.00361 0.00170 2.05670 A7 2.12111 -0.00047 0.00029 -0.00181 -0.00052 2.12060 A8 2.09985 0.00204 0.00710 0.00434 0.01244 2.11230 A9 2.06164 -0.00154 -0.00881 -0.00370 -0.01151 2.05014 D1 3.13378 0.00021 -0.00018 0.01115 0.01097 -3.13844 D2 0.00607 -0.00015 0.00172 -0.00818 -0.00645 -0.00038 D3 -0.00924 0.00022 0.00300 0.00742 0.01041 0.00117 D4 -3.13694 -0.00013 0.00490 -0.01191 -0.00701 3.13924 D5 -3.09487 -0.00099 -0.07016 0.01562 -0.05452 3.13379 D6 0.00961 0.00002 -0.01472 -0.02224 -0.03695 -0.02734 D7 0.06060 -0.00134 -0.06829 -0.00365 -0.07194 -0.01133 D8 -3.11810 -0.00033 -0.01284 -0.04151 -0.05437 3.11072 Item Value Threshold Converged? Maximum Force 0.005232 0.000450 NO RMS Force 0.002530 0.000300 NO Maximum Displacement 0.071997 0.001800 NO RMS Displacement 0.024978 0.001200 NO Predicted change in Energy=-3.086099D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.930671 0.154075 0.056984 2 6 0 -2.542696 0.138527 0.014338 3 1 0 -4.469767 1.058096 0.269390 4 1 0 -4.506360 -0.732448 -0.121926 5 1 0 -2.058748 -0.796381 -0.206314 6 6 0 -1.735837 1.252916 0.234110 7 1 0 -0.666482 1.186404 0.196682 8 1 0 -2.165556 2.217414 0.430470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388716 0.000000 3 H 1.073776 2.150409 0.000000 4 H 1.072078 2.152473 1.833171 0.000000 5 H 2.115842 1.075615 3.078700 2.449901 0.000000 6 C 2.460919 1.393264 2.741090 3.426986 2.120817 7 H 3.426389 2.156728 3.806143 4.304436 2.456063 8 H 2.740893 2.153410 2.584445 3.806074 3.082185 6 7 8 6 C 0.000000 7 H 1.072074 0.000000 8 H 1.073998 1.834355 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 1.229464 0.199134 -0.001237 2 6 0 0.001865 -0.450120 0.000684 3 1 0 1.290844 1.271145 -0.005588 4 1 0 2.151876 -0.347206 0.003358 5 1 0 0.004057 -1.525707 0.008085 6 6 0 -1.231454 0.198030 -0.002273 7 1 0 -2.152545 -0.350519 -0.007731 8 1 0 -1.293485 1.270028 0.018834 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8056811 10.3055671 8.6746189 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 64.9443066709 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= 1.1710 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) = -115.822999813 A.U. after 16 cycles Convg = 0.6330D-08 -V/T = 2.0021 S**2 = 0.9772 Annihilation of the first spin contaminant: S**2 before annihilation 0.9772, after 0.7592 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000856322 0.000663087 -0.000174969 2 6 0.001358954 0.002100976 0.000218090 3 1 0.000005534 0.000183327 0.000080236 4 1 0.000143750 -0.000241150 -0.000024844 5 1 0.000222814 0.000011056 0.000608328 6 6 -0.002646600 -0.002272961 -0.001349355 7 1 0.000047283 -0.000262695 -0.000122658 8 1 0.000011942 -0.000181640 0.000765170 ------------------------------------------------------------------- Cartesian Forces: Max 0.002646600 RMS 0.000973564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003783286 RMS 0.000853181 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 5 6 7 8 Trust test= 7.69D-01 RLast= 1.19D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01571 0.01809 0.02405 0.03057 0.03076 Eigenvalues --- 0.14129 0.14888 0.16005 0.16090 0.16152 Eigenvalues --- 0.21677 0.33640 0.33873 0.34622 0.36930 Eigenvalues --- 0.38234 0.39812 0.541141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.83750050D-05. Quartic linear search produced a step of -0.18767. Iteration 1 RMS(Cart)= 0.01011931 RMS(Int)= 0.00010846 Iteration 2 RMS(Cart)= 0.00010339 RMS(Int)= 0.00002385 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62429 -0.00100 0.00126 -0.00259 -0.00133 2.62296 R2 2.02914 0.00017 0.00259 -0.00192 0.00067 2.02981 R3 2.02593 0.00013 0.00247 -0.00198 0.00049 2.02643 R4 2.03262 -0.00003 0.00263 -0.00229 0.00034 2.03296 R5 2.63289 -0.00378 -0.00337 -0.00500 -0.00837 2.62452 R6 2.02593 0.00007 -0.00198 0.00263 0.00065 2.02658 R7 2.02956 -0.00003 -0.00223 0.00273 0.00050 2.03006 A1 2.11448 0.00003 0.00039 -0.00036 0.00003 2.11451 A2 2.12036 -0.00027 -0.00046 -0.00091 -0.00137 2.11899 A3 2.04835 0.00024 0.00007 0.00127 0.00134 2.04969 A4 2.05524 0.00058 0.00023 0.00163 0.00187 2.05711 A5 2.17124 -0.00065 0.00007 -0.00215 -0.00207 2.16917 A6 2.05670 0.00008 -0.00032 0.00052 0.00020 2.05691 A7 2.12060 -0.00037 0.00010 -0.00193 -0.00190 2.11870 A8 2.11230 0.00019 -0.00234 0.00488 0.00248 2.11478 A9 2.05014 0.00019 0.00216 -0.00252 -0.00043 2.04971 D1 -3.13844 -0.00012 -0.00206 -0.00012 -0.00218 -3.14062 D2 -0.00038 0.00005 0.00121 -0.00086 0.00035 -0.00003 D3 0.00117 -0.00005 -0.00195 0.00156 -0.00040 0.00078 D4 3.13924 0.00011 0.00131 0.00082 0.00213 3.14137 D5 3.13379 -0.00003 0.01023 -0.00192 0.00831 -3.14108 D6 -0.02734 0.00060 0.00694 0.02481 0.03174 0.00440 D7 -0.01133 0.00014 0.01350 -0.00266 0.01084 -0.00049 D8 3.11072 0.00076 0.01020 0.02407 0.03427 -3.13819 Item Value Threshold Converged? Maximum Force 0.003783 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.032145 0.001800 NO RMS Displacement 0.010119 0.001200 NO Predicted change in Energy=-4.189269D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.929141 0.156064 0.054551 2 6 0 -2.541826 0.139120 0.013944 3 1 0 -4.467976 1.062051 0.260945 4 1 0 -4.504186 -0.732339 -0.118575 5 1 0 -2.056429 -0.797168 -0.198390 6 6 0 -1.739236 1.252100 0.228379 7 1 0 -0.669706 1.186197 0.185398 8 1 0 -2.167618 2.212579 0.447481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388012 0.000000 3 H 1.074129 2.150085 0.000000 4 H 1.072339 2.151246 1.834443 0.000000 5 H 2.116526 1.075793 3.079488 2.449916 0.000000 6 C 2.455035 1.388834 2.735545 3.421013 2.117131 7 H 3.420850 2.151884 3.801050 4.298421 2.450312 8 H 2.736167 2.151098 2.578791 3.801647 3.080275 6 7 8 6 C 0.000000 7 H 1.072420 0.000000 8 H 1.074261 1.834636 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 -1.227374 0.198737 -0.000104 2 6 0 -0.000372 -0.450140 0.000306 3 1 0 -1.288851 1.271105 -0.001048 4 1 0 -2.149241 -0.349052 0.000333 5 1 0 -0.000511 -1.525934 0.000339 6 6 0 1.227660 0.198548 -0.000473 7 1 0 2.149180 -0.349984 -0.000578 8 1 0 1.289938 1.270998 0.002580 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7807510 10.3508715 8.7058901 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 65.0264189108 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= 1.1156 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) = -115.823039241 A.U. after 16 cycles Convg = 0.6052D-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 -0.000468073 -0.000032929 0.000040716 2 6 0.000406502 0.000139244 -0.000090509 3 1 0.000099638 -0.000097054 -0.000006142 4 1 0.000010675 0.000046332 0.000006467 5 1 -0.000062558 0.000158521 0.000025063 6 6 0.000100003 -0.000018099 0.000199982 7 1 -0.000105465 0.000028953 -0.000013639 8 1 0.000019278 -0.000224968 -0.000161939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468073 RMS 0.000158862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000357760 RMS 0.000117551 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 5 6 7 8 9 Trust test= 9.41D-01 RLast= 4.97D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01622 0.01907 0.02494 0.03056 0.03076 Eigenvalues --- 0.14062 0.14772 0.15974 0.16113 0.16337 Eigenvalues --- 0.21736 0.33237 0.33851 0.33910 0.36967 Eigenvalues --- 0.38279 0.39330 0.545681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.47373308D-06. Quartic linear search produced a step of -0.06609. Iteration 1 RMS(Cart)= 0.00122401 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62296 0.00036 0.00009 0.00067 0.00075 2.62372 R2 2.02981 -0.00013 -0.00004 -0.00036 -0.00040 2.02941 R3 2.02643 -0.00005 -0.00003 -0.00014 -0.00017 2.02626 R4 2.03296 -0.00017 -0.00002 -0.00049 -0.00051 2.03244 R5 2.62452 -0.00016 0.00055 -0.00135 -0.00079 2.62372 R6 2.02658 -0.00011 -0.00004 -0.00015 -0.00019 2.02639 R7 2.03006 -0.00024 -0.00003 -0.00047 -0.00050 2.02956 A1 2.11451 -0.00006 0.00000 -0.00039 -0.00039 2.11412 A2 2.11899 0.00005 0.00009 0.00010 0.00019 2.11918 A3 2.04969 0.00001 -0.00009 0.00029 0.00020 2.04989 A4 2.05711 -0.00002 -0.00012 -0.00005 -0.00017 2.05694 A5 2.16917 0.00008 0.00014 0.00015 0.00029 2.16946 A6 2.05691 -0.00006 -0.00001 -0.00011 -0.00012 2.05679 A7 2.11870 0.00008 0.00013 0.00038 0.00051 2.11920 A8 2.11478 -0.00012 -0.00016 -0.00053 -0.00069 2.11408 A9 2.04971 0.00004 0.00003 0.00016 0.00019 2.04990 D1 -3.14062 -0.00002 0.00014 -0.00131 -0.00117 3.14140 D2 -0.00003 0.00000 -0.00002 0.00041 0.00038 0.00035 D3 0.00078 -0.00001 0.00003 -0.00086 -0.00084 -0.00006 D4 3.14137 0.00001 -0.00014 0.00085 0.00071 -3.14110 D5 -3.14108 0.00001 -0.00055 0.00051 -0.00004 -3.14112 D6 0.00440 -0.00011 -0.00210 -0.00330 -0.00540 -0.00100 D7 -0.00049 0.00003 -0.00072 0.00223 0.00151 0.00102 D8 -3.13819 -0.00009 -0.00227 -0.00158 -0.00385 3.14114 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.004154 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-9.441405D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.929320 0.156073 0.054629 2 6 0 -2.541614 0.139406 0.013658 3 1 0 -4.467790 1.061755 0.262209 4 1 0 -4.504375 -0.732105 -0.119063 5 1 0 -2.056366 -0.796629 -0.198765 6 6 0 -1.739062 1.251615 0.229515 7 1 0 -0.669617 1.186172 0.186267 8 1 0 -2.167973 2.212318 0.445282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388411 0.000000 3 H 1.073917 2.150037 0.000000 4 H 1.072248 2.151644 1.834295 0.000000 5 H 2.116556 1.075523 3.079132 2.450156 0.000000 6 C 2.455204 1.388414 2.735520 3.421052 2.116461 7 H 3.421125 2.151717 3.800969 4.298648 2.450066 8 H 2.735524 2.150086 2.578075 3.800905 3.079125 6 7 8 6 C 0.000000 7 H 1.072318 0.000000 8 H 1.073997 1.834430 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 1.227608 0.198567 0.000013 2 6 0 0.000004 -0.450027 0.000112 3 1 0 1.289064 1.270724 0.000001 4 1 0 2.149292 -0.349352 -0.000182 5 1 0 -0.000085 -1.525551 -0.000068 6 6 0 -1.227596 0.198579 -0.000200 7 1 0 -2.149356 -0.349348 0.000326 8 1 0 -1.289011 1.270818 0.000371 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8089627 10.3500035 8.7059848 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 65.0301190510 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= 1.1119 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) = -115.823040037 A.U. after 16 cycles Convg = 0.4605D-08 -V/T = 2.0020 S**2 = 0.9745 Annihilation of the first spin contaminant: S**2 before annihilation 0.9745, after 0.7590 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096723 -0.000014403 -0.000003673 2 6 0.000047848 -0.000069273 0.000040616 3 1 -0.000008200 0.000030670 0.000005812 4 1 -0.000000904 -0.000011529 -0.000008573 5 1 0.000007596 -0.000038404 -0.000020677 6 6 0.000083305 0.000141912 -0.000054569 7 1 -0.000042148 -0.000008056 0.000023326 8 1 0.000009227 -0.000030917 0.000017738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141912 RMS 0.000048011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109485 RMS 0.000036164 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 5 6 7 8 9 10 Trust test= 8.43D-01 RLast= 7.21D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01732 0.01928 0.02863 0.03042 0.03085 Eigenvalues --- 0.13898 0.14639 0.15878 0.16109 0.16269 Eigenvalues --- 0.21795 0.33570 0.33889 0.34656 0.35671 Eigenvalues --- 0.37365 0.39805 0.526411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.22196999D-07. Quartic linear search produced a step of -0.13251. Iteration 1 RMS(Cart)= 0.00020532 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62372 0.00011 -0.00010 0.00032 0.00022 2.62394 R2 2.02941 0.00003 0.00005 0.00004 0.00009 2.02950 R3 2.02626 0.00001 0.00002 0.00003 0.00005 2.02631 R4 2.03244 0.00004 0.00007 0.00004 0.00011 2.03255 R5 2.62372 0.00011 0.00011 0.00013 0.00024 2.62396 R6 2.02639 -0.00004 0.00003 -0.00018 -0.00016 2.02623 R7 2.02956 -0.00003 0.00007 -0.00021 -0.00014 2.02942 A1 2.11412 -0.00001 0.00005 -0.00011 -0.00006 2.11406 A2 2.11918 0.00000 -0.00003 0.00001 -0.00002 2.11917 A3 2.04989 0.00001 -0.00003 0.00010 0.00007 2.04996 A4 2.05694 -0.00001 0.00002 -0.00007 -0.00005 2.05689 A5 2.16946 -0.00001 -0.00004 -0.00002 -0.00006 2.16940 A6 2.05679 0.00002 0.00002 0.00009 0.00011 2.05689 A7 2.11920 -0.00001 -0.00007 0.00003 -0.00004 2.11917 A8 2.11408 0.00000 0.00009 -0.00018 -0.00009 2.11399 A9 2.04990 0.00001 -0.00003 0.00016 0.00013 2.05003 D1 3.14140 0.00001 0.00015 0.00019 0.00035 -3.14144 D2 0.00035 -0.00001 -0.00005 -0.00034 -0.00039 -0.00004 D3 -0.00006 0.00000 0.00011 0.00007 0.00018 0.00012 D4 -3.14110 -0.00001 -0.00009 -0.00047 -0.00056 3.14152 D5 -3.14112 -0.00001 0.00001 -0.00053 -0.00052 3.14154 D6 -0.00100 0.00003 0.00072 0.00034 0.00106 0.00006 D7 0.00102 -0.00003 -0.00020 -0.00106 -0.00127 -0.00025 D8 3.14114 0.00001 0.00051 -0.00019 0.00032 3.14146 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000673 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-8.023435D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0722 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0755 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3884 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0723 -DE/DX = 0.0 ! ! R7 R(6,8) 1.074 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.13 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.4202 -DE/DX = 0.0 ! ! A3 A(3,1,4) 117.4498 -DE/DX = 0.0 ! ! A4 A(1,2,5) 117.8541 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.3008 -DE/DX = 0.0 ! ! A6 A(5,2,6) 117.8451 -DE/DX = 0.0 ! ! A7 A(2,6,7) 121.4214 -DE/DX = 0.0 ! ! A8 A(2,6,8) 121.128 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.4505 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -180.0113 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0201 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.0033 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 180.0281 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 180.027 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -0.0571 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) 0.0584 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) 179.9743 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.929320 0.156073 0.054629 2 6 0 -2.541614 0.139406 0.013658 3 1 0 -4.467790 1.061755 0.262209 4 1 0 -4.504375 -0.732105 -0.119063 5 1 0 -2.056366 -0.796629 -0.198765 6 6 0 -1.739062 1.251615 0.229515 7 1 0 -0.669617 1.186172 0.186267 8 1 0 -2.167973 2.212318 0.445282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388411 0.000000 3 H 1.073917 2.150037 0.000000 4 H 1.072248 2.151644 1.834295 0.000000 5 H 2.116556 1.075523 3.079132 2.450156 0.000000 6 C 2.455204 1.388414 2.735520 3.421052 2.116461 7 H 3.421125 2.151717 3.800969 4.298648 2.450066 8 H 2.735524 2.150086 2.578075 3.800905 3.079125 6 7 8 6 C 0.000000 7 H 1.072318 0.000000 8 H 1.073997 1.834430 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 1.227608 0.198567 0.000013 2 6 0 0.000004 -0.450027 0.000112 3 1 0 1.289064 1.270724 0.000001 4 1 0 2.149292 -0.349352 -0.000182 5 1 0 -0.000085 -1.525551 -0.000068 6 6 0 -1.227596 0.198579 -0.000200 7 1 0 -2.149356 -0.349348 0.000326 8 1 0 -1.289011 1.270818 0.000371 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8089627 10.3500035 8.7059848 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -11.17295 -11.17268 -11.16511 -1.07199 -0.94489 Alpha occ. eigenvalues -- -0.75875 -0.65684 -0.60323 -0.54000 -0.50760 Alpha occ. eigenvalues -- -0.46079 -0.33664 Alpha virt. eigenvalues -- 0.23155 0.28172 0.30867 0.32956 0.37780 Alpha virt. eigenvalues -- 0.39120 0.53012 0.58439 0.87937 0.90289 Alpha virt. eigenvalues -- 0.94266 1.00443 1.02674 1.08352 1.12330 Alpha virt. eigenvalues -- 1.12846 1.30906 1.34488 1.38287 1.41035 Alpha virt. eigenvalues -- 1.56119 1.60754 1.73852 1.82615 2.07176 Beta occ. eigenvalues -- -11.18021 -11.15334 -11.15308 -1.05749 -0.86919 Beta occ. eigenvalues -- -0.74873 -0.64759 -0.59273 -0.52854 -0.50412 Beta occ. eigenvalues -- -0.40720 Beta virt. eigenvalues -- 0.13005 0.27095 0.28821 0.31854 0.34897 Beta virt. eigenvalues -- 0.38797 0.39230 0.53169 0.59066 0.88562 Beta virt. eigenvalues -- 0.90768 1.00468 1.03569 1.09287 1.10782 Beta virt. eigenvalues -- 1.11226 1.13332 1.31477 1.35478 1.38391 Beta virt. eigenvalues -- 1.41732 1.56677 1.61110 1.74689 1.86437 Beta virt. eigenvalues -- 2.06961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343546 0.386997 0.392814 0.389388 -0.036108 -0.089437 2 C 0.386997 5.309749 -0.051654 -0.045923 0.398698 0.386970 3 H 0.392814 -0.051654 0.465832 -0.020258 0.001809 0.001490 4 H 0.389388 -0.045923 -0.020258 0.463688 -0.001182 0.002234 5 H -0.036108 0.398698 0.001809 -0.001182 0.444015 -0.036124 6 C -0.089437 0.386970 0.001490 0.002234 -0.036124 5.343589 7 H 0.002233 -0.045920 0.000019 -0.000043 -0.001182 0.389384 8 H 0.001491 -0.051658 0.001595 0.000019 0.001810 0.392806 7 8 1 C 0.002233 0.001491 2 C -0.045920 -0.051658 3 H 0.000019 0.001595 4 H -0.000043 0.000019 5 H -0.001182 0.001810 6 C 0.389384 0.392806 7 H 0.463696 -0.020255 8 H -0.020255 0.465858 Mulliken atomic charges: 1 1 C -0.390924 2 C -0.287259 3 H 0.208354 4 H 0.212077 5 H 0.228263 6 C -0.390913 7 H 0.212067 8 H 0.208335 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.029507 2 C -0.058996 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.029489 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 1.159681 -0.008412 -0.018442 -0.018089 -0.004157 -0.030226 2 C -0.008412 -0.881307 0.002702 0.002570 0.015423 -0.008414 3 H -0.018442 0.002702 -0.072370 0.002513 -0.000001 0.000024 4 H -0.018089 0.002570 0.002513 -0.074768 0.000210 -0.000020 5 H -0.004157 0.015423 -0.000001 0.000210 0.050401 -0.004159 6 C -0.030226 -0.008414 0.000024 -0.000020 -0.004159 1.159700 7 H -0.000020 0.002570 -0.000010 0.000005 0.000210 -0.018088 8 H 0.000024 0.002703 -0.000069 -0.000010 -0.000001 -0.018442 7 8 1 C -0.000020 0.000024 2 C 0.002570 0.002703 3 H -0.000010 -0.000069 4 H 0.000005 -0.000010 5 H 0.000210 -0.000001 6 C -0.018088 -0.018442 7 H -0.074775 0.002513 8 H 0.002513 -0.072379 Mulliken atomic spin densities: 1 1 C 1.080359 2 C -0.872165 3 H -0.085652 4 H -0.087588 5 H 0.057926 6 C 1.080375 7 H -0.087596 8 H -0.085659 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 179.1579 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0292 Z= 0.0006 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7679 YY= -17.6638 ZZ= -22.3671 XY= 0.0003 XZ= -0.0019 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4984 YY= 1.6025 ZZ= -3.1008 XY= 0.0003 XZ= -0.0019 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= 0.4366 ZZZ= 0.0007 XYY= 0.0001 XXY= -0.9621 XXZ= 0.0021 XZZ= 0.0003 YZZ= -0.0200 YYZ= 0.0007 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9451 YYYY= -45.4711 ZZZZ= -23.3124 XXXY= 0.0014 XXXZ= -0.0093 YYYX= 0.0006 YYYZ= 0.0022 ZZZX= -0.0023 ZZZY= 0.0007 XXYY= -34.6731 XXZZ= -35.6029 YYZZ= -13.2311 XXYZ= 0.0006 YYXZ= -0.0018 ZZXY= 0.0002 N-N= 6.503011905098D+01 E-N=-3.990607178451D+02 KE= 1.155880916793D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18464 207.57315 74.06726 69.23895 2 C(13) -0.16271 -182.91791 -65.26966 -61.01485 3 H(1) -0.02146 -95.92557 -34.22863 -31.99733 4 H(1) -0.02193 -98.02733 -34.97859 -32.69840 5 H(1) 0.01482 66.23906 23.63574 22.09497 6 C(13) 0.18466 207.59205 74.07400 69.24525 7 H(1) -0.02193 -98.03416 -34.98102 -32.70068 8 H(1) -0.02146 -95.93133 -34.23068 -31.99925 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.367566 -0.365480 0.733046 2 Atom 0.260023 0.218495 -0.478518 3 Atom -0.055475 0.067062 -0.011587 4 Atom 0.032169 -0.022624 -0.009545 5 Atom 0.042082 -0.037900 -0.004183 6 Atom -0.367569 -0.365474 0.733043 7 Atom 0.032175 -0.022624 -0.009550 8 Atom -0.055469 0.067061 -0.011592 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.014915 0.000178 -0.000035 2 Atom 0.000004 0.000057 0.000010 3 Atom 0.003694 0.000012 0.000001 4 Atom -0.063086 -0.000009 0.000010 5 Atom -0.000010 0.000007 -0.000018 6 Atom 0.014917 0.000132 -0.000097 7 Atom 0.063081 -0.000046 -0.000033 8 Atom -0.003688 0.000001 0.000060 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3815 -51.190 -18.266 -17.075 0.7313 0.6820 -0.0001 1 C(13) Bbb -0.3516 -47.178 -16.834 -15.737 -0.6820 0.7313 0.0001 Bcc 0.7330 98.368 35.100 32.812 0.0002 0.0000 1.0000 Baa -0.4785 -64.213 -22.913 -21.419 -0.0001 0.0000 1.0000 2 C(13) Bbb 0.2185 29.320 10.462 9.780 -0.0001 1.0000 0.0000 Bcc 0.2600 34.893 12.451 11.639 1.0000 0.0001 0.0001 Baa -0.0556 -29.658 -10.583 -9.893 0.9995 -0.0301 -0.0003 3 H(1) Bbb -0.0116 -6.182 -2.206 -2.062 0.0003 0.0000 1.0000 Bcc 0.0672 35.840 12.789 11.955 0.0301 0.9995 0.0000 Baa -0.0640 -34.150 -12.186 -11.391 0.5485 0.8362 -0.0001 4 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 0.0002 0.0000 1.0000 Bcc 0.0736 39.243 14.003 13.090 0.8362 -0.5485 -0.0002 Baa -0.0379 -20.221 -7.215 -6.745 0.0001 1.0000 0.0005 5 H(1) Bbb -0.0042 -2.232 -0.796 -0.744 -0.0001 -0.0005 1.0000 Bcc 0.0421 22.453 8.012 7.490 1.0000 -0.0001 0.0001 Baa -0.3815 -51.190 -18.266 -17.075 0.7315 -0.6819 -0.0001 6 C(13) Bbb -0.3516 -47.177 -16.834 -15.737 0.6819 0.7315 0.0000 Bcc 0.7330 98.367 35.100 32.812 0.0001 -0.0001 1.0000 Baa -0.0640 -34.147 -12.185 -11.390 -0.5485 0.8362 0.0001 7 H(1) Bbb -0.0096 -5.096 -1.818 -1.700 0.0006 0.0003 1.0000 Bcc 0.0736 39.243 14.003 13.090 0.8362 0.5485 -0.0007 Baa -0.0556 -29.655 -10.582 -9.892 0.9995 0.0301 -0.0001 8 H(1) Bbb -0.0116 -6.185 -2.207 -2.063 0.0001 -0.0008 1.0000 Bcc 0.0672 35.840 12.789 11.955 -0.0301 0.9995 0.0008 --------------------------------------------------------------------------------- 1|1|UNPC-UNK|FOpt|UHF|3-21G|C3H5(2)|PCUSER|15-Feb-2011|0||# opt hf/3-2 1g geom=connectivity||Allyl Fragment Optimisation||0,2|C,-3.9293202241 ,0.1560733699,0.0546294722|C,-2.5416142765,0.1394056006,0.0136582694|H ,-4.4677901741,1.0617546378,0.2622088528|H,-4.5043745178,-0.732104508, -0.1190632949|H,-2.0563657924,-0.796628926,-0.198764876|C,-1.739062453 2,1.2516146308,0.2295146045|H,-0.6696170125,1.1861722202,0.1862671267| H,-2.1679729095,2.2123175246,0.4452824353||Version=IA32W-G03RevE.01|St ate=2-A|HF=-115.82304|S2=0.97452|S2-1=0.|S2A=0.758964|RMSD=4.605e-009| RMSF=4.801e-005|Thermal=0.|Dipole=0.0051617,-0.0099515,-0.0024915|PG=C 01 [X(C3H5)]||@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 17:23:22 2011.