diff --git a/test/examples/SIF4_GAS.LOG b/test/examples/SIF4_GAS.LOG new file mode 100644 index 0000000000000000000000000000000000000000..7a99cadda99830b008adca7af8fe2c4b3057a4e9 --- /dev/null +++ b/test/examples/SIF4_GAS.LOG @@ -0,0 +1,357 @@ + Entering Gaussian System, Link 0=g03 + Input=sif4_gas.com + Output=sif4_gas.log + Initial command: + /home/gaussian/g03/l1.exe /home1/scr/jam31/Gau-18966.inp -scrdir=/home1/scr/jam31/ + Entering Link 1 = /home/gaussian/g03/l1.exe PID= 18967. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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. + + The following legend is applicable only to US Government + contracts under DFARS: + + RESTRICTED RIGHTS LEGEND + + Use, duplication or disclosure by the US Government is subject + to restrictions as set forth in subparagraph (c)(1)(ii) of the + Rights in Technical Data and Computer Software clause at DFARS + 252.227-7013. + + Gaussian, Inc. + Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is subject + to restrictions as set forth in subparagraph (c) of the + Commercial Computer Software - Restricted Rights clause at FAR + 52.227-19. + + Gaussian, Inc. + Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 03, Revision B.05, + 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, + 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., Pittsburgh PA, 2003. + + ********************************************** + Gaussian 03: x86-Linux-G03RevB.05 24-Oct-2003 + 20-Apr-2004 + ********************************************** + %Mem=24MW + ------------------------------------------------- + #T PBEPBE/LanL2DZ PSEUDO=LANL2 pop=ChelpG GFInput + ------------------------------------------------- + -------- + SiF4 gas + -------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Si 0 0. 0. 0. + F1 0 a a a + F2 0 -a -a a + F3 0 a -a -a + F4 0 -a a -a + Variables: + a 0.8893 + + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Si 0.000000 + 2 F 1.540317 0.000000 + 3 F 1.540317 2.515327 0.000000 + 4 F 1.540317 2.515327 2.515327 0.000000 + 5 F 1.540317 2.515327 2.515327 2.515327 0.000000 + Framework group TD[O(Si),4C3(F)] + Deg. of freedom 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 9 0 0.889302 0.889302 0.889302 + 3 9 0 -0.889302 -0.889302 0.889302 + 4 9 0 0.889302 -0.889302 -0.889302 + 5 9 0 -0.889302 0.889302 -0.889302 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.2044692 4.2044692 4.2044692 + AO basis set in the form of general basis input: + 1 0 + S 2 1.00 0.000000000000 + 0.1222000000D+01 -0.5707339030D+00 + 0.2595000000D+00 0.1282382607D+01 + S 1 1.00 0.000000000000 + 0.9310000000D-01 0.1000000000D+01 + P 2 1.00 0.000000000000 + 0.2580000000D+01 -0.7772499747D-01 + 0.2984000000D+00 0.1019786967D+01 + P 1 1.00 0.000000000000 + 0.8850000000D-01 0.1000000000D+01 + **** + 2 0 + S 7 1.00 0.000000000000 + 0.9995000000D+04 0.1165998577D-02 + 0.1506000000D+04 0.8875989168D-02 + 0.3503000000D+03 0.4237994828D-01 + 0.1041000000D+03 0.1429288256D+00 + 0.3484000000D+02 0.3553715663D+00 + 0.1222000000D+02 0.4620844361D+00 + 0.4369000000D+01 0.1408478281D+00 + S 2 1.00 0.000000000000 + 0.1222000000D+02 -0.1484519214D+00 + 0.1208000000D+01 0.1055269442D+01 + S 1 1.00 0.000000000000 + 0.3634000000D+00 0.1000000000D+01 + P 4 1.00 0.000000000000 + 0.4436000000D+02 0.2087600240D-01 + 0.1008000000D+02 0.1301070149D+00 + 0.2996000000D+01 0.3961660455D+00 + 0.9383000000D+00 0.6204040713D+00 + P 1 1.00 0.000000000000 + 0.2733000000D+00 0.1000000000D+01 + **** + 3 0 + S 7 1.00 0.000000000000 + 0.9995000000D+04 0.1165998577D-02 + 0.1506000000D+04 0.8875989168D-02 + 0.3503000000D+03 0.4237994828D-01 + 0.1041000000D+03 0.1429288256D+00 + 0.3484000000D+02 0.3553715663D+00 + 0.1222000000D+02 0.4620844361D+00 + 0.4369000000D+01 0.1408478281D+00 + S 2 1.00 0.000000000000 + 0.1222000000D+02 -0.1484519214D+00 + 0.1208000000D+01 0.1055269442D+01 + S 1 1.00 0.000000000000 + 0.3634000000D+00 0.1000000000D+01 + P 4 1.00 0.000000000000 + 0.4436000000D+02 0.2087600240D-01 + 0.1008000000D+02 0.1301070149D+00 + 0.2996000000D+01 0.3961660455D+00 + 0.9383000000D+00 0.6204040713D+00 + P 1 1.00 0.000000000000 + 0.2733000000D+00 0.1000000000D+01 + **** + 4 0 + S 7 1.00 0.000000000000 + 0.9995000000D+04 0.1165998577D-02 + 0.1506000000D+04 0.8875989168D-02 + 0.3503000000D+03 0.4237994828D-01 + 0.1041000000D+03 0.1429288256D+00 + 0.3484000000D+02 0.3553715663D+00 + 0.1222000000D+02 0.4620844361D+00 + 0.4369000000D+01 0.1408478281D+00 + S 2 1.00 0.000000000000 + 0.1222000000D+02 -0.1484519214D+00 + 0.1208000000D+01 0.1055269442D+01 + S 1 1.00 0.000000000000 + 0.3634000000D+00 0.1000000000D+01 + P 4 1.00 0.000000000000 + 0.4436000000D+02 0.2087600240D-01 + 0.1008000000D+02 0.1301070149D+00 + 0.2996000000D+01 0.3961660455D+00 + 0.9383000000D+00 0.6204040713D+00 + P 1 1.00 0.000000000000 + 0.2733000000D+00 0.1000000000D+01 + **** + 5 0 + S 7 1.00 0.000000000000 + 0.9995000000D+04 0.1165998577D-02 + 0.1506000000D+04 0.8875989168D-02 + 0.3503000000D+03 0.4237994828D-01 + 0.1041000000D+03 0.1429288256D+00 + 0.3484000000D+02 0.3553715663D+00 + 0.1222000000D+02 0.4620844361D+00 + 0.4369000000D+01 0.1408478281D+00 + S 2 1.00 0.000000000000 + 0.1222000000D+02 -0.1484519214D+00 + 0.1208000000D+01 0.1055269442D+01 + S 1 1.00 0.000000000000 + 0.3634000000D+00 0.1000000000D+01 + P 4 1.00 0.000000000000 + 0.4436000000D+02 0.2087600240D-01 + 0.1008000000D+02 0.1301070149D+00 + 0.2996000000D+01 0.3961660455D+00 + 0.9383000000D+00 0.6204040713D+00 + P 1 1.00 0.000000000000 + 0.2733000000D+00 0.1000000000D+01 + **** + + 44 basis functions, 112 primitive gaussians, 44 cartesian basis functions + 20 alpha electrons 20 beta electrons + nuclear repulsion energy 151.7165268976 Hartrees. + NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 Big=F + 24 Symmetry operations used in ECPInt. + ECPInt: NShTT= 300 NPrTT= 2325 LenC2= 295 LenP2D= 1629. + LDataN: DoStor=F MaxTD1= 3 Len= 28 + LDataN: DoStor=T MaxTD1= 3 Len= 28 + Harris functional with IExCor= 1009 diagonalized for initial guess. + ExpMin= 8.85D-02 ExpMax= 9.99D+03 ExpMxC= 3.50D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + HarFok: IExCor=1009 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Initial guess orbital symmetries: + Occupied (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) + (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) + (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) + (T2) (T2) (A1) (A1) + The electronic state of the initial guess is 1-A1. + Warning! Cutoffs for single-point calculations used. + SCF Done: E(RPBE-PBE) = -403.051579826 A.U. after 5 cycles + Convg = 0.1025D-05 -V/T = 2.0084 + S**2 = 0.0000 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) + (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) + (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) + (T2) (T2) (A1) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -24.33145 -24.33145 -24.33145 -24.33145 -1.21961 + Alpha occ. eigenvalues -- -1.17210 -1.17210 -1.17210 -0.57256 -0.51540 + Alpha occ. eigenvalues -- -0.51540 -0.51540 -0.44378 -0.44378 -0.43674 + Alpha occ. eigenvalues -- -0.43674 -0.43674 -0.40622 -0.40622 -0.40622 + Alpha virt. eigenvalues -- -0.04847 0.05339 0.05339 0.05339 0.31204 + Alpha virt. eigenvalues -- 0.31204 0.31204 0.47744 0.60155 0.60155 + Alpha virt. eigenvalues -- 0.74416 0.74416 0.74416 0.84887 0.84887 + Alpha virt. eigenvalues -- 0.84887 0.99820 0.99820 0.99820 1.65027 + Alpha virt. eigenvalues -- 1.65027 1.65027 1.91195 9.44150 + Condensed to atoms (all electrons): + Mulliken atomic charges: + 1 + 1 Si 1.743295 + 2 F -0.435824 + 3 F -0.435824 + 4 F -0.435824 + 5 F -0.435824 + Sum of Mulliken charges= 0.00000 + Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 Si 1.743295 + 2 F -0.435824 + 3 F -0.435824 + 4 F -0.435824 + 5 F -0.435824 + Sum of Mulliken charges= 0.00000 + Electronic spatial extent (au): <R**2>= 379.3118 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Breneman (CHELPG) radii used. + Generate Potential Derived Charges using the Breneman model, NDens= 1. + Grid spacing= 0.300 Box extension= 2.800 + NStep X,Y,Z= 26 26 26 Total possible points= 17576 + Number of Points to Fit= 5836 + + ********************************************************************** + + Electrostatic Properties Using The SCF Density + + ********************************************************************** + + Atomic Center 1 is at 0.000000 0.000000 0.000000 + Atomic Center 2 is at 0.889302 0.889302 0.889302 + Atomic Center 3 is at -0.889302 -0.889302 0.889302 + Atomic Center 4 is at 0.889302 -0.889302 -0.889302 + Atomic Center 5 is at -0.889302 0.889302 -0.889302 + 5836 points will be used for fitting atomic charges + Fitting point charges to eletrostatic potential + Charges from ESP fit, RMS= 0.00087 RRMS= 0.06206: + Charge= 0.00000 Dipole= 0.0000 0.0000 0.0000 Tot= 0.0000 + 1 + 1 Si 2.005234 + 2 F -0.501308 + 3 F -0.501308 + 4 F -0.501308 + 5 F -0.501308 + ----------------------------------------------------------------- + + Electrostatic Properties (Atomic Units) + + ----------------------------------------------------------------- + Center Electric -------- Electric Field -------- + Potential X Y Z + ----------------------------------------------------------------- + 1 Atom -1.687646 + 2 Atom -26.495584 + 3 Atom -26.495584 + 4 Atom -26.495584 + 5 Atom -26.495584 + ----------------------------------------------------------------- + 1\1\GINC-H09\SP\RPBEPBE\LANL2DZ\F4Si1\JAM31\20-Apr-2004\0\\#T PBEPBE/L + ANL2DZ PSEUDO=LANL2 POP=CHELPG GFINPUT\\SiF4 gas\\0,1\Si,0,0.,0.,0.\F, + 0,0.8893024,0.8893024,0.8893024\F,0,-0.8893024,-0.8893024,0.8893024\F, + 0,0.8893024,-0.8893024,-0.8893024\F,0,-0.8893024,0.8893024,-0.8893024\ + \Version=x86-Linux-G03RevB.05\State=1-A1\HF=-403.0515798\RMSD=1.025e-0 + 6\Dipole=0.,0.,0.\PG=TD [O(Si1),4C3(F1)]\\@ + + + "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" + SAID THE RED QUEEN, IMMENSELY PROUD. + + -- LEWIS CARROLL + Job cpu time: 0 days 0 hours 0 minutes 7.3 seconds. + File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 + Normal termination of Gaussian 03 at Tue Apr 20 19:03:42 2004. diff --git a/test/examples/al.inp b/test/examples/al.inp new file mode 100644 index 0000000000000000000000000000000000000000..354b5742d27fbda9299cfe49ea244e5cdcf6cbef --- /dev/null +++ b/test/examples/al.inp @@ -0,0 +1,12 @@ +%mem=24000000 +#ROHF/6-311G* + +atom calc +casno=7429905 +method=9 +basis=7 + +0 2 +Al + + diff --git a/test/examples/al.out b/test/examples/al.out new file mode 100644 index 0000000000000000000000000000000000000000..ecca0ab0d2b05bb1f8577a6aafdc9edf9863eea3 --- /dev/null +++ b/test/examples/al.out @@ -0,0 +1,217 @@ + Entering Gaussian System, Link 0=g98 + Initial command: + /usr/local/apps/g98/g98/l1.exe /wrk/rdj3/Gau-12985.inp -scrdir=/wrk/rdj3/ + Entering Link 1 = /usr/local/apps/g98/g98/l1.exe PID= 12986. + + Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. + All Rights Reserved. + + This is part of the Gaussian(R) 98 program. It is based on + the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983 + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under DFARS: + + RESTRICTED RIGHTS LEGEND + + Use, duplication or disclosure by the US Government is subject + to restrictions as set forth in subparagraph (c)(1)(ii) of the + Rights in Technical Data and Computer Software clause at DFARS + 252.227-7013. + + Gaussian, Inc. + Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is subject + to restrictions as set forth in subparagraph (c) of the + Commercial Computer Software - Restricted Rights clause at FAR + 52.227-19. + + Gaussian, Inc. + Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 98, Revision A.4, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., + R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, + A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, + V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, + S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, + K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, + J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, + A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, + D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, + C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, + M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, + E. S. Replogle, and J. A. Pople, + Gaussian, Inc., Pittsburgh PA, 1998. + + ********************************************* + Gaussian 98: x86-Linux-G98RevA.4 11-Sep-1998 + 18-Jul-2000 + ********************************************* + %mem=24000000 + ------------- + #ROHF/6-311G* + ------------- + 1/38=1/1; + 2/17=6,18=5/2; + 3/5=4,6=6,7=1,11=2,25=1,30=1/1,2,3; + 4/7=6/1; + 5/5=2,32=1,38=4/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 99/5=1,9=1/99; + ----------------------- + atom calc casno=7429905 + ----------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Al + ------------------------------------------------------------------------ + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + ------------------------------------------------------------------------ + 1 1 Al + ------------------------------------------------------------------------ + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 13 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Symmetry turned off: + Atomic calculation. + Stoichiometry Al(2) + Framework group KH + Deg. of freedom 0 + Full point group KH NOp 1 + Standard basis: 6-311G(d) (5D, 7F) + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + 26 basis functions 46 primitive gaussians + 7 alpha electrons 6 beta electrons + nuclear repulsion energy 0.0000000000 Hartrees. + One-electron integrals computed using PRISM. + NBasis= 26 RedAO= T NBF= 26 + NBsUse= 26 1.00D-04 NBFU= 26 + Projected CNDO Guess. + Requested convergence on RMS density matrix=1.00D-04 within 64 cycles. + Requested convergence on MAX density matrix=1.00D-02. + Requested convergence on energy=5.00D-05. + Keep R1 and R2 integrals in memory in canonical form, NReq= 580172. + SCF Done: E(ROHF) = -241.869965540 A.U. after 6 cycles + Convg = 0.2715D-04 -V/T = 2.0002 + S**2 = 0.7500 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -58.50156 -4.90822 -3.21733 -3.21733 -3.21385 + Alpha occ. eigenvalues -- -0.38273 -0.04455 + Alpha virt. eigenvalues -- 0.01981 0.01981 0.17803 0.19123 0.19123 + Alpha virt. eigenvalues -- 0.26979 0.65742 0.65742 0.65877 0.65877 + Alpha virt. eigenvalues -- 0.65935 0.84766 0.84766 0.85418 4.41849 + Alpha virt. eigenvalues -- 8.63326 8.63326 8.63511 122.50603 + Condensed to atoms (all electrons): + 1 + 1 Al 13.000000 + Total atomic charges: + 1 + 1 Al 0.000000 + Sum of Mulliken charges= 0.00000 + Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 Al 0.000000 + Sum of Mulliken charges= 0.00000 + Atomic-Atomic Spin Densities. + 1 + 1 Al 1.000000 + Total atomic spin densities: + 1 + 1 Al 1.000000 + Sum of Mulliken spin densities= 1.00000 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Al(27) 0.00000 0.00000 0.00000 0.00000 + Electronic spatial extent (au): <R**2>= 33.3402 + Charge= 0.0000 electrons + Dipole moment (Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (Debye-Ang): + XX= -19.9441 YY= -12.4500 ZZ= -12.4500 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (Debye-Ang**3): + XXXX= -73.0035 YYYY= -27.6779 ZZZZ= -27.6779 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -16.7802 XXZZ= -16.7802 YYZZ= -9.2260 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 0.000000000000D+00 E-N=-5.784395170191D+02 KE= 2.418204398905D+02 + 1\1\GINC-QCHEM5\SP\ROHF\6-311G(d)\Al1(2)\RDJ3\18-Jul-2000\0\\#ROHF/6-3 + 11G*\\atom calc casno=7429905\\0,2\Al\\Version=x86-Linux-G98RevA.4\HF= + -241.8699655\RMSD=2.715e-05\Dipole=0.,0.,0.\PG=KH\\@ + + + THE IRISH PIG + 'TWAS AN EVENING IN NOVEMBER, + AS I VERY WELL REMEMBER + I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, + BUT MY KNEES WERE ALL A'FLUTTER + SO I LANDED IN THE GUTTER, + AND A PIG CAME UP AND LAY DOWN BY MY SIDE. + + YES, I LAY THERE IN THE GUTTER + THINKING THOUGHTS I COULD NOT UTTER + WHEN A COLLEEN PASSING BY DID SOFTLY SAY, + 'YE CAN TELL A MAN THAT BOOZES + BY THE COMPANY THAT HE CHOOSES.' - + AT THAT, THE PIG GOT UP AND WALKED AWAY! + -- THE ECONOMIST, AUGUST 23, 1986 + Job cpu time: 0 days 0 hours 0 minutes 21.3 seconds. + File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 5 Scr= 1 + Normal termination of Gaussian 98. diff --git a/test/examples/m61b5.inp b/test/examples/m61b5.inp new file mode 100644 index 0000000000000000000000000000000000000000..3e143653503989c8aaccdb4d23896791086dfe51 --- /dev/null +++ b/test/examples/m61b5.inp @@ -0,0 +1,15 @@ +%mem=36000000 +#PBEPBE/cc-pVDZ opt=z-matrix freq + +Al2+ +casno=32752946 +method=61 +basis=5 + +1 2 +Al +Al 1 r + +r 2.75 + + diff --git a/test/examples/m61b5.out b/test/examples/m61b5.out new file mode 100644 index 0000000000000000000000000000000000000000..ad295a50a770e25c899b0b502077f8c056db601b --- /dev/null +++ b/test/examples/m61b5.out @@ -0,0 +1,2536 @@ + Entering Link 1 = C:\G03W\l1.exe PID= 1436. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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. + + The following legend is applicable only to US Government + contracts under DFARS: + + RESTRICTED RIGHTS LEGEND + + Use, duplication or disclosure by the US Government is subject + to restrictions as set forth in subparagraph (c)(1)(ii) of the + Rights in Technical Data and Computer Software clause at DFARS + 252.227-7013. + + Gaussian, Inc. + Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is subject + to restrictions as set forth in subparagraph (c) of the + Commercial Computer Software - Restricted Rights clause at FAR + 52.227-19. + + Gaussian, Inc. + Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 03, Revision B.05, + 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, + 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., Pittsburgh PA, 2003. + + ********************************************** + Gaussian 03: x86-Win32-G03RevB.05 8-Nov-2003 + 22-May-2008 + ********************************************** + %mem=36000000 + --------------------------------- + #PBEPBE/cc-pVDZ opt=z-matrix freq + --------------------------------- + 1/10=7,14=-1,18=40,26=3,38=1/1,3; + 2/17=6,18=5,29=3,40=1/2; + 3/5=16,11=2,16=1,25=1,30=1,74=1009/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/29=1/1,2,3,16; + 1/10=7,14=-1,18=40/3(1); + 99//99; + 2/29=3/2; + 3/5=16,11=2,16=1,25=1,30=1,74=1009/1,2,3; + 4/5=5,16=3/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/14=-1,18=40/3(-5); + 2/29=3/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + Leave Link 1 at Thu May 22 13:34:30 2008, MaxMem= 36000000 cpu: 1.0 + (Enter C:\G03W\l101.exe) + ------------------------------------- + Al2+ casno=32752946 method=61 basis=5 + ------------------------------------- + Symbolic Z-matrix: + Charge = 1 Multiplicity = 2 + Al + Al 1 r + Variables: + r 2.75 + + Isotopes and Nuclear Properties: + + Atom 1 2 + IAtWgt= 27 27 + AtmWgt= 26.9815413 26.9815413 + IAtSpn= 5 5 + AtZEff= 0.0000000 0.0000000 + AtQMom= 14.0000000 14.0000000 + AtGFac= 3.6415040 3.6415040 + Leave Link 101 at Thu May 22 13:34:31 2008, MaxMem= 36000000 cpu: 1.0 + (Enter C:\G03W\l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + ---------------------- ---------------------- + ! Name Value Derivative information (Atomic Units) ! + ------------------------------------------------------------------------ + ! r 2.75 estimate D2E/DX2 ! + ------------------------------------------------------------------------ + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 + Number of steps in this run= 20 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu May 22 13:34:31 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l202.exe) + ------------------------------------------------------------------------ + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + ------------------------------------------------------------------------ + 1 1 Al + 2 2 Al 1 2.750000( 1) + ------------------------------------------------------------------------ + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 13 0 0.000000 0.000000 0.000000 + 2 13 0 0.000000 0.000000 2.750000 + --------------------------------------------------------------------- + Stoichiometry Al2(1+,2) + Framework group D*H[C*(Al.Al)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 13 0 0.000000 0.000000 1.375000 + 2 13 0 0.000000 0.000000 -1.375000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 4.9535329 4.9535329 + Leave Link 202 at Thu May 22 13:34:32 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + There are 9 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 36 basis functions, 146 primitive gaussians, 38 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 32.5203448010 Hartrees. + IExCor=1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 Big=F + Leave Link 301 at Thu May 22 13:34:33 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 36 RedAO= T NBF= 9 1 4 4 1 9 4 4 + NBsUse= 36 1.00D-06 NBFU= 9 1 4 4 1 9 4 4 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. + NRdTot= 116 NPtTot= 14728 NUsed= 15255 NTot= 15271 + NSgBfM= 38 38 38 38. + Leave Link 302 at Thu May 22 13:34:34 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu May 22 13:34:34 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l401.exe) + Harris functional with IExCor= 1009 diagonalized for initial guess. + ExpMin= 5.99D-02 ExpMax= 6.42D+04 ExpMxC= 2.19D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + HarFok: IExCor=1009 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Harris En= -484.348753419131 + Initial guess orbital symmetries: + Alpha Orbitals: + Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) + Virtual (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) + (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) + (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) + Beta Orbitals: + Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) + Virtual (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) + (PIU) (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (PIG) + (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 2-SGG. + <S**2> of initial guess= 0.7500 + Leave Link 401 at Thu May 22 13:34:35 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l502.exe) + UHF open shell SCF: + 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. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 15254 words used for storage of precomputed grid. + Keep R1 integrals in memory in canonical form, NReq= 771360. + IEnd= 37536 IEndB= 37536 NGot= 36000000 MDV= 35705662 + LenX= 35705662 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -484.263784004524 + DIIS: error= 9.70D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -484.263784004524 IErMin= 1 ErrMin= 9.70D-03 + ErrMax= 9.70D-03 EMaxC= 1.00D-01 BMatC= 8.84D-03 BMatP= 8.84D-03 + IDIUse=3 WtCom= 9.03D-01 WtEn= 9.70D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.008 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + GapD= 0.008 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=7.29D-03 MaxDP=1.08D-01 OVMax= 1.03D-01 + + Cycle 2 Pass 0 IDiag 1: + E= -484.266202050315 Delta-E= -0.002418045791 Rises=F Damp=T + DIIS: error= 6.69D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -484.266202050315 IErMin= 2 ErrMin= 6.69D-03 + ErrMax= 6.69D-03 EMaxC= 1.00D-01 BMatC= 3.92D-03 BMatP= 8.84D-03 + IDIUse=3 WtCom= 9.33D-01 WtEn= 6.69D-02 + Coeff-Com: -0.173D+01 0.273D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.162D+01 0.262D+01 + Gap= 0.013 Goal= None Shift= 0.000 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=4.27D-03 MaxDP=5.80D-02 DE=-2.42D-03 OVMax= 3.46D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -484.272111984012 Delta-E= -0.005909933696 Rises=F Damp=F + DIIS: error= 1.05D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -484.272111984012 IErMin= 3 ErrMin= 1.05D-03 + ErrMax= 1.05D-03 EMaxC= 1.00D-01 BMatC= 7.27D-05 BMatP= 3.92D-03 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.05D-02 + Coeff-Com: -0.329D+00 0.473D+00 0.856D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.326D+00 0.468D+00 0.858D+00 + Gap= 0.013 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=4.04D-04 MaxDP=4.22D-03 DE=-5.91D-03 OVMax= 8.04D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -484.272177250908 Delta-E= -0.000065266897 Rises=F Damp=F + DIIS: error= 2.59D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -484.272177250908 IErMin= 4 ErrMin= 2.59D-04 + ErrMax= 2.59D-04 EMaxC= 1.00D-01 BMatC= 5.18D-06 BMatP= 7.27D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 + Coeff-Com: 0.109D+00-0.171D+00 0.802D-01 0.982D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.109D+00-0.170D+00 0.800D-01 0.982D+00 + Gap= 0.014 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=9.33D-05 MaxDP=1.09D-03 DE=-6.53D-05 OVMax= 2.29D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -484.272182354985 Delta-E= -0.000005104077 Rises=F Damp=F + DIIS: error= 3.40D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -484.272182354985 IErMin= 5 ErrMin= 3.40D-05 + ErrMax= 3.40D-05 EMaxC= 1.00D-01 BMatC= 6.98D-08 BMatP= 5.18D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.109D-02-0.366D-02-0.227D-01-0.745D-02 0.103D+01 + Coeff: 0.109D-02-0.366D-02-0.227D-01-0.745D-02 0.103D+01 + Gap= 0.014 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=1.44D-05 MaxDP=1.74D-04 DE=-5.10D-06 OVMax= 3.66D-04 + + Cycle 6 Pass 0 IDiag 1: + E= -484.272182441248 Delta-E= -0.000000086263 Rises=F Damp=F + DIIS: error= 1.88D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -484.272182441248 IErMin= 6 ErrMin= 1.88D-06 + ErrMax= 1.88D-06 EMaxC= 1.00D-01 BMatC= 1.80D-10 BMatP= 6.98D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.276D-03 0.526D-03 0.233D-05-0.236D-02-0.338D-01 0.104D+01 + Coeff: -0.276D-03 0.526D-03 0.233D-05-0.236D-02-0.338D-01 0.104D+01 + Gap= 0.014 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=7.82D-07 MaxDP=8.42D-06 DE=-8.63D-08 OVMax= 1.91D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -484.272166202967 Delta-E= 0.000016238280 Rises=F Damp=F + DIIS: error= 4.99D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -484.272166202967 IErMin= 1 ErrMin= 4.99D-05 + ErrMax= 4.99D-05 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 1.17D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.014 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=7.82D-07 MaxDP=8.42D-06 DE= 1.62D-05 OVMax= 3.10D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -484.272166227305 Delta-E= -0.000000024337 Rises=F Damp=F + DIIS: error= 2.00D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -484.272166227305 IErMin= 2 ErrMin= 2.00D-06 + ErrMax= 2.00D-06 EMaxC= 1.00D-01 BMatC= 3.58D-10 BMatP= 1.17D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.510D-02 0.995D+00 + Coeff: 0.510D-02 0.995D+00 + Gap= 0.014 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=1.24D-06 MaxDP=1.99D-05 DE=-2.43D-08 OVMax= 2.03D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -484.272166227466 Delta-E= -0.000000000161 Rises=F Damp=F + DIIS: error= 1.47D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -484.272166227466 IErMin= 3 ErrMin= 1.47D-06 + ErrMax= 1.47D-06 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 3.58D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.266D-03 0.385D+00 0.615D+00 + Coeff: 0.266D-03 0.385D+00 0.615D+00 + Gap= 0.014 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=4.22D-07 MaxDP=4.23D-06 DE=-1.61D-10 OVMax= 9.10D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -484.272166227581 Delta-E= -0.000000000115 Rises=F Damp=F + DIIS: error= 1.21D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -484.272166227581 IErMin= 4 ErrMin= 1.21D-07 + ErrMax= 1.21D-07 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 1.46D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.256D-04 0.606D-01 0.132D+00 0.807D+00 + Coeff: -0.256D-04 0.606D-01 0.132D+00 0.807D+00 + Gap= 0.014 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=4.17D-08 MaxDP=5.28D-07 DE=-1.15D-10 OVMax= 8.03D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -484.272166227582 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.64D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -484.272166227582 IErMin= 5 ErrMin= 1.64D-08 + ErrMax= 1.64D-08 EMaxC= 1.00D-01 BMatC= 1.60D-14 BMatP= 1.06D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.587D-05-0.805D-02-0.138D-01 0.273D-01 0.995D+00 + Coeff: -0.587D-05-0.805D-02-0.138D-01 0.273D-01 0.995D+00 + Gap= 0.014 Goal= None Shift= 0.000 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=4.82D-09 MaxDP=4.17D-08 DE=-1.48D-12 OVMax= 1.07D-07 + + SCF Done: E(UPBE-PBE) = -484.272166228 A.U. after 11 cycles + Convg = 0.4816D-08 -V/T = 2.0024 + S**2 = 0.7580 + KE= 4.831109919340D+02 PE=-1.215848267664D+03 EE= 2.159447647013D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7580, after 0.7500 + Leave Link 502 at Thu May 22 13:34:37 2008, MaxMem= 36000000 cpu: 1.0 + (Enter C:\G03W\l601.exe) + Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) + (SGG) (SGU) (SGG) (SGU) (SGG) + Virtual (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) + (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) + (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) + Beta Orbitals: + Occupied (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) + (SGG) (SGU) (SGG) (SGU) + Virtual (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) + (PIU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (SGU) (PIG) + (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) + The electronic state is 2-SGG. + Alpha occ. eigenvalues -- -55.63911 -55.63911 -4.16994 -4.16985 -2.77518 + Alpha occ. eigenvalues -- -2.77518 -2.77516 -2.77516 -2.77070 -2.77039 + Alpha occ. eigenvalues -- -0.55053 -0.44954 -0.33674 + Alpha virt. eigenvalues -- -0.32302 -0.32302 -0.25247 -0.25247 -0.17197 + Alpha virt. eigenvalues -- -0.07544 -0.03704 -0.03704 -0.00795 0.00702 + Alpha virt. eigenvalues -- 0.00809 0.00810 0.01993 0.01993 0.04330 + Alpha virt. eigenvalues -- 0.04330 0.07171 0.07172 0.10080 0.16855 + Alpha virt. eigenvalues -- 0.18445 0.18445 0.36660 + Beta occ. eigenvalues -- -55.63790 -55.63790 -4.16836 -4.16827 -2.77429 + Beta occ. eigenvalues -- -2.77429 -2.77429 -2.77429 -2.76670 -2.76641 + Beta occ. eigenvalues -- -0.53425 -0.43091 + Beta virt. eigenvalues -- -0.31691 -0.31691 -0.29620 -0.24277 -0.24277 + Beta virt. eigenvalues -- -0.14571 -0.06136 -0.01098 -0.01098 0.01294 + Beta virt. eigenvalues -- 0.01295 0.01376 0.03098 0.03098 0.03444 + Beta virt. eigenvalues -- 0.04898 0.04898 0.07546 0.07546 0.10933 + Beta virt. eigenvalues -- 0.19528 0.20961 0.20961 0.39185 + Condensed to atoms (all electrons): + 1 2 + 1 Al 12.473504 0.026496 + 2 Al 0.026496 12.473504 + Mulliken atomic charges: + 1 + 1 Al 0.500000 + 2 Al 0.500000 + Sum of Mulliken charges= 1.00000 + Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 Al 0.500000 + 2 Al 0.500000 + Sum of Mulliken charges= 1.00000 + Atomic-Atomic Spin Densities. + 1 2 + 1 Al 0.462874 0.037126 + 2 Al 0.037126 0.462874 + Mulliken atomic spin densities: + 1 + 1 Al 0.500000 + 2 Al 0.500000 + Sum of Mulliken spin densities= 1.00000 + Electronic spatial extent (au): <R**2>= 214.2104 + Charge= 1.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -18.3106 YY= -18.3106 ZZ= -15.3917 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.9730 YY= -0.9730 ZZ= 1.9459 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -30.3588 YYYY= -30.3588 ZZZZ= -313.8754 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -10.1196 XXZZ= -51.0954 YYZZ= -51.0954 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.252034480098D+01 E-N=-1.215848267592D+03 KE= 4.831109919340D+02 + Symmetry AG KE= 2.026450703253D+02 + Symmetry B1G KE= 2.038340396064D-37 + Symmetry B2G KE= 1.959981660972D+01 + Symmetry B3G KE= 1.959981660972D+01 + Symmetry AU KE= 2.703808960354D-37 + Symmetry B1U KE= 2.020576220773D+02 + Symmetry B2U KE= 1.960433315597D+01 + Symmetry B3U KE= 1.960433315597D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Al(27) 0.08117 94.61769 33.76194 31.56107 + 2 Al(27) 0.08117 94.61769 33.76194 31.56107 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.346795 -0.346795 0.693589 + 2 Atom -0.346795 -0.346795 0.693589 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.3468 -48.252 -17.217 -16.095 1.0000 0.0000 0.0000 + 1 Al(27) Bbb -0.3468 -48.252 -17.217 -16.095 0.0000 1.0000 0.0000 + Bcc 0.6936 96.504 34.435 32.190 0.0000 0.0000 1.0000 + + Baa -0.3468 -48.252 -17.217 -16.095 1.0000 0.0000 0.0000 + 2 Al(27) Bbb -0.3468 -48.252 -17.217 -16.095 0.0000 1.0000 0.0000 + Bcc 0.6936 96.504 34.435 32.190 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu May 22 13:34:38 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Thu May 22 13:34:39 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu May 22 13:34:40 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l703.exe) + Compute integral first derivatives, UseDBF=F. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=1 I1Cent= 0 ISCF1= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. + Petite list used in FoFCou. + Leave Link 703 at Thu May 22 13:34:42 2008, MaxMem= 36000000 cpu: 1.0 + (Enter C:\G03W\l716.exe) + Dipole = 1.59099231D-16 2.48532420D-33-7.10542736D-15 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 13 0.000000000 0.000000000 -0.026613983 + 2 13 0.000000000 0.000000000 0.026613983 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.026613983 RMS 0.015365590 + ------------------------------------------------------------------------ + Internal Coordinate Forces (Hartree/Bohr or radian) + Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + ------------------------------------------------------------------------ + 1 Al + 2 Al 1 0.026614( 1) + ------------------------------------------------------------------------ + Internal Forces: Max 0.026613983 RMS 0.026613983 + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.100000D+01 + 2 0.000000D+00 0.100000D+01 + 3 0.000000D+00 0.000000D+00 0.566158D-01 + 4 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 + 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 + 6 0.000000D+00 0.000000D+00 -0.566158D-01 0.000000D+00 0.000000D+00 + 6 + 6 0.566158D-01 + Force constants in internal coordinates: + 1 + 1 0.566158D-01 + Leave Link 716 at Thu May 22 13:34:42 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 20 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- first step. + The second derivative matrix: + r + r 0.05662 + Eigenvalues --- 0.05662 + RFO step: Lambda=-1.05462001D-02. + Linear search not attempted -- first point. + Maximum step size ( 0.300) exceeded in Quadratic search. + -- Step size scaled by 0.757 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + r 5.19675 0.02661 0.00000 0.30000 0.30000 5.49675 + Item Value Threshold Converged? + Maximum Force 0.026614 0.000450 NO + RMS Force 0.026614 0.000300 NO + Maximum Displacement 0.300000 0.001800 NO + RMS Displacement 0.300000 0.001200 NO + Predicted change in Energy=-5.436483D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu May 22 13:34:43 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l202.exe) + ------------------------------------------------------------------------ + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + ------------------------------------------------------------------------ + 1 1 Al + 2 2 Al 1 2.908753( 1) + ------------------------------------------------------------------------ + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 13 0 0.000000 0.000000 0.000000 + 2 13 0 0.000000 0.000000 2.908753 + --------------------------------------------------------------------- + Stoichiometry Al2(1+,2) + Framework group D*H[C*(Al.Al)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 13 0 0.000000 0.000000 1.454377 + 2 13 0 0.000000 0.000000 -1.454377 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 4.4275829 4.4275829 + Leave Link 202 at Thu May 22 13:34:44 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + There are 9 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 36 basis functions, 146 primitive gaussians, 38 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 30.7454580045 Hartrees. + IExCor=1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 Big=F + Leave Link 301 at Thu May 22 13:34:45 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 36 RedAO= T NBF= 9 1 4 4 1 9 4 4 + NBsUse= 36 1.00D-06 NBFU= 9 1 4 4 1 9 4 4 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. + NRdTot= 116 NPtTot= 14728 NUsed= 15255 NTot= 15271 + NSgBfM= 38 38 38 38. + Leave Link 302 at Thu May 22 13:34:46 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu May 22 13:34:46 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l401.exe) + Initial guess read from the read-write file: + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Alpha Orbitals: + Occupied (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) + (SGG) (SGU) (SGG) (SGU) (SGG) + Virtual (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) + (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) + (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) + Beta Orbitals: + Occupied (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) + (SGG) (SGU) (SGG) (SGU) + Virtual (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) + (PIU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (SGU) (PIG) + (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 2-SGG. + <S**2> of initial guess= 0.7579 + Generating alternative initial guess. + Harris functional with IExCor= 1009 diagonalized for initial guess. + ExpMin= 5.99D-02 ExpMax= 6.42D+04 ExpMxC= 2.19D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + HarFok: IExCor=1009 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Harris En= -484.353225119029 + Leave Link 401 at Thu May 22 13:34:47 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l502.exe) + UHF open shell SCF: + 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. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 15254 words used for storage of precomputed grid. + Keep R1 integrals in memory in canonical form, NReq= 771360. + IEnd= 37536 IEndB= 37536 NGot= 36000000 MDV= 35705662 + LenX= 35705662 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -484.277663433826 + DIIS: error= 3.15D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -484.277663433826 IErMin= 1 ErrMin= 3.15D-03 + ErrMax= 3.15D-03 EMaxC= 1.00D-01 BMatC= 6.38D-04 BMatP= 6.38D-04 + IDIUse=3 WtCom= 9.68D-01 WtEn= 3.15D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.021 Goal= None Shift= 0.000 + Gap= 0.127 Goal= None Shift= 0.000 + GapD= 0.021 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=1.50D-03 MaxDP=1.45D-02 OVMax= 2.92D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -484.277801292406 Delta-E= -0.000137858580 Rises=F Damp=T + DIIS: error= 2.37D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -484.277801292406 IErMin= 2 ErrMin= 2.37D-03 + ErrMax= 2.37D-03 EMaxC= 1.00D-01 BMatC= 3.51D-04 BMatP= 6.38D-04 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02 + Coeff-Com: -0.274D+01 0.374D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.268D+01 0.368D+01 + Gap= 0.020 Goal= None Shift= 0.000 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=1.15D-03 MaxDP=1.22D-02 DE=-1.38D-04 OVMax= 4.26D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -484.278204916455 Delta-E= -0.000403624049 Rises=F Damp=F + DIIS: error= 3.75D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -484.278204916455 IErMin= 3 ErrMin= 3.75D-04 + ErrMax= 3.75D-04 EMaxC= 1.00D-01 BMatC= 6.76D-06 BMatP= 3.51D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.75D-03 + Coeff-Com: -0.106D+01 0.142D+01 0.644D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.106D+01 0.141D+01 0.646D+00 + Gap= 0.021 Goal= None Shift= 0.000 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=9.01D-05 MaxDP=1.02D-03 DE=-4.04D-04 OVMax= 2.47D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -484.278210912113 Delta-E= -0.000005995658 Rises=F Damp=F + DIIS: error= 2.96D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -484.278210912113 IErMin= 4 ErrMin= 2.96D-05 + ErrMax= 2.96D-05 EMaxC= 1.00D-01 BMatC= 6.13D-08 BMatP= 6.76D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.262D-02 0.108D-02 0.787D-01 0.923D+00 + Coeff: -0.262D-02 0.108D-02 0.787D-01 0.923D+00 + Gap= 0.021 Goal= None Shift= 0.000 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=7.99D-06 MaxDP=8.00D-05 DE=-6.00D-06 OVMax= 1.83D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -484.278164252479 Delta-E= 0.000046659634 Rises=F Damp=F + DIIS: error= 4.67D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -484.278164252479 IErMin= 1 ErrMin= 4.67D-05 + ErrMax= 4.67D-05 EMaxC= 1.00D-01 BMatC= 9.81D-08 BMatP= 9.81D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.020 Goal= None Shift= 0.000 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=7.99D-06 MaxDP=8.00D-05 DE= 4.67D-05 OVMax= 3.12D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -484.278164273949 Delta-E= -0.000000021469 Rises=F Damp=F + DIIS: error= 1.33D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -484.278164273949 IErMin= 2 ErrMin= 1.33D-06 + ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 9.81D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.483D-03 0.100D+01 + Coeff: 0.483D-03 0.100D+01 + Gap= 0.020 Goal= None Shift= 0.000 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=8.27D-07 MaxDP=1.50D-05 DE=-2.15D-08 OVMax= 1.05D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -484.278164274074 Delta-E= -0.000000000125 Rises=F Damp=F + DIIS: error= 2.64D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -484.278164274074 IErMin= 3 ErrMin= 2.64D-07 + ErrMax= 2.64D-07 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 1.26D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.810D-03 0.148D+00 0.853D+00 + Coeff: -0.810D-03 0.148D+00 0.853D+00 + Gap= 0.020 Goal= None Shift= 0.000 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=1.49D-07 MaxDP=2.11D-06 DE=-1.25D-10 OVMax= 1.92D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -484.278164274081 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 1.00D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -484.278164274081 IErMin= 4 ErrMin= 1.00D-07 + ErrMax= 1.00D-07 EMaxC= 1.00D-01 BMatC= 3.95D-13 BMatP= 1.01D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.406D-04-0.428D-01-0.501D-01 0.109D+01 + Coeff: -0.406D-04-0.428D-01-0.501D-01 0.109D+01 + Gap= 0.020 Goal= None Shift= 0.000 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=4.03D-08 MaxDP=5.64D-07 DE=-7.73D-12 OVMax= 1.22D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -484.278164274082 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.91D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -484.278164274082 IErMin= 5 ErrMin= 2.91D-08 + ErrMax= 2.91D-08 EMaxC= 1.00D-01 BMatC= 8.00D-14 BMatP= 3.95D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.962D-05-0.222D-01-0.476D-01 0.368D+00 0.701D+00 + Coeff: -0.962D-05-0.222D-01-0.476D-01 0.368D+00 0.701D+00 + Gap= 0.020 Goal= None Shift= 0.000 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=1.12D-08 MaxDP=1.16D-07 DE=-1.14D-13 OVMax= 2.70D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -484.278164274082 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 6.75D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -484.278164274082 IErMin= 6 ErrMin= 6.75D-09 + ErrMax= 6.75D-09 EMaxC= 1.00D-01 BMatC= 2.62D-15 BMatP= 8.00D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.787D-05-0.909D-03-0.262D-02-0.207D-01 0.138D+00 0.886D+00 + Coeff: 0.787D-05-0.909D-03-0.262D-02-0.207D-01 0.138D+00 0.886D+00 + Gap= 0.020 Goal= None Shift= 0.000 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=1.88D-09 MaxDP=2.65D-08 DE=-3.41D-13 OVMax= 5.04D-08 + + SCF Done: E(UPBE-PBE) = -484.278164274 A.U. after 10 cycles + Convg = 0.1878D-08 -V/T = 2.0025 + S**2 = 0.7582 + KE= 4.830613223490D+02 PE=-1.212328022095D+03 EE= 2.142430774671D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7582, after 0.7500 + Leave Link 502 at Thu May 22 13:34:49 2008, MaxMem= 36000000 cpu: 1.0 + (Enter C:\G03W\l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Thu May 22 13:34:50 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu May 22 13:34:51 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l703.exe) + Compute integral first derivatives, UseDBF=F. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=1 I1Cent= 0 ISCF1= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. + Petite list used in FoFCou. + Leave Link 703 at Thu May 22 13:34:52 2008, MaxMem= 36000000 cpu: 1.0 + (Enter C:\G03W\l716.exe) + Dipole = 1.68283779D-16-2.79285703D-33 2.13162821D-14 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 13 0.000000000 0.000000000 -0.014264448 + 2 13 0.000000000 0.000000000 0.014264448 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.014264448 RMS 0.008235583 + ------------------------------------------------------------------------ + Internal Coordinate Forces (Hartree/Bohr or radian) + Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + ------------------------------------------------------------------------ + 1 Al + 2 Al 1 0.014264( 1) + ------------------------------------------------------------------------ + Internal Forces: Max 0.014264448 RMS 0.014264448 + Leave Link 716 at Thu May 22 13:34:53 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 2 out of a maximum of 20 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Update second derivatives using D2CorN and points 1 2 + Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 + The second derivative matrix: + r + r 0.04117 + Maximum step size ( 0.424) exceeded in linear search. + -- Step size scaled by 0.245 + Quartic linear search produced a step of 1.41421. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + r 5.49675 0.01426 0.42426 0.00000 0.42426 5.92101 + Item Value Threshold Converged? + Maximum Force 0.014264 0.000450 NO + RMS Force 0.014264 0.000300 NO + Maximum Displacement 0.424264 0.001800 NO + RMS Displacement 0.424264 0.001200 NO + Predicted change in Energy=-2.347032D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu May 22 13:34:54 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l202.exe) + ------------------------------------------------------------------------ + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + ------------------------------------------------------------------------ + 1 1 Al + 2 2 Al 1 3.133264( 1) + ------------------------------------------------------------------------ + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 13 0 0.000000 0.000000 0.000000 + 2 13 0 0.000000 0.000000 3.133264 + --------------------------------------------------------------------- + Stoichiometry Al2(1+,2) + Framework group D*H[C*(Al.Al)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 13 0 0.000000 0.000000 1.566632 + 2 13 0 0.000000 0.000000 -1.566632 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 3.8158074 3.8158074 + Leave Link 202 at Thu May 22 13:34:55 2008, MaxMem= 36000000 cpu: 1.0 + (Enter C:\G03W\l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + There are 9 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 36 basis functions, 146 primitive gaussians, 38 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 28.5424232109 Hartrees. + IExCor=1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 Big=F + Leave Link 301 at Thu May 22 13:34:55 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 36 RedAO= T NBF= 9 1 4 4 1 9 4 4 + NBsUse= 36 1.00D-06 NBFU= 9 1 4 4 1 9 4 4 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. + NRdTot= 116 NPtTot= 14728 NUsed= 15255 NTot= 15271 + NSgBfM= 38 38 38 38. + Leave Link 302 at Thu May 22 13:34:56 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu May 22 13:34:57 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l401.exe) + Initial guess read from the read-write file: + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Alpha Orbitals: + Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) + (SGG) (SGU) (SGG) (SGU) (SGG) + Virtual (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) + (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) + (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) + Beta Orbitals: + Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) + (SGG) (SGU) (SGG) (SGU) + Virtual (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) + (PIU) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (PIG) + (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 2-SGG. + <S**2> of initial guess= 0.7581 + Generating alternative initial guess. + Harris functional with IExCor= 1009 diagonalized for initial guess. + ExpMin= 5.99D-02 ExpMax= 6.42D+04 ExpMxC= 2.19D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + HarFok: IExCor=1009 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Harris En= -484.355284681516 + Leave Link 401 at Thu May 22 13:34:58 2008, MaxMem= 36000000 cpu: 1.0 + (Enter C:\G03W\l502.exe) + UHF open shell SCF: + 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. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 15254 words used for storage of precomputed grid. + Keep R1 integrals in memory in canonical form, NReq= 771360. + IEnd= 37536 IEndB= 37536 NGot= 36000000 MDV= 35705662 + LenX= 35705662 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -484.280871513291 + DIIS: error= 3.36D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -484.280871513291 IErMin= 1 ErrMin= 3.36D-03 + ErrMax= 3.36D-03 EMaxC= 1.00D-01 BMatC= 9.30D-04 BMatP= 9.30D-04 + IDIUse=3 WtCom= 9.66D-01 WtEn= 3.36D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.028 Goal= None Shift= 0.000 + Gap= 0.143 Goal= None Shift= 0.000 + GapD= 0.028 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=1.89D-03 MaxDP=1.85D-02 OVMax= 3.95D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -484.281101895327 Delta-E= -0.000230382036 Rises=F Damp=T + DIIS: error= 2.54D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -484.281101895327 IErMin= 2 ErrMin= 2.54D-03 + ErrMax= 2.54D-03 EMaxC= 1.00D-01 BMatC= 5.17D-04 BMatP= 9.30D-04 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.54D-02 + Coeff-Com: -0.279D+01 0.379D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.272D+01 0.372D+01 + Gap= 0.027 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.47D-03 MaxDP=1.60D-02 DE=-2.30D-04 OVMax= 6.25D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -484.281786576018 Delta-E= -0.000684680691 Rises=F Damp=F + DIIS: error= 5.14D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -484.281786576018 IErMin= 3 ErrMin= 5.14D-04 + ErrMax= 5.14D-04 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 5.17D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.14D-03 + Coeff-Com: -0.114D+01 0.151D+01 0.627D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.113D+01 0.150D+01 0.629D+00 + Gap= 0.027 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.19D-04 MaxDP=1.46D-03 DE=-6.85D-04 OVMax= 3.51D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -484.281797887718 Delta-E= -0.000011311700 Rises=F Damp=F + DIIS: error= 3.85D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -484.281797887718 IErMin= 4 ErrMin= 3.85D-05 + ErrMax= 3.85D-05 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 1.22D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.815D-01-0.111D+00 0.370D-01 0.992D+00 + Coeff: 0.815D-01-0.111D+00 0.370D-01 0.992D+00 + Gap= 0.027 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.24D-05 MaxDP=1.45D-04 DE=-1.13D-05 OVMax= 3.38D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -484.281797999567 Delta-E= -0.000000111850 Rises=F Damp=F + DIIS: error= 4.92D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -484.281797999567 IErMin= 5 ErrMin= 4.92D-06 + ErrMax= 4.92D-06 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 1.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.265D-01-0.349D-01-0.153D-01-0.924D-01 0.112D+01 + Coeff: 0.265D-01-0.349D-01-0.153D-01-0.924D-01 0.112D+01 + Gap= 0.027 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=2.53D-06 MaxDP=3.06D-05 DE=-1.12D-07 OVMax= 5.31D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -484.281794297483 Delta-E= 0.000003702085 Rises=F Damp=F + DIIS: error= 4.47D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -484.281794297483 IErMin= 1 ErrMin= 4.47D-05 + ErrMax= 4.47D-05 EMaxC= 1.00D-01 BMatC= 7.60D-08 BMatP= 7.60D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.027 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=2.53D-06 MaxDP=3.06D-05 DE= 3.70D-06 OVMax= 2.88D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -484.281794315179 Delta-E= -0.000000017697 Rises=F Damp=F + DIIS: error= 1.29D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -484.281794315179 IErMin= 2 ErrMin= 1.29D-06 + ErrMax= 1.29D-06 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 7.60D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.280D-02 0.997D+00 + Coeff: 0.280D-02 0.997D+00 + Gap= 0.027 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=9.73D-07 MaxDP=1.79D-05 DE=-1.77D-08 OVMax= 1.29D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -484.281794315282 Delta-E= -0.000000000103 Rises=F Damp=F + DIIS: error= 1.01D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -484.281794315282 IErMin= 3 ErrMin= 1.01D-06 + ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 6.10D-11 BMatP= 1.81D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.136D-03 0.353D+00 0.647D+00 + Coeff: -0.136D-03 0.353D+00 0.647D+00 + Gap= 0.027 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=2.92D-07 MaxDP=3.31D-06 DE=-1.03D-10 OVMax= 7.33D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -484.281794315332 Delta-E= -0.000000000050 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -484.281794315332 IErMin= 4 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 EMaxC= 1.00D-01 BMatC= 2.28D-12 BMatP= 6.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.139D-03 0.327D-01 0.167D+00 0.800D+00 + Coeff: -0.139D-03 0.327D-01 0.167D+00 0.800D+00 + Gap= 0.027 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=5.67D-08 MaxDP=6.71D-07 DE=-4.98D-11 OVMax= 1.40D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -484.281794315335 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.98D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -484.281794315335 IErMin= 5 ErrMin= 2.98D-08 + ErrMax= 2.98D-08 EMaxC= 1.00D-01 BMatC= 5.66D-14 BMatP= 2.28D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.350D-04-0.200D-01-0.308D-01 0.298D-01 0.102D+01 + Coeff: -0.350D-04-0.200D-01-0.308D-01 0.298D-01 0.102D+01 + Gap= 0.027 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=1.21D-08 MaxDP=1.54D-07 DE=-2.73D-12 OVMax= 3.11D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -484.281794315335 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.78D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -484.281794315335 IErMin= 6 ErrMin= 3.78D-09 + ErrMax= 3.78D-09 EMaxC= 1.00D-01 BMatC= 1.13D-15 BMatP= 5.66D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.885D-05-0.165D-02-0.359D-02-0.220D-01-0.312D-01 0.106D+01 + Coeff: 0.885D-05-0.165D-02-0.359D-02-0.220D-01-0.312D-01 0.106D+01 + Gap= 0.027 Goal= None Shift= 0.000 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=2.11D-09 MaxDP=2.28D-08 DE=-1.14D-13 OVMax= 5.20D-08 + + SCF Done: E(UPBE-PBE) = -484.281794315 A.U. after 11 cycles + Convg = 0.2109D-08 -V/T = 2.0026 + S**2 = 0.7580 + KE= 4.830117247489D+02 PE=-1.207952513369D+03 EE= 2.121165710937D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7580, after 0.7500 + Leave Link 502 at Thu May 22 13:35:44 2008, MaxMem= 36000000 cpu: 2.0 + (Enter C:\G03W\l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Thu May 22 13:35:45 2008, MaxMem= 36000000 cpu: 1.0 + (Enter C:\G03W\l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu May 22 13:35:45 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l703.exe) + Compute integral first derivatives, UseDBF=F. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=1 I1Cent= 0 ISCF1= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. + Petite list used in FoFCou. + Leave Link 703 at Thu May 22 13:35:47 2008, MaxMem= 36000000 cpu: 1.0 + (Enter C:\G03W\l716.exe) + Dipole = 1.81272690D-16-3.47987470D-34 7.10542736D-15 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 13 0.000000000 0.000000000 -0.003869117 + 2 13 0.000000000 0.000000000 0.003869117 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003869117 RMS 0.002233836 + ------------------------------------------------------------------------ + Internal Coordinate Forces (Hartree/Bohr or radian) + Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + ------------------------------------------------------------------------ + 1 Al + 2 Al 1 0.003869( 1) + ------------------------------------------------------------------------ + Internal Forces: Max 0.003869117 RMS 0.003869117 + Leave Link 716 at Thu May 22 13:35:48 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 3 out of a maximum of 20 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Update second derivatives using D2CorN and points 2 3 + The second derivative matrix: + r + r 0.02450 + Eigenvalues --- 0.02450 + RFO step: Lambda= 0.00000000D+00. + Quartic linear search produced a step of 0.65547. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + r 5.92101 0.00387 0.27809 0.00000 0.27809 6.19910 + Item Value Threshold Converged? + Maximum Force 0.003869 0.000450 NO + RMS Force 0.003869 0.000300 NO + Maximum Displacement 0.278091 0.001800 NO + RMS Displacement 0.278091 0.001200 NO + Predicted change in Energy=-1.285391D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu May 22 13:35:48 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l202.exe) + ------------------------------------------------------------------------ + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + ------------------------------------------------------------------------ + 1 1 Al + 2 2 Al 1 3.280423( 1) + ------------------------------------------------------------------------ + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 13 0 0.000000 0.000000 0.000000 + 2 13 0 0.000000 0.000000 3.280423 + --------------------------------------------------------------------- + Stoichiometry Al2(1+,2) + Framework group D*H[C*(Al.Al)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 13 0 0.000000 0.000000 1.640212 + 2 13 0 0.000000 0.000000 -1.640212 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 3.4811330 3.4811330 + Leave Link 202 at Thu May 22 13:35:49 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + There are 9 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 36 basis functions, 146 primitive gaussians, 38 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 27.2620133254 Hartrees. + IExCor=1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 Big=F + Leave Link 301 at Thu May 22 13:35:50 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 36 RedAO= T NBF= 9 1 4 4 1 9 4 4 + NBsUse= 36 1.00D-06 NBFU= 9 1 4 4 1 9 4 4 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. + NRdTot= 116 NPtTot= 14728 NUsed= 15255 NTot= 15271 + NSgBfM= 37 37 37 37. + Leave Link 302 at Thu May 22 13:35:51 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu May 22 13:35:51 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l401.exe) + Initial guess read from the read-write file: + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Alpha Orbitals: + Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) + (SGG) (SGU) (SGG) (SGU) (SGG) + Virtual (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) + (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) + (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) + Beta Orbitals: + Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) + (SGG) (SGU) (SGG) (SGU) + Virtual (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) + (PIU) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (PIG) + (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 2-SGG. + <S**2> of initial guess= 0.7579 + Generating alternative initial guess. + Harris functional with IExCor= 1009 diagonalized for initial guess. + ExpMin= 5.99D-02 ExpMax= 6.42D+04 ExpMxC= 2.19D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + HarFok: IExCor=1009 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Harris En= -484.354970008457 + Leave Link 401 at Thu May 22 13:35:52 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l502.exe) + UHF open shell SCF: + 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. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 15254 words used for storage of precomputed grid. + Keep R1 integrals in memory in canonical form, NReq= 771360. + IEnd= 37536 IEndB= 37536 NGot= 36000000 MDV= 35705662 + LenX= 35705662 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -484.281971141233 + DIIS: error= 2.14D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -484.281971141233 IErMin= 1 ErrMin= 2.14D-03 + ErrMax= 2.14D-03 EMaxC= 1.00D-01 BMatC= 2.94D-04 BMatP= 2.94D-04 + IDIUse=3 WtCom= 9.79D-01 WtEn= 2.14D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.030 Goal= None Shift= 0.000 + Gap= 0.151 Goal= None Shift= 0.000 + GapD= 0.030 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=1.09D-03 MaxDP=1.06D-02 OVMax= 2.44D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -484.282052999577 Delta-E= -0.000081858344 Rises=F Damp=T + DIIS: error= 1.59D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -484.282052999577 IErMin= 2 ErrMin= 1.59D-03 + ErrMax= 1.59D-03 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 2.94D-04 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 + Coeff-Com: -0.276D+01 0.376D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.271D+01 0.371D+01 + Gap= 0.030 Goal= None Shift= 0.000 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=8.54D-04 MaxDP=9.49D-03 DE=-8.19D-05 OVMax= 4.60D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -484.282296220973 Delta-E= -0.000243221396 Rises=F Damp=F + DIIS: error= 3.41D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -484.282296220973 IErMin= 3 ErrMin= 3.41D-04 + ErrMax= 3.41D-04 EMaxC= 1.00D-01 BMatC= 5.41D-06 BMatP= 1.64D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.41D-03 + Coeff-Com: -0.117D+01 0.155D+01 0.622D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.117D+01 0.154D+01 0.623D+00 + Gap= 0.030 Goal= None Shift= 0.000 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=7.83D-05 MaxDP=9.95D-04 DE=-2.43D-04 OVMax= 2.36D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -484.282301345552 Delta-E= -0.000005124579 Rises=F Damp=F + DIIS: error= 2.50D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -484.282301345552 IErMin= 4 ErrMin= 2.50D-05 + ErrMax= 2.50D-05 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 5.41D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.152D+00-0.203D+00-0.409D-02 0.106D+01 + Coeff: 0.152D+00-0.203D+00-0.409D-02 0.106D+01 + Gap= 0.030 Goal= None Shift= 0.000 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=8.65D-06 MaxDP=1.07D-04 DE=-5.12D-06 OVMax= 2.47D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -484.282281229714 Delta-E= 0.000020115838 Rises=F Damp=F + DIIS: error= 4.53D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -484.282281229714 IErMin= 1 ErrMin= 4.53D-05 + ErrMax= 4.53D-05 EMaxC= 1.00D-01 BMatC= 7.38D-08 BMatP= 7.38D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.030 Goal= None Shift= 0.000 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=8.65D-06 MaxDP=1.07D-04 DE= 2.01D-05 OVMax= 4.45D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -484.282281248864 Delta-E= -0.000000019150 Rises=F Damp=F + DIIS: error= 1.26D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -484.282281248864 IErMin= 2 ErrMin= 1.26D-06 + ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 7.38D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.205D-02 0.100D+01 + Coeff: -0.205D-02 0.100D+01 + Gap= 0.030 Goal= None Shift= 0.000 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=9.08D-07 MaxDP=1.64D-05 DE=-1.91D-08 OVMax= 1.26D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -484.282281249098 Delta-E= -0.000000000234 Rises=F Damp=F + DIIS: error= 5.33D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -484.282281249098 IErMin= 3 ErrMin= 5.33D-07 + ErrMax= 5.33D-07 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 1.68D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.136D-02 0.931D-01 0.908D+00 + Coeff: -0.136D-02 0.931D-01 0.908D+00 + Gap= 0.030 Goal= None Shift= 0.000 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=2.15D-07 MaxDP=2.61D-06 DE=-2.34D-10 OVMax= 5.58D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -484.282281249116 Delta-E= -0.000000000017 Rises=F Damp=F + DIIS: error= 2.12D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -484.282281249116 IErMin= 4 ErrMin= 2.12D-07 + ErrMax= 2.12D-07 EMaxC= 1.00D-01 BMatC= 2.95D-12 BMatP= 1.61D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.334D-03-0.736D-01 0.148D+00 0.926D+00 + Coeff: -0.334D-03-0.736D-01 0.148D+00 0.926D+00 + Gap= 0.030 Goal= None Shift= 0.000 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=8.81D-08 MaxDP=1.19D-06 DE=-1.75D-11 OVMax= 2.69D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -484.282281249119 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.00D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -484.282281249119 IErMin= 5 ErrMin= 1.00D-07 + ErrMax= 1.00D-07 EMaxC= 1.00D-01 BMatC= 4.58D-13 BMatP= 2.95D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.518D-05-0.330D-01-0.215D-01 0.346D+00 0.709D+00 + Coeff: -0.518D-05-0.330D-01-0.215D-01 0.346D+00 0.709D+00 + Gap= 0.030 Goal= None Shift= 0.000 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=2.45D-08 MaxDP=3.73D-07 DE=-3.69D-12 OVMax= 8.18D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -484.282281249119 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.95D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin= -484.282281249119 IErMin= 6 ErrMin= 4.95D-09 + ErrMax= 4.95D-09 EMaxC= 1.00D-01 BMatC= 1.82D-15 BMatP= 4.58D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D-04-0.148D-02-0.300D-02-0.362D-02 0.412D-01 0.967D+00 + Coeff: 0.135D-04-0.148D-02-0.300D-02-0.362D-02 0.412D-01 0.967D+00 + Gap= 0.030 Goal= None Shift= 0.000 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=2.13D-09 MaxDP=3.04D-08 DE= 2.27D-13 OVMax= 6.04D-08 + + SCF Done: E(UPBE-PBE) = -484.282281249 A.U. after 10 cycles + Convg = 0.2127D-08 -V/T = 2.0027 + S**2 = 0.7576 + KE= 4.829871790830D+02 PE=-1.205405219388D+03 EE= 2.108737457303D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7576, after 0.7500 + Leave Link 502 at Thu May 22 13:35:54 2008, MaxMem= 36000000 cpu: 1.0 + (Enter C:\G03W\l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Thu May 22 13:35:55 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu May 22 13:35:56 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l703.exe) + Compute integral first derivatives, UseDBF=F. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=1 I1Cent= 0 ISCF1= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. + Petite list used in FoFCou. + Leave Link 703 at Thu May 22 13:35:57 2008, MaxMem= 36000000 cpu: 1.0 + (Enter C:\G03W\l716.exe) + Dipole = 1.89786491D-16-1.36711462D-33-3.55271368D-14 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 13 0.000000000 0.000000000 0.000058219 + 2 13 0.000000000 0.000000000 -0.000058219 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000058219 RMS 0.000033613 + ------------------------------------------------------------------------ + Internal Coordinate Forces (Hartree/Bohr or radian) + Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + ------------------------------------------------------------------------ + 1 Al + 2 Al 1 -0.000058( 1) + ------------------------------------------------------------------------ + Internal Forces: Max 0.000058219 RMS 0.000058219 + Leave Link 716 at Thu May 22 13:35:58 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 4 out of a maximum of 20 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Update second derivatives using D2CorN and points 3 4 + Trust test= 3.79D+00 RLast= 2.78D-01 DXMaxT set to 6.00D-01 + The second derivative matrix: + r + r 0.01412 + Eigenvalues --- 0.01412 + RFO step: Lambda= 0.00000000D+00. + Quartic linear search produced a step of -0.01907. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + r 6.19910 -0.00006 -0.00530 0.00000 -0.00530 6.19380 + Item Value Threshold Converged? + Maximum Force 0.000058 0.000450 YES + RMS Force 0.000058 0.000300 YES + Maximum Displacement 0.005303 0.001800 NO + RMS Displacement 0.005303 0.001200 NO + Predicted change in Energy=-1.101528D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu May 22 13:35:59 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l202.exe) + ------------------------------------------------------------------------ + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + ------------------------------------------------------------------------ + 1 1 Al + 2 2 Al 1 3.277617( 1) + ------------------------------------------------------------------------ + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 13 0 0.000000 0.000000 0.000000 + 2 13 0 0.000000 0.000000 3.277617 + --------------------------------------------------------------------- + Stoichiometry Al2(1+,2) + Framework group D*H[C*(Al.Al)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 13 0 0.000000 0.000000 1.638809 + 2 13 0 0.000000 0.000000 -1.638809 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 3.4870969 3.4870969 + Leave Link 202 at Thu May 22 13:36:00 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + There are 9 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 36 basis functions, 146 primitive gaussians, 38 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 27.2853561696 Hartrees. + IExCor=1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 Big=F + Leave Link 301 at Thu May 22 13:36:00 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 36 RedAO= T NBF= 9 1 4 4 1 9 4 4 + NBsUse= 36 1.00D-06 NBFU= 9 1 4 4 1 9 4 4 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. + NRdTot= 116 NPtTot= 14728 NUsed= 15255 NTot= 15271 + NSgBfM= 37 37 37 37. + Leave Link 302 at Thu May 22 13:36:01 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu May 22 13:36:02 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l401.exe) + Initial guess read from the read-write file: + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Alpha Orbitals: + Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) + (SGU) (SGG) (SGG) (SGU) (SGG) + Virtual (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) + (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) + (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) + Beta Orbitals: + Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) + (SGU) (SGG) (SGG) (SGU) + Virtual (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGG) + (PIU) (PIU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG) + (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 2-SGG. + <S**2> of initial guess= 0.7576 + Leave Link 401 at Thu May 22 13:36:03 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l502.exe) + UHF open shell SCF: + 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. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 15254 words used for storage of precomputed grid. + Keep R1 integrals in memory in canonical form, NReq= 771360. + IEnd= 37536 IEndB= 37536 NGot= 36000000 MDV= 35705662 + LenX= 35705662 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + + Cycle 1 Pass 1 IDiag 1: + E= -484.282281289398 + DIIS: error= 3.97D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -484.282281289398 IErMin= 1 ErrMin= 3.97D-05 + ErrMax= 3.97D-05 EMaxC= 1.00D-01 BMatC= 9.46D-08 BMatP= 9.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.030 Goal= None Shift= 0.000 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.98D-05 MaxDP=1.88D-04 OVMax= 4.52D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -484.282281395876 Delta-E= -0.000000106479 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -484.282281395876 IErMin= 2 ErrMin= 1.02D-05 + ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 5.25D-09 BMatP= 9.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.773D-01 0.923D+00 + Coeff: 0.773D-01 0.923D+00 + Gap= 0.030 Goal= None Shift= 0.000 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=3.75D-06 MaxDP=3.34D-05 DE=-1.06D-07 OVMax= 9.27D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -484.282281398538 Delta-E= -0.000000002662 Rises=F Damp=F + DIIS: error= 6.72D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -484.282281398538 IErMin= 3 ErrMin= 6.72D-06 + ErrMax= 6.72D-06 EMaxC= 1.00D-01 BMatC= 2.14D-09 BMatP= 5.25D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.100D-01 0.385D+00 0.625D+00 + Coeff: -0.100D-01 0.385D+00 0.625D+00 + Gap= 0.030 Goal= None Shift= 0.000 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.55D-06 MaxDP=1.97D-05 DE=-2.66D-09 OVMax= 4.63D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -484.282281400562 Delta-E= -0.000000002024 Rises=F Damp=F + DIIS: error= 4.58D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -484.282281400562 IErMin= 4 ErrMin= 4.58D-07 + ErrMax= 4.58D-07 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 2.14D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.662D-03-0.521D-01-0.135D-01 0.107D+01 + Coeff: -0.662D-03-0.521D-01-0.135D-01 0.107D+01 + Gap= 0.030 Goal= None Shift= 0.000 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.61D-07 MaxDP=2.06D-06 DE=-2.02D-09 OVMax= 4.57D-06 + + Cycle 5 Pass 1 IDiag 1: + E= -484.282281400579 Delta-E= -0.000000000017 Rises=F Damp=F + DIIS: error= 4.44D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -484.282281400579 IErMin= 5 ErrMin= 4.44D-08 + ErrMax= 4.44D-08 EMaxC= 1.00D-01 BMatC= 1.80D-13 BMatP= 1.22D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.331D-03-0.352D-02-0.114D-01-0.141D+00 0.116D+01 + Coeff: 0.331D-03-0.352D-02-0.114D-01-0.141D+00 0.116D+01 + Gap= 0.030 Goal= None Shift= 0.000 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=3.18D-08 MaxDP=3.58D-07 DE=-1.67D-11 OVMax= 6.82D-07 + + Cycle 6 Pass 1 IDiag 1: + E= -484.282281400579 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.44D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin= -484.282281400579 IErMin= 6 ErrMin= 4.44D-09 + ErrMax= 4.44D-09 EMaxC= 1.00D-01 BMatC= 2.81D-15 BMatP= 1.80D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-04 0.232D-03-0.697D-03-0.149D-01 0.194D-01 0.996D+00 + Coeff: 0.256D-04 0.232D-03-0.697D-03-0.149D-01 0.194D-01 0.996D+00 + Gap= 0.030 Goal= None Shift= 0.000 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=3.43D-09 MaxDP=4.96D-08 DE= 3.41D-13 OVMax= 5.71D-08 + + SCF Done: E(UPBE-PBE) = -484.282281401 A.U. after 6 cycles + Convg = 0.3433D-08 -V/T = 2.0027 + S**2 = 0.7576 + KE= 4.829876043101D+02 PE=-1.205451686296D+03 EE= 2.108964444156D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7576, after 0.7500 + Leave Link 502 at Thu May 22 13:36:04 2008, MaxMem= 36000000 cpu: 1.0 + (Enter C:\G03W\l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Thu May 22 13:36:05 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu May 22 13:36:06 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l703.exe) + Compute integral first derivatives, UseDBF=F. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFCou, ICntrl= 2527 FMM=F ISym2X=1 I1Cent= 0 ISCF1= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. + Petite list used in FoFCou. + Leave Link 703 at Thu May 22 13:36:08 2008, MaxMem= 36000000 cpu: 1.0 + (Enter C:\G03W\l716.exe) + Dipole = 1.89624127D-16-1.06778380D-33 2.13162821D-14 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 13 0.000000000 0.000000000 -0.000001177 + 2 13 0.000000000 0.000000000 0.000001177 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000001177 RMS 0.000000679 + ------------------------------------------------------------------------ + Internal Coordinate Forces (Hartree/Bohr or radian) + Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + ------------------------------------------------------------------------ + 1 Al + 2 Al 1 0.000001( 1) + ------------------------------------------------------------------------ + Internal Forces: Max 0.000001177 RMS 0.000001177 + Leave Link 716 at Thu May 22 13:36:08 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 5 out of a maximum of 20 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Update second derivatives using D2CorN and points 5 + Trust test= 1.37D+00 RLast= 5.30D-03 DXMaxT set to 6.00D-01 + The second derivative matrix: + r + r 0.01412 + Eigenvalues --- 0.01412 + RFO step: Lambda= 0.00000000D+00. + Quartic linear search produced a step of -0.01974. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + r 6.19380 0.00000 0.00010 0.00000 0.00010 6.19390 + Item Value Threshold Converged? + Maximum Force 0.000001 0.000450 YES + RMS Force 0.000001 0.000300 YES + Maximum Displacement 0.000105 0.001800 YES + RMS Displacement 0.000105 0.001200 YES + Predicted change in Energy=-4.580820D-11 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + ---------------------- ---------------------- + ! Name Value Derivative information (Atomic Units) ! + ------------------------------------------------------------------------ + ! r 3.2776 -DE/DX = 0.0 ! + ------------------------------------------------------------------------ + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Largest change from initial coordinates is atom 1 0.264 Angstoms. + Leave Link 103 at Thu May 22 13:36:09 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l202.exe) + ------------------------------------------------------------------------ + Z-MATRIX (ANGSTROMS AND DEGREES) + CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + ------------------------------------------------------------------------ + 1 1 Al + 2 2 Al 1 3.277617( 1) + ------------------------------------------------------------------------ + Z-Matrix orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 13 0 0.000000 0.000000 0.000000 + 2 13 0 0.000000 0.000000 3.277617 + --------------------------------------------------------------------- + Stoichiometry Al2(1+,2) + Framework group D*H[C*(Al.Al)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 13 0 0.000000 0.000000 1.638809 + 2 13 0 0.000000 0.000000 -1.638809 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 3.4870969 3.4870969 + Leave Link 202 at Thu May 22 13:36:10 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l601.exe) + Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) + (SGU) (SGG) (SGG) (SGU) (SGG) + Virtual (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) + (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) + (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) + Beta Orbitals: + Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) + (SGU) (SGG) (SGG) (SGU) + Virtual (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGG) + (PIU) (PIU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG) + (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) + The electronic state is 2-SGG. + Alpha occ. eigenvalues -- -55.63664 -55.63664 -4.16550 -4.16545 -2.77056 + Alpha occ. eigenvalues -- -2.77056 -2.77055 -2.77055 -2.76679 -2.76679 + Alpha occ. eigenvalues -- -0.51095 -0.45689 -0.32740 + Alpha virt. eigenvalues -- -0.29760 -0.29760 -0.25719 -0.25719 -0.20982 + Alpha virt. eigenvalues -- -0.04160 -0.01879 -0.01879 -0.01116 0.00555 + Alpha virt. eigenvalues -- 0.02739 0.02739 0.03585 0.03589 0.04138 + Alpha virt. eigenvalues -- 0.04138 0.06508 0.06512 0.06531 0.11711 + Alpha virt. eigenvalues -- 0.13970 0.13970 0.31079 + Beta occ. eigenvalues -- -55.63559 -55.63559 -4.16411 -4.16406 -2.76980 + Beta occ. eigenvalues -- -2.76980 -2.76979 -2.76979 -2.76325 -2.76324 + Beta occ. eigenvalues -- -0.49379 -0.44165 + Beta virt. eigenvalues -- -0.29091 -0.29091 -0.28807 -0.24992 -0.24992 + Beta virt. eigenvalues -- -0.18114 -0.02629 0.01133 0.01323 0.01323 + Beta virt. eigenvalues -- 0.02869 0.03185 0.03185 0.03951 0.03956 + Beta virt. eigenvalues -- 0.04713 0.04713 0.06770 0.06775 0.07673 + Beta virt. eigenvalues -- 0.14438 0.16380 0.16380 0.33509 + Condensed to atoms (all electrons): + 1 2 + 1 Al 12.422092 0.077908 + 2 Al 0.077908 12.422092 + Mulliken atomic charges: + 1 + 1 Al 0.500000 + 2 Al 0.500000 + Sum of Mulliken charges= 1.00000 + Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 Al 0.500000 + 2 Al 0.500000 + Sum of Mulliken charges= 1.00000 + Atomic-Atomic Spin Densities. + 1 2 + 1 Al 0.434912 0.065088 + 2 Al 0.065088 0.434912 + Mulliken atomic spin densities: + 1 + 1 Al 0.500000 + 2 Al 0.500000 + Sum of Mulliken spin densities= 1.00000 + Electronic spatial extent (au): <R**2>= 284.3258 + Charge= 1.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -18.8294 YY= -18.8294 ZZ= -9.3708 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -3.1529 YY= -3.1529 ZZ= 6.3057 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -32.4720 YYYY= -32.4720 ZZZZ= -392.4936 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -10.8240 XXZZ= -64.9342 YYZZ= -64.9342 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.728535616962D+01 E-N=-1.205451686665D+03 KE= 4.829876043101D+02 + Symmetry AG KE= 2.024930328707D+02 + Symmetry B1G KE= 8.860245912432D-39 + Symmetry B2G KE= 1.960486372775D+01 + Symmetry B3G KE= 1.960486372775D+01 + Symmetry AU KE= 1.027199717735D-38 + Symmetry B1U KE= 2.020708030997D+02 + Symmetry B2U KE= 1.960702044211D+01 + Symmetry B3U KE= 1.960702044211D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Al(27) 0.06130 71.45061 25.49535 23.83336 + 2 Al(27) 0.06130 71.45061 25.49535 23.83336 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.305065 -0.305065 0.610131 + 2 Atom -0.305065 -0.305065 0.610131 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.3051 -42.446 -15.146 -14.158 0.0000 1.0000 0.0000 + 1 Al(27) Bbb -0.3051 -42.446 -15.146 -14.158 1.0000 0.0000 0.0000 + Bcc 0.6101 84.891 30.291 28.317 0.0000 0.0000 1.0000 + + Baa -0.3051 -42.446 -15.146 -14.158 0.0000 1.0000 0.0000 + 2 Al(27) Bbb -0.3051 -42.446 -15.146 -14.158 1.0000 0.0000 0.0000 + Bcc 0.6101 84.891 30.291 28.317 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu May 22 13:36:11 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l9999.exe) + 1|1|UNPC-UNK|FOpt|UPBEPBE|CC-pVDZ|Al2(1+,2)|PCUSER|22-May-2008|1||#PBE + PBE/CC-PVDZ OPT=Z-MATRIX FREQ||Al2+ casno=32752946 method=61 basis=5|| + 1,2|Al|Al,1,r||r=3.27761704||Version=x86-Win32-G03RevB.05|State=2-SGG| + HF=-484.2822814|S2=0.757623|S2-1=0.|S2A=0.750026|RMSD=3.433e-009|RMSF= + 6.794e-007|Dipole=0.,0.,0.|PG=D*H [C*(Al1.Al1)]||@ + + + THE IRISH PIG + 'TWAS AN EVENING IN NOVEMBER, + AS I VERY WELL REMEMBER + I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, + BUT MY KNEES WERE ALL A'FLUTTER + SO I LANDED IN THE GUTTER, + AND A PIG CAME UP AND LAY DOWN BY MY SIDE. + + YES, I LAY THERE IN THE GUTTER + THINKING THOUGHTS I COULD NOT UTTER + WHEN A COLLEEN PASSING BY DID SOFTLY SAY, + 'YE CAN TELL A MAN THAT BOOZES + BY THE COMPANY THAT HE CHOOSES.' - + AT THAT, THE PIG GOT UP AND WALKED AWAY! + -- THE ECONOMIST, AUGUST 23, 1986 + Leave Link 9999 at Thu May 22 13:36:12 2008, MaxMem= 36000000 cpu: 0.0 + Job cpu time: 0 days 0 hours 1 minutes 43.0 seconds. + File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 + Normal termination of Gaussian 03 at Thu May 22 13:36:12 2008. + (Enter C:\G03W\l1.exe) + Link1: Proceeding to internal job step number 2. + ------------------------------------------------------------------ + #P Geom=AllCheck Guess=Read SCRF=Check GenChk UPBEPBE/CC-pVDZ Freq + ------------------------------------------------------------------ + 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; + 2/40=1/2; + 3/5=16,11=2,16=1,25=1,30=1,70=2,71=2,74=1009/1,2,3; + 4/5=1,7=2/1; + 5/5=2,38=6/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,18=1,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/10=4,30=1,46=1/3; + 99//99; + Leave Link 1 at Thu May 22 13:36:12 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l101.exe) + ------------------------------------- + Al2+ casno=32752946 method=61 basis=5 + ------------------------------------- + Z-Matrix taken from the checkpoint file: + gxx.chk + Charge = 1 Multiplicity = 2 + Al + Al,1,r + Variables: + r=3.27761704 + Recover connectivity data from disk. + Isotopes and Nuclear Properties: + + Atom 1 2 + IAtWgt= 27 27 + AtmWgt= 26.9815413 26.9815413 + IAtSpn= 5 5 + AtZEff= -11.5300000 -11.5300000 + AtQMom= 14.0000000 14.0000000 + AtGFac= 3.6415040 3.6415040 + Leave Link 101 at Thu May 22 13:36:13 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + ---------------------- ---------------------- + ! Name Value Derivative information (Atomic Units) ! + ------------------------------------------------------------------------ + ! r 3.2776 calculate D2E/DX2 analytically ! + ------------------------------------------------------------------------ + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu May 22 13:36:14 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 13 0 0.000000 0.000000 -1.638809 + 2 13 0 0.000000 0.000000 1.638809 + --------------------------------------------------------------------- + Stoichiometry Al2(1+,2) + Framework group D*H[C*(Al.Al)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 13 0 0.000000 0.000000 1.638809 + 2 13 0 0.000000 0.000000 -1.638809 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 3.4870969 3.4870969 + Leave Link 202 at Thu May 22 13:36:14 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l301.exe) + Standard basis: CC-pVDZ (5D, 7F) + There are 9 symmetry adapted basis functions of AG symmetry. + There are 1 symmetry adapted basis functions of B1G symmetry. + There are 4 symmetry adapted basis functions of B2G symmetry. + There are 4 symmetry adapted basis functions of B3G symmetry. + There are 1 symmetry adapted basis functions of AU symmetry. + There are 9 symmetry adapted basis functions of B1U symmetry. + There are 4 symmetry adapted basis functions of B2U symmetry. + There are 4 symmetry adapted basis functions of B3U symmetry. + Integral buffers will be 262144 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 36 basis functions, 146 primitive gaussians, 38 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 27.2853561696 Hartrees. + IExCor=1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 Big=F + Leave Link 301 at Thu May 22 13:36:15 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 36 RedAO= T NBF= 9 1 4 4 1 9 4 4 + NBsUse= 36 1.00D-06 NBFU= 9 1 4 4 1 9 4 4 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. + NRdTot= 116 NPtTot= 14728 NUsed= 15255 NTot= 15271 + NSgBfM= 37 37 37 37. + Leave Link 302 at Thu May 22 13:36:16 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu May 22 13:36:17 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l401.exe) + Initial guess read from the checkpoint file: + gxx.chk + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Alpha Orbitals: + Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) + (SGU) (SGG) (SGG) (SGU) (SGG) + Virtual (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) + (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) + (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) + Beta Orbitals: + Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) + (SGU) (SGG) (SGG) (SGU) + Virtual (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGG) + (PIU) (PIU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG) + (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 2-SGG. + <S**2> of initial guess= 0.7576 + Leave Link 401 at Thu May 22 13:36:17 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l502.exe) + UHF open shell SCF: + 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. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 15254 words used for storage of precomputed grid. + Keep R1 integrals in memory in canonical form, NReq= 771360. + IEnd= 37536 IEndB= 37536 NGot= 36000000 MDV= 35705662 + LenX= 35705662 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + + Cycle 1 Pass 1 IDiag 1: + E= -484.282281400579 + DIIS: error= 9.19D-10 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -484.282281400579 IErMin= 1 ErrMin= 9.19D-10 + ErrMax= 9.19D-10 EMaxC= 1.00D-01 BMatC= 1.28D-16 BMatP= 1.28D-16 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.030 Goal= None Shift= 0.000 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=4.54D-10 MaxDP=6.92D-09 OVMax= 7.31D-09 + + SCF Done: E(UPBE-PBE) = -484.282281401 A.U. after 1 cycles + Convg = 0.4539D-09 -V/T = 2.0027 + S**2 = 0.7576 + KE= 4.829876042454D+02 PE=-1.205451686600D+03 EE= 2.108964447846D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7576, after 0.7500 + Leave Link 502 at Thu May 22 13:36:19 2008, MaxMem= 36000000 cpu: 1.0 + (Enter C:\G03W\l801.exe) + Range of M.O.s used for correlation: 1 36 + NBasis= 36 NAE= 13 NBE= 12 NFC= 0 NFV= 0 + NROrb= 36 NOA= 13 NOB= 12 NVA= 23 NVB= 24 + + **** Warning!!: The smallest alpha delta epsilon is 0.29790656D-01 + + Leave Link 801 at Thu May 22 13:36:19 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l1101.exe) + Using compressed storage, NAtomX= 2. + Will process 3 centers per pass. + Leave Link 1101 at Thu May 22 13:36:20 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l1102.exe) + Use density number 0. + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu May 22 13:36:21 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 2. + Integral derivatives from FoFDir, PRISM(SPDF). + Do as many integral derivatives as possible in FoFDir. + G2DrvN: MDV= 35999986. + G2DrvN: will do 3 centers at a time, making 1 passes doing MaxLOS=2. + Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. + Petite list used in FoFCou. + FoFDir/FoFCou used for L=0 through L=2. + Leave Link 1110 at Thu May 22 13:36:23 2008, MaxMem= 36000000 cpu: 1.0 + (Enter C:\G03W\l1002.exe) + Minotr: UHF wavefunction. + Direct CPHF calculation. + Solving linear equations simultaneously. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Using symmetry in CPHF. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. + MDV= 36000000 using IRadAn= 2. + Store integrals in memory, NReq= 705401. + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 2 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + There are 6 degrees of freedom in the 1st order CPHF. + 6 vectors were produced by pass 0. + AX will form 6 AO Fock derivatives at one time. + 6 vectors were produced by pass 1. + 6 vectors were produced by pass 2. + 6 vectors were produced by pass 3. + 6 vectors were produced by pass 4. + 6 vectors were produced by pass 5. + 6 vectors were produced by pass 6. + 4 vectors were produced by pass 7. + 1 vectors were produced by pass 8. + Inv2: IOpt= 1 Iter= 1 AM= 1.30D-15 Conv= 1.00D-12. + Inverted reduced A of dimension 47 with in-core refinement. + Isotropic polarizability for W= 0.000000 83.11 Bohr**3. + End of Minotr Frequency-dependent properties file 721 does not exist. + Leave Link 1002 at Thu May 22 13:36:27 2008, MaxMem= 36000000 cpu: 3.0 + (Enter C:\G03W\l601.exe) + Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) + (SGU) (SGG) (SGG) (SGU) (SGG) + Virtual (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) + (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) + (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) + Beta Orbitals: + Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) + (SGU) (SGG) (SGG) (SGU) + Virtual (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGG) + (PIU) (PIU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG) + (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) + The electronic state is 2-SGG. + Alpha occ. eigenvalues -- -55.63664 -55.63664 -4.16550 -4.16545 -2.77056 + Alpha occ. eigenvalues -- -2.77056 -2.77055 -2.77055 -2.76679 -2.76679 + Alpha occ. eigenvalues -- -0.51095 -0.45689 -0.32740 + Alpha virt. eigenvalues -- -0.29760 -0.29760 -0.25719 -0.25719 -0.20982 + Alpha virt. eigenvalues -- -0.04160 -0.01879 -0.01879 -0.01116 0.00555 + Alpha virt. eigenvalues -- 0.02739 0.02739 0.03585 0.03589 0.04138 + Alpha virt. eigenvalues -- 0.04138 0.06508 0.06512 0.06531 0.11711 + Alpha virt. eigenvalues -- 0.13970 0.13970 0.31079 + Beta occ. eigenvalues -- -55.63559 -55.63559 -4.16411 -4.16406 -2.76980 + Beta occ. eigenvalues -- -2.76980 -2.76979 -2.76979 -2.76325 -2.76324 + Beta occ. eigenvalues -- -0.49379 -0.44165 + Beta virt. eigenvalues -- -0.29091 -0.29091 -0.28807 -0.24992 -0.24992 + Beta virt. eigenvalues -- -0.18114 -0.02629 0.01133 0.01323 0.01323 + Beta virt. eigenvalues -- 0.02869 0.03185 0.03185 0.03951 0.03956 + Beta virt. eigenvalues -- 0.04713 0.04713 0.06770 0.06775 0.07673 + Beta virt. eigenvalues -- 0.14438 0.16380 0.16380 0.33509 + Condensed to atoms (all electrons): + 1 2 + 1 Al 12.422092 0.077908 + 2 Al 0.077908 12.422092 + Mulliken atomic charges: + 1 + 1 Al 0.500000 + 2 Al 0.500000 + Sum of Mulliken charges= 1.00000 + Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 Al 0.500000 + 2 Al 0.500000 + Sum of Mulliken charges= 1.00000 + Atomic-Atomic Spin Densities. + 1 2 + 1 Al 0.434912 0.065088 + 2 Al 0.065088 0.434912 + Mulliken atomic spin densities: + 1 + 1 Al 0.500000 + 2 Al 0.500000 + Sum of Mulliken spin densities= 1.00000 + APT atomic charges: + 1 + 1 Al 0.500000 + 2 Al 0.500000 + Sum of APT charges= 1.00000 + APT Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 Al 0.500000 + 2 Al 0.500000 + Sum of APT charges= 1.00000 + Electronic spatial extent (au): <R**2>= 284.3258 + Charge= 1.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -18.8294 YY= -18.8294 ZZ= -9.3708 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -3.1529 YY= -3.1529 ZZ= 6.3057 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -32.4720 YYYY= -32.4720 ZZZZ= -392.4936 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -10.8240 XXZZ= -64.9342 YYZZ= -64.9342 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.728535616962D+01 E-N=-1.205451686547D+03 KE= 4.829876042454D+02 + Symmetry AG KE= 2.024930328524D+02 + Symmetry B1G KE= 8.860245846255D-39 + Symmetry B2G KE= 1.960486372006D+01 + Symmetry B3G KE= 1.960486372006D+01 + Symmetry AU KE= 1.027199756432D-38 + Symmetry B1U KE= 2.020708030839D+02 + Symmetry B2U KE= 1.960702043448D+01 + Symmetry B3U KE= 1.960702043448D+01 + Exact polarizability: 54.256 0.000 54.256 0.000 0.000 140.819 + Approx polarizability: 104.376 0.000 104.376 0.000 0.000 260.649 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Al(27) 0.06130 71.45061 25.49535 23.83336 + 2 Al(27) 0.06130 71.45061 25.49535 23.83336 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.305065 -0.305065 0.610131 + 2 Atom -0.305065 -0.305065 0.610131 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.3051 -42.446 -15.146 -14.158 1.0000 0.0000 0.0000 + 1 Al(27) Bbb -0.3051 -42.446 -15.146 -14.158 0.0000 1.0000 0.0000 + Bcc 0.6101 84.891 30.291 28.317 0.0000 0.0000 1.0000 + + Baa -0.3051 -42.446 -15.146 -14.158 1.0000 0.0000 0.0000 + 2 Al(27) Bbb -0.3051 -42.446 -15.146 -14.158 0.0000 1.0000 0.0000 + Bcc 0.6101 84.891 30.291 28.317 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu May 22 13:36:28 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Thu May 22 13:36:29 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu May 22 13:36:30 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l703.exe) + Compute integral second derivatives, UseDBF=F. + Integral derivatives from FoFDir, PRISM(SPDF). + Calling FoFCou, ICntrl= 10527 FMM=F ISym2X=1 I1Cent= 0 ISCF1= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. + Petite list used in FoFCou. + Leave Link 703 at Thu May 22 13:36:33 2008, MaxMem= 36000000 cpu: 3.0 + (Enter C:\G03W\l716.exe) + Dipole = 1.89624127D-16 4.42767580D-34 1.66412684D-14 + Polarizability= 5.42562459D+01-2.68709966D-09 5.42562459D+01 + 8.37690181D-10 2.38258258D-10 1.40819128D+02 + Full mass-weighted force constant matrix: + Low frequencies --- -0.0038 -0.0037 -0.0033 4.8497 4.8497 148.4167 + Diagonal vibrational polarizability: + 0.0000000 0.0000000 0.0000000 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 + SGG + Frequencies -- 148.4167 + Red. masses -- 26.9815 + Frc consts -- 0.3502 + IR Inten -- 0.0000 + Atom AN X Y Z + 1 13 0.00 0.00 0.71 + 2 13 0.00 0.00 -0.71 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 13 and mass 26.98154 + Atom 2 has atomic number 13 and mass 26.98154 + Molecular mass: 53.96308 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + EIGENVALUES -- 0.00000 517.54833 517.54833 + X 0.00000 -0.66768 0.74445 + Y 0.00000 0.74445 0.66768 + Z 1.00000 0.00000 0.00000 + This molecule is a prolate symmetric top. + Rotational symmetry number 2. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperature (Kelvin) 0.16735 + Rotational constant (GHZ): 3.487097 + Zero-point vibrational energy 887.7 (Joules/Mol) + 0.21217 (Kcal/Mol) + Warning -- explicit consideration of 1 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 213.54 + (Kelvin) + + Zero-point correction= 0.000338 (Hartree/Particle) + Thermal correction to Energy= 0.003345 + Thermal correction to Enthalpy= 0.004289 + Thermal correction to Gibbs Free Energy= -0.023000 + Sum of electronic and zero-point Energies= -484.281943 + Sum of electronic and thermal Energies= -484.278937 + Sum of electronic and thermal Enthalpies= -484.277993 + Sum of electronic and thermal Free Energies= -484.305281 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 2.099 6.872 57.434 + Electronic 0.000 0.000 1.377 + Translational 0.889 2.981 37.879 + Rotational 0.592 1.987 15.484 + Vibrational 0.618 1.904 2.692 + Vibration 1 0.618 1.904 2.692 + Q Log10(Q) Ln(Q) + Total Bot 0.379415D+11 10.579115 24.359312 + Total V=0 0.542798D+11 10.734638 24.717418 + Vib (Bot) 0.136684D+01 0.135716 0.312498 + Vib (Bot) 1 0.136684D+01 0.135716 0.312498 + Vib (V=0) 0.195542D+01 0.291239 0.670603 + Vib (V=0) 1 0.195542D+01 0.291239 0.670603 + Electronic 0.200000D+01 0.301030 0.693147 + Translational 0.155812D+08 7.192600 16.561574 + Rotational 0.890776D+03 2.949769 6.792093 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 13 0.000000000 0.000000000 -0.000001178 + 2 13 0.000000000 0.000000000 0.000001178 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000001178 RMS 0.000000680 + ------------------------------------------------------------------------ + Internal Coordinate Forces (Hartree/Bohr or radian) + Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J + ------------------------------------------------------------------------ + 1 Al + 2 Al 1 0.000001( 1) + ------------------------------------------------------------------------ + Internal Forces: Max 0.000001178 RMS 0.000001178 + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.120074D-04 + 2 0.000000D+00 0.120074D-04 + 3 0.000000D+00 0.000000D+00 0.112459D-01 + 4 -0.120075D-04 0.000000D+00 0.000000D+00 0.120074D-04 + 5 0.000000D+00 -0.120074D-04 0.000000D+00 0.000000D+00 0.120074D-04 + 6 0.000000D+00 0.000000D+00 -0.112459D-01 0.000000D+00 0.000000D+00 + 6 + 6 0.112459D-01 + Force constants in internal coordinates: + 1 + 1 0.112459D-01 + Leave Link 716 at Thu May 22 13:36:34 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + The second derivative matrix: + r + r 0.01125 + Eigenvalues --- 0.01125 + Angle between quadratic step and forces= 0.00 degrees. + Linear search not attempted -- first point. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + r 6.19380 0.00000 0.00000 0.00010 0.00010 6.19390 + Item Value Threshold Converged? + Maximum Force 0.000001 0.000450 YES + RMS Force 0.000001 0.000300 YES + Maximum Displacement 0.000105 0.001800 YES + RMS Displacement 0.000105 0.001200 YES + Predicted change in Energy=-6.165124D-11 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + ---------------------- ---------------------- + ! Name Value Derivative information (Atomic Units) ! + ------------------------------------------------------------------------ + ! r 3.2776 -DE/DX = 0.0 ! + ------------------------------------------------------------------------ + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Thu May 22 13:36:35 2008, MaxMem= 36000000 cpu: 0.0 + (Enter C:\G03W\l9999.exe) + 1|1|UNPC-UNK|Freq|UPBEPBE|CC-pVDZ|Al2(1+,2)|PCUSER|22-May-2008|1||#P G + EOM=ALLCHECK GUESS=READ SCRF=CHECK GENCHK UPBEPBE/CC-PVDZ FREQ||Al2+ c + asno=32752946 method=61 basis=5||1,2|Al|Al,1,r||r=3.27761704||Version= + x86-Win32-G03RevB.05|State=2-SGG|HF=-484.2822814|S2=0.757623|S2-1=0.|S + 2A=0.750026|RMSD=4.539e-010|RMSF=6.799e-007|Dipole=0.,0.,0.|DipoleDeri + v=0.5,0.,0.,0.,0.5,0.,0.,0.,0.5,0.5,0.,0.,0.,0.5,0.,0.,0.,0.5|Polar=54 + .2562459,0.,54.2562459,0.,0.,140.8191279|PG=D*H [C*(Al1.Al1)]|NImag=0| + |0.00001201,0.,0.00001201,0.,0.,0.01124589,-0.00001201,0.,0.,0.0000120 + 1,0.,-0.00001201,0.,0.,0.00001201,0.,0.,-0.01124589,0.,0.,0.01124589|| + 0.,0.,0.00000118,0.,0.,-0.00000118|||@ + + + THE IRISH PIG + 'TWAS AN EVENING IN NOVEMBER, + AS I VERY WELL REMEMBER + I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, + BUT MY KNEES WERE ALL A'FLUTTER + SO I LANDED IN THE GUTTER, + AND A PIG CAME UP AND LAY DOWN BY MY SIDE. + + YES, I LAY THERE IN THE GUTTER + THINKING THOUGHTS I COULD NOT UTTER + WHEN A COLLEEN PASSING BY DID SOFTLY SAY, + 'YE CAN TELL A MAN THAT BOOZES + BY THE COMPANY THAT HE CHOOSES.' - + AT THAT, THE PIG GOT UP AND WALKED AWAY! + -- THE ECONOMIST, AUGUST 23, 1986 + Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. + File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 + Normal termination of Gaussian 03 at Thu May 22 13:36:35 2008.