Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000442 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-2.005775D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3143 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2572 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2532 -DE/DX = 0.0 ! ! R4 R(1,5) 1.8704 -DE/DX = 0.0 ! ! R5 R(1,6) 1.9296 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4114 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0791 -DE/DX = 0.0 ! ! R8 R(5,10) 1.8537 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0796 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0831 -DE/DX = 0.0 ! ! A1 A(2,1,3) 96.0177 -DE/DX = 0.0 ! ! A2 A(2,1,4) 95.9295 -DE/DX = 0.0 ! ! A3 A(2,1,5) 113.8252 -DE/DX = 0.0 ! ! A4 A(2,1,6) 156.9416 -DE/DX = 0.0 ! ! A5 A(3,1,5) 94.1001 -DE/DX = 0.0 ! ! A6 A(3,1,6) 91.0761 -DE/DX = 0.0 ! ! A7 A(4,1,5) 110.502 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.5181 -DE/DX = 0.0 ! ! A9 A(1,5,9) 112.0043 -DE/DX = 0.0 ! ! A10 A(1,5,10) 115.6014 -DE/DX = 0.0 ! ! A11 A(6,5,9) 123.377 -DE/DX = 0.0 ! ! A12 A(6,5,10) 119.5555 -DE/DX = 0.0 ! ! A13 A(9,5,10) 109.7352 -DE/DX = 0.0 ! ! A14 A(1,6,7) 113.0167 -DE/DX = 0.0 ! ! A15 A(1,6,8) 112.2323 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.2675 -DE/DX = 0.0 ! ! A17 A(5,6,8) 117.2168 -DE/DX = 0.0 ! ! A18 A(7,6,8) 117.6263 -DE/DX = 0.0 ! ! D1 D(2,1,5,9) -66.5855 -DE/DX = 0.0 ! ! D2 D(2,1,5,10) 60.1044 -DE/DX = 0.0 ! ! D3 D(3,1,5,9) 31.8414 -DE/DX = 0.0 ! ! D4 D(3,1,5,10) 158.5313 -DE/DX = 0.0 ! ! D5 D(4,1,5,9) -173.1851 -DE/DX = 0.0 ! ! D6 D(4,1,5,10) -46.4952 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 99.7412 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -124.3759 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -152.089 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -16.2061 -DE/DX = 0.0 ! ! D11 D(4,1,6,7) -6.8182 -DE/DX = 0.0 ! ! D12 D(4,1,6,8) 129.0647 -DE/DX = 0.0 ! ! D13 D(9,5,6,7) 152.043 -DE/DX = 0.0 ! ! D14 D(9,5,6,8) -0.3277 -DE/DX = 0.0 ! ! D15 D(10,5,6,7) 5.0684 -DE/DX = 0.0 ! ! D16 D(10,5,6,8) -147.3022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.319 Angstoms. Leave Link 103 at Sat Feb 6 19:40:43 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.991088 0.401157 -0.182224 2 17 0 -0.912278 -1.481804 1.160995 3 17 0 -3.214174 0.325369 -0.565738 4 17 0 1.053854 0.126938 -1.087653 5 6 0 -1.074769 2.007326 0.772511 6 6 0 -0.945412 2.283200 -0.605636 7 1 0 0.009689 2.605917 -0.991950 8 1 0 -1.835186 2.606594 -1.131736 9 1 0 -2.002972 2.108173 1.313580 10 17 0 0.351575 2.338746 1.909207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.314302 0.000000 3 Cl 2.257197 3.397971 0.000000 4 Cl 2.253173 3.392660 4.304397 0.000000 5 C 1.870374 3.514449 3.032646 3.395159 0.000000 6 C 1.929624 4.159007 2.996995 2.979743 1.411428 7 H 2.553072 4.711120 3.971882 2.691612 2.155848 8 H 2.545196 4.777381 2.725059 3.807517 2.136238 9 H 2.485004 3.755108 2.859587 4.362958 1.079114 10 Cl 3.151361 4.093134 4.784726 3.790311 1.853746 6 7 8 9 10 6 C 0.000000 7 H 1.079630 0.000000 8 H 1.083080 1.850163 0.000000 9 H 2.198286 3.100649 2.501229 0.000000 10 Cl 2.830140 2.933424 3.755130 2.439637 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0035705 0.7677287 0.6796244 Leave Link 202 at Sat Feb 6 19:40:43 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -297.99447-100.70796-100.64318-100.63502-100.60587 Alpha occ. eigenvalues -- -35.63357 -30.99284 -30.98616 -30.96890 -10.10071 Alpha occ. eigenvalues -- -10.03135 -9.27550 -9.20918 -9.20093 -9.17107 Alpha occ. eigenvalues -- -7.04867 -7.03731 -7.03672 -6.97916 -6.97260 Alpha occ. eigenvalues -- -6.97161 -6.97059 -6.96456 -6.96332 -6.94025 Alpha occ. eigenvalues -- -6.93513 -6.93398 -3.97674 -2.55738 -2.54841 Alpha occ. eigenvalues -- -2.51427 -0.75593 -0.66734 -0.63157 -0.62524 Alpha occ. eigenvalues -- -0.59219 -0.49091 -0.39086 -0.35681 -0.28370 Alpha occ. eigenvalues -- -0.27805 -0.23011 -0.21958 -0.21380 -0.20245 Alpha occ. eigenvalues -- -0.19492 -0.18543 -0.17841 -0.17492 -0.17033 Alpha occ. eigenvalues -- -0.15457 -0.14239 -0.13172 -0.12105 -0.11268 Alpha occ. eigenvalues -- -0.10806 Alpha virt. eigenvalues -- -0.00497 0.07588 0.12487 0.16419 0.18104 Alpha virt. eigenvalues -- 0.19712 0.20855 0.26988 0.29355 0.33071 Alpha virt. eigenvalues -- 0.34661 0.36838 0.40980 0.41562 0.45429 Alpha virt. eigenvalues -- 0.66196 0.67292 0.69264 0.70185 0.71681 Alpha virt. eigenvalues -- 0.73731 0.75894 0.76971 0.78695 0.80724 Alpha virt. eigenvalues -- 0.82649 0.87847 0.88716 0.90367 0.92776 Alpha virt. eigenvalues -- 0.94292 0.95717 0.99069 1.01833 1.05132 Alpha virt. eigenvalues -- 1.09698 1.13735 1.21265 1.22718 1.40309 Alpha virt. eigenvalues -- 1.85297 1.93296 1.98302 3.18187 3.22684 Alpha virt. eigenvalues -- 3.24334 3.36706 3.37683 23.42044 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.156956 0.253842 0.137068 0.156600 -0.159820 -0.046034 2 Cl 0.253842 17.271289 -0.031181 -0.028589 -0.012703 0.000644 3 Cl 0.137068 -0.031181 17.347373 -0.001912 -0.022565 -0.028288 4 Cl 0.156600 -0.028589 -0.001912 17.320738 -0.014057 -0.018967 5 C -0.159820 -0.012703 -0.022565 -0.014057 6.440514 -0.016872 6 C -0.046034 0.000644 -0.028288 -0.018967 -0.016872 6.111081 7 H -0.016611 -0.000030 0.001578 -0.004213 -0.026237 0.328481 8 H -0.034881 -0.000072 0.002263 0.001646 -0.020400 0.320194 9 H -0.034718 -0.001307 0.008962 -0.000211 0.323119 -0.024734 10 Cl -0.061475 -0.000812 0.000791 0.001878 0.140291 -0.050289 7 8 9 10 1 Ni -0.016611 -0.034881 -0.034718 -0.061475 2 Cl -0.000030 -0.000072 -0.001307 -0.000812 3 Cl 0.001578 0.002263 0.008962 0.000791 4 Cl -0.004213 0.001646 -0.000211 0.001878 5 C -0.026237 -0.020400 0.323119 0.140291 6 C 0.328481 0.320194 -0.024734 -0.050289 7 H 0.469663 -0.025990 0.001524 0.002972 8 H -0.025990 0.496222 -0.000596 0.001897 9 H 0.001524 -0.000596 0.468952 -0.038013 10 Cl 0.002972 0.001897 -0.038013 16.992865 Mulliken atomic charges: 1 1 Ni 0.649072 2 Cl -0.451079 3 Cl -0.414091 4 Cl -0.412913 5 C -0.631270 6 C -0.575215 7 H 0.268863 8 H 0.259715 9 H 0.297022 10 Cl 0.009896 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.649072 2 Cl -0.451079 3 Cl -0.414091 4 Cl -0.412913 5 C -0.334248 6 C -0.046636 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 Cl 0.009896 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 2315.7647 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3646 Y= 2.7843 Z= -1.1402 Tot= 4.5136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.2326 YY= -89.3386 ZZ= -89.9991 XY= -5.1012 XZ= 0.2645 YZ= 1.3216 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7092 YY= 5.1849 ZZ= 4.5243 XY= -5.1012 XZ= 0.2645 YZ= 1.3216 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 262.8350 YYY= -151.1758 ZZZ= -53.0295 XYY= 65.1866 XXY= -46.8861 XXZ= -1.6317 XZZ= 65.7507 YZZ= -50.3773 YYZ= -31.7383 XYZ= -7.7523 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1522.6556 YYYY= -1157.7137 ZZZZ= -684.7435 XXXY= 61.9145 XXXZ= -46.4906 YYYX= 38.1780 YYYZ= -103.9141 ZZZX= -6.3947 ZZZY= -87.4944 XXYY= -394.5269 XXZZ= -330.3057 YYZZ= -310.5779 XXYZ= -10.8222 YYXZ= -2.9233 ZZXY= 9.4848 N-N= 9.641816846521D+02 E-N=-1.006258329530D+04 KE= 3.398102019258D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:40:43 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\FOpt\RB3LYP\3-21G\C2H3Cl4Ni1(1-)\CSY07\06-Feb-2010 \0\\#p b3lyp/3-21g geom=connectivity opt(maxcycle=50) freq nosymm\\Ini tial opt and freq check\\-1,1\Ni,-0.9910884542,0.4011572527,-0.1822239 601\Cl,-0.9122775503,-1.4818042365,1.1609950854\Cl,-3.2141742357,0.325 3689177,-0.5657377738\Cl,1.0538536169,0.1269379767,-1.0876534299\C,-1. 0747691302,2.0073260603,0.7725110553\C,-0.945411554,2.2832003616,-0.60 56357088\H,0.0096887967,2.6059165908,-0.9919496231\H,-1.8351861653,2.6 065939248,-1.1317355815\H,-2.0029723083,2.1081732122,1.3135805\Cl,0.35 15754044,2.3387459497,1.9092065966\\Version=EM64L-GDVRevH.01\HF=-3410. 8802649\RMSD=7.730e-09\RMSF=2.286e-05\Dipole=-0.2077617,2.2284908,-0.1 221562\Quadrupole=-7.2185277,3.8548153,3.3637124,-3.7925827,0.1966525, 0.9825523\PG=C01 [X(C2H3Cl4Ni1)]\\@ The archive entry for this job was punched. ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Leave Link 9999 at Sat Feb 6 19:40:44 2010, MaxMem= 33554432 cpu: 0.0 Job cpu time: 0 days 0 hours 12 minutes 34.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:40:44 2010. (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq ----------------------------------------------------------------- 1/6=50,10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/12=2,15=1,40=1/2; 3/5=5,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/6=50,10=4,30=1,46=1/3; 99//99; Leave Link 1 at Sat Feb 6 19:40:44 2010, MaxMem= 0 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) -------------------------- Initial opt and freq check -------------------------- Redundant internal coordinates taken from checkpoint file: /work/csy07/Mod2/1-Ni-nosymm/3.chk Charge = -1 Multiplicity = 1 Ni,0,-0.9910884542,0.4011572527,-0.1822239601 Cl,0,-0.9122775503,-1.4818042365,1.1609950854 Cl,0,-3.2141742357,0.3253689177,-0.5657377738 Cl,0,1.0538536169,0.1269379767,-1.0876534299 C,0,-1.0747691302,2.0073260603,0.7725110553 C,0,-0.945411554,2.2832003616,-0.6056357088 H,0,0.0096887967,2.6059165908,-0.9919496231 H,0,-1.8351861653,2.6065939248,-1.1317355815 H,0,-2.0029723083,2.1081732122,1.3135805 Cl,0,0.3515754044,2.3387459497,1.9092065966 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 58 35 35 35 12 12 1 1 1 35 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 34.9688527 NucSpn= 0 3 3 3 0 0 1 1 1 3 AtZEff= -25.4800000 -14.2400000 -14.2400000 -14.2400000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -14.2400000 NQMom= 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -8.1650000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.8218740 Leave Link 101 at Sat Feb 6 19:40:44 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3143 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.2572 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2532 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.8704 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.9296 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4114 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.0791 calculate D2E/DX2 analytically ! ! R8 R(5,10) 1.8537 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0796 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0831 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 96.0177 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 95.9295 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 113.8252 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 156.9416 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 94.1001 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 91.0761 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 110.502 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 90.5181 calculate D2E/DX2 analytically ! ! A9 A(1,5,9) 112.0043 calculate D2E/DX2 analytically ! ! A10 A(1,5,10) 115.6014 calculate D2E/DX2 analytically ! ! A11 A(6,5,9) 123.377 calculate D2E/DX2 analytically ! ! A12 A(6,5,10) 119.5555 calculate D2E/DX2 analytically ! ! A13 A(9,5,10) 109.7352 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 113.0167 calculate D2E/DX2 analytically ! ! A15 A(1,6,8) 112.2323 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 119.2675 calculate D2E/DX2 analytically ! ! A17 A(5,6,8) 117.2168 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 117.6263 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,9) -66.5855 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,10) 60.1044 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,9) 31.8414 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,10) 158.5313 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,9) -173.1851 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,10) -46.4952 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 99.7412 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -124.3759 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -152.089 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -16.2061 calculate D2E/DX2 analytically ! ! D11 D(4,1,6,7) -6.8182 calculate D2E/DX2 analytically ! ! D12 D(4,1,6,8) 129.0647 calculate D2E/DX2 analytically ! ! D13 D(9,5,6,7) 152.043 calculate D2E/DX2 analytically ! ! D14 D(9,5,6,8) -0.3277 calculate D2E/DX2 analytically ! ! D15 D(10,5,6,7) 5.0684 calculate D2E/DX2 analytically ! ! D16 D(10,5,6,8) -147.3022 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 Sat Feb 6 19:40:44 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.991088 0.401157 -0.182224 2 17 0 -0.912278 -1.481804 1.160995 3 17 0 -3.214174 0.325369 -0.565738 4 17 0 1.053854 0.126938 -1.087653 5 6 0 -1.074769 2.007326 0.772511 6 6 0 -0.945412 2.283200 -0.605636 7 1 0 0.009689 2.605917 -0.991950 8 1 0 -1.835186 2.606594 -1.131736 9 1 0 -2.002972 2.108173 1.313580 10 17 0 0.351575 2.338746 1.909207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.314302 0.000000 3 Cl 2.257197 3.397971 0.000000 4 Cl 2.253173 3.392660 4.304397 0.000000 5 C 1.870374 3.514449 3.032646 3.395159 0.000000 6 C 1.929624 4.159007 2.996995 2.979743 1.411428 7 H 2.553072 4.711120 3.971882 2.691612 2.155848 8 H 2.545196 4.777381 2.725059 3.807517 2.136238 9 H 2.485004 3.755108 2.859587 4.362958 1.079114 10 Cl 3.151361 4.093134 4.784726 3.790311 1.853746 6 7 8 9 10 6 C 0.000000 7 H 1.079630 0.000000 8 H 1.083080 1.850163 0.000000 9 H 2.198286 3.100649 2.501229 0.000000 10 Cl 2.830140 2.933424 3.755130 2.439637 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0035705 0.7677287 0.6796244 Leave Link 202 at Sat Feb 6 19:40:44 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.1816846521 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:40:44 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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. NBasis= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:40:44 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:40:45 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/csy07/Mod2/1-Ni-nosymm/3.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:40:45 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed 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. Two-electron integral symmetry not used. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 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= -3410.88026486100 DIIS: error= 1.69D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.88026486100 IErMin= 1 ErrMin= 1.69D-08 ErrMax= 1.69D-08 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 1.31D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.89D-09 MaxDP=6.42D-08 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.88026486 A.U. after 1 cycles Convg = 0.5888D-08 -V/T = 2.0038 KE= 3.398102014557D+03 PE=-1.006258329060D+04 EE= 2.289419326527D+03 Leave Link 502 at Sat Feb 6 19:40:48 2010, MaxMem= 33554432 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 105 NBasis= 105 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 105 NOA= 56 NOB= 56 NVA= 49 NVB= 49 **** Warning!!: The largest alpha MO coefficient is 0.11131225D+02 Leave Link 801 at Sat Feb 6 19:40:48 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Leave Link 1101 at Sat Feb 6 19:40:48 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Feb 6 19:40:48 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 10. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 33554349. G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. Leave Link 1110 at Sat Feb 6 19:41:22 2010, MaxMem= 33554432 cpu: 33.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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 SortEE=F KeepMc=T. MDV= 33554328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=16310521. 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. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. 30 vectors produced by pass 0 Test12= 8.32D-15 3.03D-09 XBig12= 1.63D+02 6.14D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.32D-15 3.03D-09 XBig12= 8.02D+01 3.33D+00. 30 vectors produced by pass 2 Test12= 8.32D-15 3.03D-09 XBig12= 1.50D+00 2.19D-01. 30 vectors produced by pass 3 Test12= 8.32D-15 3.03D-09 XBig12= 1.10D-02 2.24D-02. 30 vectors produced by pass 4 Test12= 8.32D-15 3.03D-09 XBig12= 3.04D-05 1.05D-03. 30 vectors produced by pass 5 Test12= 8.32D-15 3.03D-09 XBig12= 5.77D-08 3.74D-05. 10 vectors produced by pass 6 Test12= 8.32D-15 3.03D-09 XBig12= 7.88D-11 1.10D-06. 3 vectors produced by pass 7 Test12= 8.32D-15 3.03D-09 XBig12= 1.03D-13 4.97D-08. Inverted reduced A of dimension 193 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Leave Link 1002 at Sat Feb 6 19:42:01 2010, MaxMem= 33554432 cpu: 39.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -297.99447-100.70796-100.64319-100.63502-100.60587 Alpha occ. eigenvalues -- -35.63357 -30.99284 -30.98616 -30.96890 -10.10071 Alpha occ. eigenvalues -- -10.03135 -9.27550 -9.20918 -9.20093 -9.17107 Alpha occ. eigenvalues -- -7.04867 -7.03731 -7.03672 -6.97916 -6.97260 Alpha occ. eigenvalues -- -6.97161 -6.97059 -6.96456 -6.96332 -6.94025 Alpha occ. eigenvalues -- -6.93513 -6.93398 -3.97674 -2.55738 -2.54841 Alpha occ. eigenvalues -- -2.51427 -0.75593 -0.66734 -0.63157 -0.62524 Alpha occ. eigenvalues -- -0.59219 -0.49091 -0.39086 -0.35681 -0.28370 Alpha occ. eigenvalues -- -0.27805 -0.23011 -0.21958 -0.21380 -0.20245 Alpha occ. eigenvalues -- -0.19492 -0.18543 -0.17841 -0.17492 -0.17033 Alpha occ. eigenvalues -- -0.15457 -0.14239 -0.13172 -0.12105 -0.11268 Alpha occ. eigenvalues -- -0.10806 Alpha virt. eigenvalues -- -0.00497 0.07588 0.12487 0.16419 0.18104 Alpha virt. eigenvalues -- 0.19712 0.20855 0.26988 0.29355 0.33071 Alpha virt. eigenvalues -- 0.34661 0.36838 0.40980 0.41562 0.45429 Alpha virt. eigenvalues -- 0.66196 0.67292 0.69264 0.70185 0.71681 Alpha virt. eigenvalues -- 0.73731 0.75894 0.76971 0.78695 0.80724 Alpha virt. eigenvalues -- 0.82649 0.87847 0.88716 0.90367 0.92776 Alpha virt. eigenvalues -- 0.94292 0.95717 0.99069 1.01833 1.05132 Alpha virt. eigenvalues -- 1.09698 1.13735 1.21265 1.22718 1.40309 Alpha virt. eigenvalues -- 1.85297 1.93296 1.98302 3.18187 3.22684 Alpha virt. eigenvalues -- 3.24334 3.36706 3.37683 23.42044 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.156956 0.253842 0.137068 0.156600 -0.159820 -0.046034 2 Cl 0.253842 17.271289 -0.031181 -0.028589 -0.012703 0.000644 3 Cl 0.137068 -0.031181 17.347373 -0.001912 -0.022565 -0.028288 4 Cl 0.156600 -0.028589 -0.001912 17.320738 -0.014057 -0.018967 5 C -0.159820 -0.012703 -0.022565 -0.014057 6.440514 -0.016872 6 C -0.046034 0.000644 -0.028288 -0.018967 -0.016872 6.111081 7 H -0.016611 -0.000030 0.001578 -0.004213 -0.026237 0.328481 8 H -0.034881 -0.000072 0.002263 0.001646 -0.020400 0.320194 9 H -0.034718 -0.001307 0.008962 -0.000211 0.323119 -0.024734 10 Cl -0.061475 -0.000812 0.000791 0.001878 0.140291 -0.050289 7 8 9 10 1 Ni -0.016611 -0.034881 -0.034718 -0.061475 2 Cl -0.000030 -0.000072 -0.001307 -0.000812 3 Cl 0.001578 0.002263 0.008962 0.000791 4 Cl -0.004213 0.001646 -0.000211 0.001878 5 C -0.026237 -0.020400 0.323119 0.140291 6 C 0.328481 0.320194 -0.024734 -0.050289 7 H 0.469663 -0.025990 0.001524 0.002972 8 H -0.025990 0.496222 -0.000596 0.001897 9 H 0.001524 -0.000596 0.468952 -0.038013 10 Cl 0.002972 0.001897 -0.038013 16.992865 Mulliken atomic charges: 1 1 Ni 0.649073 2 Cl -0.451079 3 Cl -0.414091 4 Cl -0.412913 5 C -0.631270 6 C -0.575215 7 H 0.268863 8 H 0.259715 9 H 0.297022 10 Cl 0.009896 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.649073 2 Cl -0.451079 3 Cl -0.414091 4 Cl -0.412913 5 C -0.334248 6 C -0.046637 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 Cl 0.009896 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 Ni 0.615460 2 Cl -0.607717 3 Cl -0.547309 4 Cl -0.549539 5 C 0.566260 6 C -0.152382 7 H 0.065819 8 H 0.042183 9 H 0.004826 10 Cl -0.437602 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ni 0.615460 2 Cl -0.607717 3 Cl -0.547309 4 Cl -0.549539 5 C 0.571086 6 C -0.044380 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 Cl -0.437602 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 2315.7648 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3646 Y= 2.7843 Z= -1.1402 Tot= 4.5136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.2326 YY= -89.3386 ZZ= -89.9991 XY= -5.1012 XZ= 0.2645 YZ= 1.3216 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7092 YY= 5.1849 ZZ= 4.5243 XY= -5.1012 XZ= 0.2645 YZ= 1.3216 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 262.8350 YYY= -151.1758 ZZZ= -53.0295 XYY= 65.1866 XXY= -46.8861 XXZ= -1.6317 XZZ= 65.7507 YZZ= -50.3773 YYZ= -31.7383 XYZ= -7.7523 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1522.6557 YYYY= -1157.7138 ZZZZ= -684.7435 XXXY= 61.9146 XXXZ= -46.4907 YYYX= 38.1780 YYYZ= -103.9141 ZZZX= -6.3947 ZZZY= -87.4944 XXYY= -394.5269 XXZZ= -330.3057 YYZZ= -310.5779 XXYZ= -10.8222 YYXZ= -2.9233 ZZXY= 9.4848 N-N= 9.641816846521D+02 E-N=-1.006258327647D+04 KE= 3.398102014557D+03 Exact polarizability: 102.535 3.712 90.507 5.243 -2.073 82.305 Approx polarizability: 163.905 2.798 138.891 6.975 -7.849 123.404 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:42:01 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:42:01 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:42:01 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:42:59 2010, MaxMem= 33554432 cpu: 57.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.32372423D+00 1.09544610D+00-4.48596137D-01 Polarizability= 1.02534687D+02 3.71248667D+00 9.05066102D+01 5.24336952D+00-2.07346773D+00 8.23048314D+01 Full mass-weighted force constant matrix: Low frequencies --- -6.9306 0.0045 0.0069 0.0082 2.4829 7.3260 Low frequencies --- 56.1983 80.7162 122.9275 Diagonal vibrational polarizability: 15.7776695 16.0631004 19.6993612 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 2 3 A A A Frequencies -- 56.1591 80.7055 122.9270 Red. masses -- 27.1062 14.2197 20.8254 Frc consts -- 0.0504 0.0546 0.1854 IR Inten -- 0.0989 0.1596 3.3755 Atom AN X Y Z X Y Z X Y Z 1 28 0.01 0.03 -0.10 -0.08 0.00 0.00 -0.05 -0.01 -0.15 2 17 0.12 0.41 0.44 -0.13 0.04 0.07 0.19 0.16 0.04 3 17 0.05 -0.07 -0.25 -0.04 -0.16 -0.19 -0.15 0.15 0.26 4 17 -0.12 -0.04 -0.35 0.03 0.24 0.21 0.18 0.11 0.28 5 6 -0.04 -0.12 0.14 0.07 -0.08 0.12 -0.08 0.01 -0.26 6 6 -0.01 0.05 0.16 -0.24 0.03 0.11 0.04 -0.03 -0.27 7 1 0.00 0.12 0.23 -0.33 0.12 -0.05 0.09 -0.12 -0.22 8 1 0.01 0.15 0.20 -0.36 0.02 0.33 0.10 0.04 -0.31 9 1 -0.05 -0.20 0.14 0.19 -0.17 0.34 -0.11 0.15 -0.34 10 17 -0.05 -0.33 0.19 0.33 -0.10 -0.19 -0.13 -0.41 -0.13 4 5 6 A A A Frequencies -- 140.1994 166.1920 189.3620 Red. masses -- 33.1999 21.5426 11.3251 Frc consts -- 0.3845 0.3506 0.2393 IR Inten -- 0.4386 2.0032 5.4436 Atom AN X Y Z X Y Z X Y Z 1 28 -0.21 0.02 0.12 0.02 -0.27 -0.02 0.02 0.05 0.24 2 17 0.64 -0.09 -0.08 0.02 -0.19 0.25 -0.02 -0.15 0.06 3 17 -0.16 0.21 -0.40 -0.07 0.43 -0.09 0.15 0.01 -0.08 4 17 -0.25 -0.25 0.24 0.09 0.29 -0.12 -0.10 0.14 -0.09 5 6 0.02 0.08 0.07 0.01 -0.30 0.05 -0.12 0.24 -0.17 6 6 0.01 0.02 0.06 -0.06 -0.26 0.04 0.10 0.01 -0.18 7 1 0.05 -0.14 0.03 -0.10 -0.15 0.05 0.18 -0.17 -0.14 8 1 0.04 0.09 0.06 -0.09 -0.33 0.06 0.20 -0.07 -0.39 9 1 0.04 0.18 0.09 0.01 -0.41 0.07 -0.14 0.53 -0.26 10 17 0.10 0.06 -0.01 -0.04 0.13 -0.05 -0.06 -0.19 -0.15 7 8 9 A A A Frequencies -- 233.5306 304.5574 319.8375 Red. masses -- 6.7091 30.8821 22.3717 Frc consts -- 0.2156 1.6877 1.3484 IR Inten -- 6.7077 15.4527 29.8345 Atom AN X Y Z X Y Z X Y Z 1 28 0.07 0.04 0.03 -0.01 0.01 -0.30 0.01 -0.25 0.18 2 17 0.00 0.01 -0.03 0.01 -0.18 0.13 -0.03 0.48 -0.33 3 17 0.11 0.11 0.01 0.53 0.05 0.13 0.18 0.05 0.01 4 17 0.05 -0.14 0.01 -0.53 0.09 0.26 -0.19 0.09 0.05 5 6 -0.24 -0.08 0.14 0.10 -0.12 -0.07 0.01 -0.20 0.01 6 6 -0.33 0.06 0.16 -0.01 0.07 -0.06 0.07 -0.32 -0.01 7 1 -0.40 0.32 0.20 -0.05 0.20 -0.06 0.10 -0.37 0.02 8 1 -0.40 -0.07 0.20 -0.06 0.18 0.09 0.11 -0.38 -0.10 9 1 -0.18 -0.26 0.28 0.10 -0.24 -0.05 0.00 -0.15 -0.02 10 17 -0.06 -0.05 -0.17 -0.02 0.02 0.02 -0.01 0.01 -0.02 10 11 12 A A A Frequencies -- 381.3075 387.0085 511.0724 Red. masses -- 3.2996 19.9061 6.6957 Frc consts -- 0.2827 1.7566 1.0304 IR Inten -- 4.8215 57.4596 3.1423 Atom AN X Y Z X Y Z X Y Z 1 28 0.01 0.01 -0.02 0.43 0.02 0.02 -0.01 -0.15 0.03 2 17 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.02 0.00 3 17 -0.04 -0.03 0.01 -0.34 -0.01 -0.06 0.00 0.00 0.00 4 17 -0.03 0.02 0.02 -0.31 0.03 0.11 0.01 -0.01 0.00 5 6 -0.09 -0.08 0.12 0.08 -0.04 -0.10 0.13 0.05 -0.15 6 6 0.27 0.05 0.20 -0.09 0.03 -0.11 -0.01 0.59 0.06 7 1 0.44 0.02 0.57 -0.24 0.37 -0.21 -0.03 0.52 -0.07 8 1 0.50 0.17 -0.11 -0.27 -0.31 -0.02 -0.10 0.47 0.14 9 1 -0.14 -0.08 0.04 0.06 -0.34 -0.09 0.10 -0.17 -0.15 10 17 -0.03 0.01 -0.12 -0.03 -0.04 0.01 -0.04 0.00 -0.02 13 14 15 A A A Frequencies -- 552.7884 645.2734 815.1892 Red. masses -- 5.8745 5.3743 1.0853 Frc consts -- 1.0576 1.3184 0.4249 IR Inten -- 6.1514 107.8985 1.1562 Atom AN X Y Z X Y Z X Y Z 1 28 -0.04 0.11 0.07 0.01 -0.04 -0.04 -0.02 0.00 0.00 2 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.39 -0.38 -0.03 0.30 0.37 0.21 0.01 0.03 -0.01 6 6 0.05 -0.02 -0.04 0.01 -0.11 0.17 0.06 0.00 0.00 7 1 -0.07 0.04 -0.28 -0.16 -0.15 -0.28 -0.11 0.58 0.08 8 1 -0.12 0.12 0.34 -0.22 -0.20 0.51 -0.10 -0.71 -0.18 9 1 0.33 -0.57 -0.09 0.23 0.35 0.09 -0.02 -0.30 0.02 10 17 -0.12 -0.01 -0.07 -0.11 -0.03 -0.08 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 958.0360 1040.3412 1098.8072 Red. masses -- 1.1639 1.2274 1.2022 Frc consts -- 0.6294 0.7827 0.8552 IR Inten -- 23.9335 40.1338 1.0389 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.09 0.00 0.00 -0.05 0.00 0.07 -0.04 0.04 6 6 0.06 0.00 0.02 -0.01 0.10 0.08 -0.08 0.02 -0.04 7 1 -0.14 0.34 -0.19 0.06 -0.64 -0.35 0.08 0.12 0.40 8 1 -0.19 -0.11 0.35 -0.04 -0.59 -0.27 0.16 -0.08 -0.50 9 1 -0.05 0.78 -0.18 -0.02 0.13 -0.07 0.35 0.50 0.39 10 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 1234.6704 1310.9115 1515.5167 Red. masses -- 1.7648 1.7795 1.2359 Frc consts -- 1.5851 1.8017 1.6724 IR Inten -- 8.3067 34.9757 18.9878 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.09 -0.01 0.15 0.05 -0.02 0.23 0.00 0.00 0.05 6 6 0.10 0.06 -0.15 -0.04 0.03 -0.11 0.01 0.05 -0.12 7 1 -0.04 0.00 -0.59 -0.06 0.14 -0.12 0.38 -0.26 0.55 8 1 -0.05 0.06 0.08 0.15 0.11 -0.40 -0.44 -0.26 0.44 9 1 0.21 -0.14 0.71 -0.50 0.01 -0.67 -0.07 -0.01 -0.05 10 17 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 3188.1438 3263.2512 3295.0376 Red. masses -- 1.0555 1.0915 1.1107 Frc consts -- 6.3209 6.8482 7.1049 IR Inten -- 0.0387 1.3845 0.2023 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.07 0.01 0.05 0.02 0.00 -0.01 6 6 -0.02 0.04 -0.05 0.02 0.00 -0.01 0.09 0.01 0.00 7 1 -0.49 -0.15 0.19 -0.17 -0.06 0.07 -0.72 -0.25 0.30 8 1 0.69 -0.24 0.40 -0.05 0.02 -0.03 -0.43 0.16 -0.27 9 1 -0.05 0.01 0.03 0.83 -0.10 -0.50 -0.17 0.02 0.11 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 28 and mass 57.93535 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 17 and mass 34.96885 Molecular mass: 224.83423 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1798.320372350.754012655.49804 X 0.73939 -0.65779 -0.14358 Y 0.58740 0.73446 -0.33990 Z 0.32904 0.16698 0.92944 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04816 0.03685 0.03262 Rotational constants (GHZ): 1.00357 0.76773 0.67962 Zero-point vibrational energy 130457.7 (Joules/Mol) 31.18014 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.80 116.12 176.86 201.72 239.11 (Kelvin) 272.45 336.00 438.19 460.17 548.62 556.82 735.32 795.34 928.40 1172.87 1378.40 1496.82 1580.94 1776.41 1886.11 2180.49 4587.02 4695.08 4740.82 Zero-point correction= 0.049689 (Hartree/Particle) Thermal correction to Energy= 0.059376 Thermal correction to Enthalpy= 0.060320 Thermal correction to Gibbs Free Energy= 0.012509 Sum of electronic and zero-point Energies= -3410.830576 Sum of electronic and thermal Energies= -3410.820889 Sum of electronic and thermal Enthalpies= -3410.819945 Sum of electronic and thermal Free Energies= -3410.867755 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 37.259 30.940 100.627 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.133 Rotational 0.889 2.981 30.796 Vibrational 35.482 24.979 27.697 Vibration 1 0.596 1.975 4.588 Vibration 2 0.600 1.962 3.874 Vibration 3 0.610 1.930 3.054 Vibration 4 0.615 1.913 2.801 Vibration 5 0.624 1.884 2.478 Vibration 6 0.633 1.855 2.234 Vibration 7 0.654 1.790 1.852 Vibration 8 0.695 1.665 1.392 Vibration 9 0.706 1.636 1.311 Vibration 10 0.751 1.510 1.034 Vibration 11 0.755 1.498 1.012 Vibration 12 0.866 1.225 0.631 Vibration 13 0.908 1.134 0.538 Q Log10(Q) Ln(Q) Total Bot 0.176237D-05 -5.753902 -13.248849 Total V=0 0.126262D+18 17.101272 39.377134 Vib (Bot) 0.110890D-19 -19.955108 -45.948333 Vib (Bot) 1 0.367870D+01 0.565694 1.302558 Vib (Bot) 2 0.255151D+01 0.406797 0.936686 Vib (Bot) 3 0.166129D+01 0.220445 0.507594 Vib (Bot) 4 0.145025D+01 0.161444 0.371739 Vib (Bot) 5 0.121410D+01 0.084255 0.194004 Vib (Bot) 6 0.105716D+01 0.024142 0.055590 Vib (Bot) 7 0.842083D+00 -0.074645 -0.171876 Vib (Bot) 8 0.622826D+00 -0.205633 -0.473489 Vib (Bot) 9 0.587801D+00 -0.230770 -0.531367 Vib (Bot) 10 0.473739D+00 -0.324461 -0.747099 Vib (Bot) 11 0.464885D+00 -0.332654 -0.765965 Vib (Bot) 12 0.318411D+00 -0.497012 -1.144412 Vib (Bot) 13 0.283132D+00 -0.548011 -1.261841 Vib (V=0) 0.794450D+03 2.900067 6.677650 Vib (V=0) 1 0.421252D+01 0.624542 1.438061 Vib (V=0) 2 0.310004D+01 0.491367 1.131415 Vib (V=0) 3 0.223490D+01 0.349258 0.804197 Vib (V=0) 4 0.203403D+01 0.308357 0.710017 Vib (V=0) 5 0.181303D+01 0.258404 0.594998 Vib (V=0) 6 0.166944D+01 0.222572 0.512490 Vib (V=0) 7 0.147934D+01 0.170068 0.391595 Vib (V=0) 8 0.129869D+01 0.113507 0.261359 Vib (V=0) 9 0.127169D+01 0.104382 0.240349 Vib (V=0) 10 0.118879D+01 0.075104 0.172934 Vib (V=0) 11 0.118273D+01 0.072885 0.167824 Vib (V=0) 12 0.109278D+01 0.038532 0.088723 Vib (V=0) 13 0.107460D+01 0.031246 0.071947 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.132510D+09 8.122249 18.702169 Rotational 0.119938D+07 6.078957 13.997315 Initial opt and freq check IR Spectrum 3 3 3 1 1 1 1 1 2 2 1 5 3 2 0 0 9 8 6 5 5 33 33 2 1111 9 6 8 1 1 3 9 4 5 1 4 5 1 88 20 3 864285 5 3 8 6 1 5 9 0 8 5 5 3 1 71 05 4 960316 X X X X X X X X X X X X XX XX X XXXXXX X X X X X X X XX X X X X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000013104 -0.000019252 -0.000000792 2 17 0.000007951 0.000003150 0.000007489 3 17 0.000010777 0.000011192 -0.000000347 4 17 0.000010605 -0.000007817 0.000000206 5 6 -0.000074648 -0.000011278 -0.000033379 6 6 0.000061942 0.000022708 -0.000016791 7 1 -0.000026876 -0.000002156 0.000005517 8 1 -0.000013643 -0.000020883 0.000008719 9 1 0.000010670 0.000017507 0.000007990 10 17 0.000026325 0.000006829 0.000021389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074648 RMS 0.000022856 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.223396D+00 2 -0.136985D-01 0.280344D+00 3 -0.146050D-01 0.122455D-01 0.136391D+00 4 -0.132513D-01 0.295069D-02 -0.132495D-02 0.133642D-01 5 0.147448D-02 -0.504395D-01 0.303391D-01 -0.284758D-02 0.600961D-01 6 -0.227421D-02 0.257681D-01 -0.284172D-01 0.105254D-02 -0.396428D-01 7 -0.849141D-01 -0.988191D-02 -0.126012D-01 -0.125883D-02 0.394340D-02 8 0.688872D-03 -0.160693D-01 0.161023D-02 0.560976D-02 -0.427811D-03 9 -0.126977D-01 -0.860833D-03 -0.178166D-01 -0.423372D-02 0.257724D-02 10 -0.773908D-01 0.122247D-01 0.234922D-01 0.239276D-05 -0.304826D-02 11 0.605907D-02 -0.167657D-01 -0.146736D-02 -0.525840D-02 0.101175D-02 12 0.268251D-01 -0.376497D-02 -0.254123D-01 0.454178D-02 0.283452D-02 13 -0.135640D-01 0.126427D-01 0.118414D-01 -0.119251D-03 0.107741D-02 14 0.320568D-02 -0.796024D-01 -0.401800D-01 0.506364D-04 -0.387500D-02 15 0.286740D-02 -0.790246D-01 -0.349041D-01 -0.502532D-03 0.304243D-02 16 -0.211216D-01 -0.224941D-02 0.160991D-02 0.640783D-03 0.319730D-04 17 0.517651D-03 -0.777565D-01 -0.216882D-02 -0.646289D-05 -0.511381D-02 18 0.467072D-02 0.552127D-01 -0.256136D-01 -0.223388D-03 0.197801D-02 19 -0.207461D-02 0.365339D-02 -0.272312D-03 -0.215397D-04 -0.525936D-04 20 -0.143108D-01 -0.118714D-01 0.958217D-02 0.760595D-03 -0.390760D-03 21 -0.234952D-02 -0.166797D-02 0.261487D-02 0.217784D-03 -0.196630D-03 22 -0.283126D-02 -0.316696D-02 -0.889715D-03 0.510531D-04 0.219095D-03 23 0.120003D-01 -0.143674D-01 0.104020D-01 -0.562258D-03 -0.106613D-02 24 0.642130D-03 -0.192629D-02 0.291212D-02 -0.208926D-04 -0.350653D-03 25 -0.120185D-02 -0.134162D-02 0.304703D-03 0.113293D-03 0.434234D-04 26 0.114747D-01 -0.959523D-02 -0.125442D-01 -0.396984D-04 0.939124D-03 27 0.325422D-02 -0.328786D-02 -0.181117D-02 0.118967D-03 -0.222613D-03 28 -0.704692D-02 -0.113306D-02 -0.755513D-02 0.479158D-03 -0.841348D-03 29 -0.741150D-02 -0.387611D-02 -0.781863D-02 -0.657281D-03 -0.733914D-03 30 -0.633319D-02 -0.269390D-02 -0.794320D-02 0.374417D-03 -0.358635D-03 6 7 8 9 10 6 0.317373D-01 7 -0.331450D-02 0.101293D+00 8 0.203911D-02 0.113946D-01 0.211498D-01 9 -0.147815D-03 0.164921D-01 -0.119721D-02 0.131221D-01 10 0.383317D-02 -0.700622D-02 0.388746D-03 0.156424D-02 0.881609D-01 11 0.347493D-02 0.116859D-02 0.776074D-03 0.401211D-03 -0.158370D-01 12 -0.237669D-02 0.270276D-02 0.655621D-03 0.384571D-02 -0.336499D-01 13 -0.113712D-02 0.848338D-03 -0.261955D-02 -0.183788D-02 -0.160848D-03 14 0.183565D-02 -0.287336D-03 0.235799D-03 -0.157996D-02 0.207873D-02 15 -0.553345D-02 -0.294599D-02 -0.384440D-02 -0.145779D-02 0.955090D-03 16 0.388715D-03 -0.676541D-02 -0.966538D-02 0.165044D-02 -0.459041D-02 17 0.735115D-02 -0.254055D-02 -0.439525D-02 0.274100D-02 0.270301D-02 18 0.287182D-02 0.126671D-02 0.242252D-02 0.216074D-02 0.189453D-02 19 0.178071D-03 -0.125241D-03 -0.107633D-02 0.452461D-03 -0.124376D-02 20 -0.204415D-03 -0.505069D-03 -0.444521D-03 -0.564135D-04 0.127665D-02 21 0.232124D-04 -0.161159D-03 -0.889172D-03 0.112775D-03 0.337407D-03 22 -0.190929D-03 -0.141180D-02 -0.287746D-02 0.943071D-03 0.474253D-04 23 -0.146766D-03 -0.106985D-02 0.534708D-03 -0.113102D-02 0.359511D-04 24 -0.252694D-05 -0.318798D-03 -0.131495D-02 0.309526D-04 -0.177372D-03 25 0.212355D-04 -0.100377D-02 -0.164423D-02 -0.177016D-02 0.376398D-04 26 -0.793929D-04 -0.254433D-02 -0.119600D-02 -0.730259D-03 -0.612400D-03 27 0.307176D-04 -0.107736D-02 0.195600D-03 0.101568D-03 0.283409D-03 28 0.144302D-02 0.344098D-03 -0.198990D-03 -0.562812D-03 0.214371D-02 29 -0.395618D-03 0.322482D-03 -0.163498D-03 -0.163750D-03 0.789892D-03 30 0.181466D-02 -0.425861D-04 0.322653D-03 0.484011D-04 0.146719D-02 11 12 13 14 15 11 0.225187D-01 12 0.239667D-02 0.234889D-01 13 0.166178D-03 -0.219676D-02 0.452385D+00 14 0.143237D-02 -0.543127D-03 -0.215192D-01 0.171141D+00 15 -0.648378D-03 0.913696D-03 -0.146799D+00 0.135907D-01 0.562087D+00 16 0.871396D-02 0.918231D-03 -0.833322D-01 -0.677722D-02 0.295903D-01 17 -0.759512D-02 0.119915D-02 -0.120116D-01 -0.434159D-01 0.970127D-01 18 -0.218381D-02 0.280830D-02 0.328793D-01 0.260951D-01 -0.310098D+00 19 0.321319D-02 -0.445447D-03 0.566186D-04 0.409021D-03 -0.201655D-02 20 -0.492121D-03 -0.101208D-02 0.243492D-02 0.168628D-02 -0.360995D-02 21 -0.907187D-03 -0.761313D-03 0.310710D-01 0.848423D-02 -0.145591D-01 22 0.925769D-03 0.178789D-03 0.357961D-02 -0.755900D-03 0.324659D-02 23 0.508425D-04 -0.324116D-03 -0.116101D-02 0.559677D-02 -0.194038D-02 24 -0.159327D-03 -0.329914D-03 -0.262230D-01 0.906121D-02 -0.174060D-01 25 -0.136679D-03 -0.344407D-04 -0.274110D+00 0.297655D-01 0.145058D+00 26 0.161918D-03 0.327702D-03 0.401905D-01 -0.334808D-01 -0.162863D-01 27 0.202263D-03 0.197398D-03 0.139952D+00 -0.135680D-01 -0.126480D+00 28 0.985297D-03 0.115984D-02 -0.855839D-01 -0.616992D-02 -0.294535D-01 29 -0.109864D-02 -0.176939D-02 -0.192004D-01 -0.197177D-01 -0.829178D-02 30 -0.110901D-02 -0.237383D-02 -0.375496D-01 -0.319582D-02 -0.525623D-01 16 17 18 19 20 16 0.656669D+00 17 0.249787D-01 0.251817D+00 18 -0.811206D-02 -0.192979D+00 0.552442D+00 19 -0.288876D+00 -0.846156D-01 0.949998D-01 0.305454D+00 20 -0.873892D-01 -0.613417D-01 0.414147D-01 0.869061D-01 0.651719D-01 21 0.855742D-01 0.401524D-01 -0.879314D-01 -0.101301D+00 -0.425257D-01 22 -0.250697D+00 0.735219D-01 -0.116798D+00 -0.145774D-01 0.931834D-02 23 0.788181D-01 -0.587743D-01 0.543927D-01 -0.824449D-02 0.571835D-02 24 -0.109204D+00 0.515128D-01 -0.114475D+00 0.999456D-02 -0.331700D-02 25 0.403269D-02 0.107572D-02 -0.264996D-02 0.580138D-03 0.232077D-03 26 -0.126445D-01 0.357574D-02 0.101642D-01 -0.688954D-03 0.336662D-02 27 0.231196D-01 0.417054D-03 -0.623444D-02 -0.894626D-03 -0.125915D-02 28 -0.595957D-02 -0.362276D-02 -0.792761D-02 0.827438D-03 0.127636D-02 29 0.618296D-02 0.299984D-02 0.348245D-02 0.496307D-03 -0.140268D-02 30 -0.255348D-01 -0.523888D-02 -0.159301D-01 -0.695338D-03 0.987937D-03 21 22 23 24 25 21 0.948344D-01 22 -0.137521D-01 0.263876D+00 23 -0.473186D-02 -0.774481D-01 0.626542D-01 24 0.771017D-02 0.125440D+00 -0.538705D-01 0.124280D+00 25 -0.751327D-03 0.606532D-03 -0.271876D-03 0.181145D-03 0.287388D+00 26 0.347699D-02 -0.236270D-03 -0.225790D-02 -0.185213D-02 -0.273082D-01 27 -0.364080D-02 0.585296D-04 0.317051D-03 0.398404D-03 -0.139870D+00 28 0.111438D-02 0.135723D-02 -0.209684D-02 -0.312938D-03 -0.164430D-01 29 -0.119507D-02 0.499518D-03 0.191080D-02 0.221685D-02 -0.414098D-03 30 0.159719D-02 0.176417D-02 -0.296708D-02 -0.311809D-02 -0.490013D-03 26 27 28 29 30 26 0.361136D-01 27 0.184893D-01 0.139214D+00 28 -0.759086D-02 -0.249450D-01 0.109882D+00 29 0.237286D-02 -0.128364D-02 0.193921D-01 0.197091D-01 30 -0.965854D-03 -0.177652D-02 0.670398D-01 0.152186D-01 0.802438D-01 Leave Link 716 at Sat Feb 6 19:42:59 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035846 RMS 0.000010996 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. Eigenvalues --- 0.00543 0.01804 0.01950 0.02512 0.02640 Eigenvalues --- 0.02926 0.03764 0.05137 0.05841 0.06181 Eigenvalues --- 0.08013 0.08909 0.09270 0.10763 0.11649 Eigenvalues --- 0.12723 0.14579 0.15366 0.16010 0.19043 Eigenvalues --- 0.36467 0.37201 0.37573 0.378961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 50.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020543 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37340 0.00000 0.00000 -0.00002 -0.00002 4.37337 R2 4.26548 -0.00001 0.00000 -0.00009 -0.00009 4.26540 R3 4.25788 0.00001 0.00000 0.00011 0.00011 4.25799 R4 3.53450 0.00001 0.00000 0.00002 0.00002 3.53451 R5 3.64646 0.00000 0.00000 0.00008 0.00008 3.64654 R6 2.66721 0.00000 0.00000 -0.00001 -0.00001 2.66720 R7 2.03923 0.00000 0.00000 -0.00003 -0.00003 2.03920 R8 3.50307 0.00004 0.00000 0.00033 0.00033 3.50340 R9 2.04020 -0.00003 0.00000 -0.00009 -0.00009 2.04012 R10 2.04673 0.00000 0.00000 0.00001 0.00001 2.04674 A1 1.67582 0.00002 0.00000 0.00019 0.00019 1.67601 A2 1.67429 -0.00001 0.00000 -0.00006 -0.00006 1.67423 A3 1.98662 0.00000 0.00000 0.00000 0.00000 1.98663 A4 2.73915 -0.00001 0.00000 -0.00005 -0.00005 2.73910 A5 1.64236 -0.00002 0.00000 -0.00022 -0.00022 1.64213 A6 1.58958 -0.00002 0.00000 -0.00009 -0.00009 1.58948 A7 1.92862 0.00001 0.00000 0.00019 0.00019 1.92882 A8 1.57984 0.00001 0.00000 0.00001 0.00001 1.57985 A9 1.95484 0.00001 0.00000 0.00042 0.00042 1.95526 A10 2.01762 0.00000 0.00000 -0.00023 -0.00023 2.01739 A11 2.15333 0.00001 0.00000 0.00021 0.00021 2.15354 A12 2.08664 0.00000 0.00000 -0.00013 -0.00013 2.08650 A13 1.91524 -0.00001 0.00000 -0.00017 -0.00017 1.91507 A14 1.97251 0.00000 0.00000 0.00018 0.00018 1.97269 A15 1.95882 -0.00001 0.00000 -0.00033 -0.00033 1.95849 A16 2.08161 0.00001 0.00000 0.00018 0.00018 2.08179 A17 2.04582 -0.00002 0.00000 -0.00025 -0.00025 2.04557 A18 2.05297 0.00001 0.00000 0.00013 0.00013 2.05310 D1 -1.16214 0.00000 0.00000 -0.00004 -0.00004 -1.16218 D2 1.04902 0.00000 0.00000 -0.00010 -0.00010 1.04892 D3 0.55574 0.00001 0.00000 0.00006 0.00006 0.55580 D4 2.76689 0.00000 0.00000 0.00000 0.00000 2.76690 D5 -3.02265 0.00000 0.00000 -0.00008 -0.00008 -3.02274 D6 -0.81149 0.00000 0.00000 -0.00014 -0.00014 -0.81164 D7 1.74081 0.00000 0.00000 -0.00031 -0.00031 1.74050 D8 -2.17077 0.00000 0.00000 -0.00027 -0.00027 -2.17104 D9 -2.65445 0.00000 0.00000 -0.00008 -0.00008 -2.65454 D10 -0.28285 0.00000 0.00000 -0.00004 -0.00004 -0.28289 D11 -0.11900 0.00000 0.00000 -0.00016 -0.00016 -0.11916 D12 2.25260 0.00000 0.00000 -0.00012 -0.00012 2.25249 D13 2.65365 -0.00001 0.00000 -0.00064 -0.00064 2.65301 D14 -0.00572 -0.00001 0.00000 -0.00079 -0.00079 -0.00651 D15 0.08846 0.00000 0.00000 -0.00038 -0.00038 0.08808 D16 -2.57091 -0.00001 0.00000 -0.00054 -0.00054 -2.57145 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000592 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-3.748618D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3143 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2572 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2532 -DE/DX = 0.0 ! ! R4 R(1,5) 1.8704 -DE/DX = 0.0 ! ! R5 R(1,6) 1.9296 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4114 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0791 -DE/DX = 0.0 ! ! R8 R(5,10) 1.8537 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0796 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0831 -DE/DX = 0.0 ! ! A1 A(2,1,3) 96.0177 -DE/DX = 0.0 ! ! A2 A(2,1,4) 95.9295 -DE/DX = 0.0 ! ! A3 A(2,1,5) 113.8252 -DE/DX = 0.0 ! ! A4 A(2,1,6) 156.9416 -DE/DX = 0.0 ! ! A5 A(3,1,5) 94.1001 -DE/DX = 0.0 ! ! A6 A(3,1,6) 91.0761 -DE/DX = 0.0 ! ! A7 A(4,1,5) 110.502 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.5181 -DE/DX = 0.0 ! ! A9 A(1,5,9) 112.0043 -DE/DX = 0.0 ! ! A10 A(1,5,10) 115.6014 -DE/DX = 0.0 ! ! A11 A(6,5,9) 123.377 -DE/DX = 0.0 ! ! A12 A(6,5,10) 119.5555 -DE/DX = 0.0 ! ! A13 A(9,5,10) 109.7352 -DE/DX = 0.0 ! ! A14 A(1,6,7) 113.0167 -DE/DX = 0.0 ! ! A15 A(1,6,8) 112.2323 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.2675 -DE/DX = 0.0 ! ! A17 A(5,6,8) 117.2168 -DE/DX = 0.0 ! ! A18 A(7,6,8) 117.6263 -DE/DX = 0.0 ! ! D1 D(2,1,5,9) -66.5855 -DE/DX = 0.0 ! ! D2 D(2,1,5,10) 60.1044 -DE/DX = 0.0 ! ! D3 D(3,1,5,9) 31.8414 -DE/DX = 0.0 ! ! D4 D(3,1,5,10) 158.5313 -DE/DX = 0.0 ! ! D5 D(4,1,5,9) -173.1851 -DE/DX = 0.0 ! ! D6 D(4,1,5,10) -46.4952 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 99.7412 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -124.3759 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -152.089 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -16.2061 -DE/DX = 0.0 ! ! D11 D(4,1,6,7) -6.8182 -DE/DX = 0.0 ! ! D12 D(4,1,6,8) 129.0647 -DE/DX = 0.0 ! ! D13 D(9,5,6,7) 152.043 -DE/DX = 0.0 ! ! D14 D(9,5,6,8) -0.3277 -DE/DX = 0.0 ! ! D15 D(10,5,6,7) 5.0684 -DE/DX = 0.0 ! ! D16 D(10,5,6,8) -147.3022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:42:59 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\Freq\RB3LYP\3-21G\C2H3Cl4Ni1(1-)\CSY07\06-Feb-2010 \0\\#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq\ \Initial opt and freq check\\-1,1\Ni,-0.9910884542,0.4011572527,-0.182 2239601\Cl,-0.9122775503,-1.4818042365,1.1609950854\Cl,-3.2141742357,0 .3253689177,-0.5657377738\Cl,1.0538536169,0.1269379767,-1.0876534299\C ,-1.0747691302,2.0073260603,0.7725110553\C,-0.945411554,2.2832003616,- 0.6056357088\H,0.0096887967,2.6059165908,-0.9919496231\H,-1.8351861653 ,2.6065939248,-1.1317355815\H,-2.0029723083,2.1081732122,1.3135805\Cl, 0.3515754044,2.3387459497,1.9092065966\\Version=EM64L-GDVRevH.01\HF=-3 410.8802649\RMSD=5.888e-09\RMSF=2.286e-05\ZeroPoint=0.0496887\Thermal= 0.0593761\Dipole=-0.2077612,2.2284897,-0.1221561\DipoleDeriv=0.9736693 ,-0.0415803,-0.0868696,-0.0891399,0.2671979,-0.3105024,-0.1245449,-0.3 340064,0.605514,-0.3371807,0.015943,-0.0198087,-0.018009,-0.8401028,0. 2249016,0.003453,0.3258458,-0.6458668,-0.942511,0.0304037,-0.0688401,- 0.0228724,-0.2910844,-0.0464206,-0.148977,-0.05095,-0.4083319,-0.84724 78,0.0497563,0.2431555,0.0771991,-0.2989342,-0.081022,0.2596703,-0.083 2992,-0.5024345,0.5821405,0.3192764,0.4887084,0.2477484,0.5847622,0.54 46785,0.3817037,0.1870488,0.5318768,0.0013916,-0.0436927,-0.0864856,-0 .0336834,-0.2359641,-0.0990229,-0.0421927,0.2444533,-0.2225732,0.01783 33,-0.0203778,0.0230614,0.0110087,0.0704875,0.045784,0.0158392,0.01930 47,0.1091352,0.023675,0.0185715,-0.0408175,-0.0050382,0.0240553,0.0676 41,-0.0461688,0.0213456,0.0788194,-0.0347714,-0.0363917,-0.0394219,-0. 0444766,0.0516929,-0.1116311,-0.0702418,-0.0421835,-0.002443,-0.436998 9,-0.2919083,-0.412682,-0.1227365,-0.3321103,-0.234406,-0.2285409,-0.2 875591,-0.5436961\Polar=102.5346873,3.7124867,90.5066102,5.2433695,-2. 0734677,82.3048314\PG=C01 [X(C2H3Cl4Ni1)]\NImag=0\\0.22339629,-0.01369 850,0.28034366,-0.01460497,0.01224555,0.13639128,-0.01325125,0.0029506 9,-0.00132495,0.01336419,0.00147448,-0.05043954,0.03033908,-0.00284758 ,0.06009608,-0.00227421,0.02576811,-0.02841722,0.00105254,-0.03964275, 0.03173729,-0.08491405,-0.00988191,-0.01260115,-0.00125883,0.00394340, -0.00331450,0.10129290,0.00068887,-0.01606929,0.00161023,0.00560976,-0 .00042781,0.00203911,0.01139457,0.02114980,-0.01269771,-0.00086083,-0. 01781663,-0.00423372,0.00257724,-0.00014781,0.01649207,-0.00119721,0.0 1312209,-0.07739082,0.01222465,0.02349222,0.00000239,-0.00304826,0.003 83317,-0.00700622,0.00038875,0.00156424,0.08816090,0.00605907,-0.01676 573,-0.00146736,-0.00525840,0.00101175,0.00347493,0.00116859,0.0007760 7,0.00040121,-0.01583698,0.02251867,0.02682512,-0.00376497,-0.02541230 ,0.00454178,0.00283452,-0.00237669,0.00270276,0.00065562,0.00384571,-0 .03364988,0.00239667,0.02348894,-0.01356397,0.01264274,0.01184140,-0.0 0011925,0.00107741,-0.00113712,0.00084834,-0.00261955,-0.00183788,-0.0 0016085,0.00016618,-0.00219676,0.45238542,0.00320568,-0.07960240,-0.04 017996,0.00005064,-0.00387500,0.00183565,-0.00028734,0.00023580,-0.001 57996,0.00207873,0.00143237,-0.00054313,-0.02151922,0.17114058,0.00286 740,-0.07902455,-0.03490411,-0.00050253,0.00304243,-0.00553345,-0.0029 4599,-0.00384440,-0.00145779,0.00095509,-0.00064838,0.00091370,-0.1467 9913,0.01359071,0.56208672,-0.02112157,-0.00224941,0.00160991,0.000640 78,0.00003197,0.00038872,-0.00676541,-0.00966538,0.00165044,-0.0045904 1,0.00871396,0.00091823,-0.08333221,-0.00677722,0.02959029,0.65666873, 0.00051765,-0.07775653,-0.00216882,-0.00000646,-0.00511381,0.00735115, -0.00254055,-0.00439525,0.00274100,0.00270301,-0.00759512,0.00119915,- 0.01201159,-0.04341594,0.09701265,0.02497867,0.25181706,0.00467072,0.0 5521271,-0.02561362,-0.00022339,0.00197801,0.00287182,0.00126671,0.002 42252,0.00216074,0.00189453,-0.00218381,0.00280830,0.03287929,0.026095 08,-0.31009813,-0.00811206,-0.19297856,0.55244200,-0.00207461,0.003653 39,-0.00027231,-0.00002154,-0.00005259,0.00017807,-0.00012524,-0.00107 633,0.00045246,-0.00124376,0.00321319,-0.00044545,0.00005662,0.0004090 2,-0.00201655,-0.28887595,-0.08461562,0.09499980,0.30545433,-0.0143107 8,-0.01187144,0.00958217,0.00076059,-0.00039076,-0.00020442,-0.0005050 7,-0.00044452,-0.00005641,0.00127665,-0.00049212,-0.00101208,0.0024349 2,0.00168628,-0.00360995,-0.08738917,-0.06134169,0.04141466,0.08690608 ,0.06517195,-0.00234952,-0.00166797,0.00261487,0.00021778,-0.00019663, 0.00002321,-0.00016116,-0.00088917,0.00011278,0.00033741,-0.00090719,- 0.00076131,0.03107096,0.00848423,-0.01455907,0.08557417,0.04015241,-0. 08793142,-0.10130062,-0.04252575,0.09483439,-0.00283126,-0.00316696,-0 .00088971,0.00005105,0.00021910,-0.00019093,-0.00141180,-0.00287746,0. 00094307,0.00004743,0.00092577,0.00017879,0.00357961,-0.00075590,0.003 24659,-0.25069708,0.07352193,-0.11679803,-0.01457742,0.00931834,-0.013 75207,0.26387571,0.01200028,-0.01436739,0.01040196,-0.00056226,-0.0010 6613,-0.00014677,-0.00106985,0.00053471,-0.00113102,0.00003595,0.00005 084,-0.00032412,-0.00116101,0.00559677,-0.00194038,0.07881814,-0.05877 431,0.05439273,-0.00824449,0.00571835,-0.00473186,-0.07744805,0.062654 23,0.00064213,-0.00192629,0.00291212,-0.00002089,-0.00035065,-0.000002 53,-0.00031880,-0.00131495,0.00003095,-0.00017737,-0.00015933,-0.00032 991,-0.02622297,0.00906121,-0.01740600,-0.10920445,0.05151283,-0.11447 512,0.00999456,-0.00331700,0.00771017,0.12543959,-0.05387053,0.1242800 1,-0.00120185,-0.00134162,0.00030470,0.00011329,0.00004342,0.00002124, -0.00100377,-0.00164423,-0.00177016,0.00003764,-0.00013668,-0.00003444 ,-0.27410979,0.02976552,0.14505838,0.00403269,0.00107572,-0.00264996,0 .00058014,0.00023208,-0.00075133,0.00060653,-0.00027188,0.00018115,0.2 8738808,0.01147475,-0.00959523,-0.01254422,-0.00003970,0.00093912,-0.0 0007939,-0.00254433,-0.00119600,-0.00073026,-0.00061240,0.00016192,0.0 0032770,0.04019051,-0.03348075,-0.01628635,-0.01264452,0.00357574,0.01 016420,-0.00068895,0.00336662,0.00347699,-0.00023627,-0.00225790,-0.00 185213,-0.02730823,0.03611361,0.00325422,-0.00328786,-0.00181117,0.000 11897,-0.00022261,0.00003072,-0.00107736,0.00019560,0.00010157,0.00028 341,0.00020226,0.00019740,0.13995183,-0.01356802,-0.12647954,0.0231195 5,0.00041705,-0.00623444,-0.00089463,-0.00125915,-0.00364080,0.0000585 3,0.00031705,0.00039840,-0.13986956,0.01848930,0.13921439,-0.00704692, -0.00113306,-0.00755513,0.00047916,-0.00084135,0.00144302,0.00034410,- 0.00019899,-0.00056281,0.00214371,0.00098530,0.00115984,-0.08558393,-0 .00616992,-0.02945355,-0.00595957,-0.00362276,-0.00792761,0.00082744,0 .00127636,0.00111438,0.00135723,-0.00209684,-0.00031294,-0.01644296,-0 .00759086,-0.02494497,0.10988174,-0.00741150,-0.00387611,-0.00781863,- 0.00065728,-0.00073391,-0.00039562,0.00032248,-0.00016350,-0.00016375, 0.00078989,-0.00109864,-0.00176939,-0.01920040,-0.01971772,-0.00829178 ,0.00618296,0.00299984,0.00348245,0.00049631,-0.00140268,-0.00119507,0 .00049952,0.00191080,0.00221685,-0.00041410,0.00237286,-0.00128364,0.0 1939211,0.01970906,-0.00633319,-0.00269390,-0.00794320,0.00037442,-0.0 0035864,0.00181466,-0.00004259,0.00032265,0.00004840,0.00146719,-0.001 10901,-0.00237383,-0.03754963,-0.00319582,-0.05256232,-0.02553479,-0.0 0523888,-0.01593013,-0.00069534,0.00098794,0.00159719,0.00176417,-0.00 296708,-0.00311809,-0.00049001,-0.00096585,-0.00177652,0.06703976,0.01 521858,0.08024383\\0.00001310,0.00001925,0.00000079,-0.00000795,-0.000 00315,-0.00000749,-0.00001078,-0.00001119,0.00000035,-0.00001060,0.000 00782,-0.00000021,0.00007465,0.00001128,0.00003338,-0.00006194,-0.0000 2271,0.00001679,0.00002688,0.00000216,-0.00000552,0.00001364,0.0000208 8,-0.00000872,-0.00001067,-0.00001751,-0.00000799,-0.00002633,-0.00000 683,-0.00002139\\\@ The archive entry for this job was punched. QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 2 minutes 14.8 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:42:59 2010.