Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001420 0.001800 YES RMS Displacement 0.000547 0.001200 YES Predicted change in Energy=-9.959836D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3134 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2612 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2267 -DE/DX = 0.0 ! ! R4 R(1,5) 1.8646 -DE/DX = 0.0 ! ! R5 R(1,6) 1.9089 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4224 -DE/DX = -0.0001 ! ! R7 R(5,7) 1.8283 -DE/DX = 0.0 ! ! R8 R(5,8) 1.081 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0797 -DE/DX = 0.0 ! ! R10 R(6,10) 1.8388 -DE/DX = 0.0 ! ! A1 A(2,1,3) 95.025 -DE/DX = 0.0 ! ! A2 A(2,1,4) 96.1205 -DE/DX = 0.0 ! ! A3 A(2,1,5) 106.9154 -DE/DX = 0.0 ! ! A4 A(2,1,6) 151.1689 -DE/DX = 0.0 ! ! A5 A(3,1,5) 96.4609 -DE/DX = 0.0 ! ! A6 A(3,1,6) 88.7595 -DE/DX = 0.0 ! ! A7 A(4,1,5) 112.4587 -DE/DX = 0.0 ! ! A8 A(4,1,6) 97.3433 -DE/DX = 0.0 ! ! A9 A(1,5,7) 117.9758 -DE/DX = 0.0 ! ! A10 A(1,5,8) 109.9986 -DE/DX = 0.0 ! ! A11 A(6,5,7) 121.5954 -DE/DX = 0.0 ! ! A12 A(6,5,8) 120.539 -DE/DX = 0.0 ! ! A13 A(7,5,8) 110.5441 -DE/DX = 0.0 ! ! A14 A(1,6,9) 111.8085 -DE/DX = 0.0 ! ! A15 A(1,6,10) 125.7442 -DE/DX = 0.0 ! ! A16 A(5,6,9) 117.5071 -DE/DX = 0.0 ! ! A17 A(5,6,10) 121.1881 -DE/DX = 0.0 ! ! A18 A(9,6,10) 109.0341 -DE/DX = 0.0 ! ! D1 D(2,1,5,7) 65.4259 -DE/DX = 0.0 ! ! D2 D(2,1,5,8) -62.6114 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) 162.6977 -DE/DX = 0.0 ! ! D4 D(3,1,5,8) 34.6605 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) -38.8328 -DE/DX = 0.0 ! ! D6 D(4,1,5,8) -166.87 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -109.1591 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 114.7206 -DE/DX = 0.0 ! ! D9 D(3,1,6,9) -10.9758 -DE/DX = 0.0 ! ! D10 D(3,1,6,10) -147.0961 -DE/DX = 0.0 ! ! D11 D(4,1,6,9) 133.6445 -DE/DX = 0.0 ! ! D12 D(4,1,6,10) -2.4758 -DE/DX = 0.0 ! ! D13 D(7,5,6,9) -145.8224 -DE/DX = 0.0 ! ! D14 D(7,5,6,10) -7.6605 -DE/DX = 0.0 ! ! D15 D(8,5,6,9) 1.4485 -DE/DX = 0.0 ! ! D16 D(8,5,6,10) 139.6104 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.709 Angstoms. Leave Link 103 at Sat Feb 6 19:55:01 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 -0.950020 0.351655 -0.208315 2 17 0 -1.038673 -1.361190 1.344187 3 17 0 -3.152501 0.274413 -0.714440 4 17 0 1.093496 -0.114576 -0.959774 5 6 0 -1.010037 1.952438 0.745943 6 6 0 -0.955543 2.208227 -0.652254 7 17 0 0.394722 2.347475 1.847464 8 1 0 -1.945612 2.028332 1.282185 9 1 0 -1.872308 2.500869 -1.141756 10 17 0 0.445034 3.138990 -1.396143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.313430 0.000000 3 Cl 2.261206 3.373635 0.000000 4 Cl 2.226661 3.377637 4.270831 0.000000 5 C 1.864596 3.367321 3.088468 3.406886 0.000000 6 C 1.908919 4.090651 2.927478 3.112643 1.422446 7 Cl 3.165100 4.007756 4.841873 3.798758 1.828319 8 H 2.454393 3.509309 2.918788 4.342190 1.081026 9 H 2.518144 4.668014 2.603574 3.958492 2.146554 10 Cl 3.335618 5.473794 4.648954 3.346134 2.848451 6 7 8 9 10 6 C 0.000000 7 Cl 2.844503 0.000000 8 H 2.180517 2.428695 0.000000 9 H 1.079680 3.754783 2.470659 0.000000 10 Cl 1.838833 3.339164 3.757951 2.417020 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8183818 0.5480695 0.5038487 Leave Link 202 at Sat Feb 6 19:55:01 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 -- -298.01417-100.72176-100.70885-100.65441-100.64312 Alpha occ. eigenvalues -- -100.61591 -35.65359 -31.01227 -31.00483 -30.99077 Alpha occ. eigenvalues -- -10.11630 -10.09819 -9.28942 -9.27664 -9.22032 Alpha occ. eigenvalues -- -9.20926 -9.18108 -7.06287 -7.05105 -7.05040 Alpha occ. eigenvalues -- -7.05021 -7.03827 -7.03799 -6.99030 -6.98369 Alpha occ. eigenvalues -- -6.98267 -6.97914 -6.97282 -6.97113 -6.95035 Alpha occ. eigenvalues -- -6.94505 -6.94386 -3.99498 -2.57454 -2.56419 Alpha occ. eigenvalues -- -2.53552 -0.78584 -0.73057 -0.66392 -0.63969 Alpha occ. eigenvalues -- -0.63381 -0.60185 -0.48558 -0.41813 -0.35863 Alpha occ. eigenvalues -- -0.30677 -0.29642 -0.24829 -0.24271 -0.23278 Alpha occ. eigenvalues -- -0.21980 -0.21858 -0.20420 -0.20077 -0.19216 Alpha occ. eigenvalues -- -0.18952 -0.18431 -0.17135 -0.16486 -0.14924 Alpha occ. eigenvalues -- -0.14168 -0.13020 -0.12283 -0.11715 Alpha virt. eigenvalues -- -0.02164 0.05775 0.08349 0.15783 0.16109 Alpha virt. eigenvalues -- 0.18109 0.20210 0.21423 0.26418 0.31101 Alpha virt. eigenvalues -- 0.32848 0.35682 0.39134 0.40670 0.43914 Alpha virt. eigenvalues -- 0.60994 0.64072 0.65610 0.67835 0.68657 Alpha virt. eigenvalues -- 0.70373 0.71093 0.73684 0.74369 0.75300 Alpha virt. eigenvalues -- 0.77984 0.78829 0.82733 0.84152 0.85766 Alpha virt. eigenvalues -- 0.87881 0.90508 0.92029 0.93262 0.95548 Alpha virt. eigenvalues -- 0.97799 1.00120 1.01802 1.03500 1.12160 Alpha virt. eigenvalues -- 1.14640 1.21649 1.34292 1.83915 1.92509 Alpha virt. eigenvalues -- 2.00180 3.17085 3.21500 3.22798 3.34808 Alpha virt. eigenvalues -- 3.36654 23.53959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.144455 0.253164 0.153521 0.174364 -0.143948 -0.096084 2 Cl 0.253164 17.265808 -0.034632 -0.031224 -0.014605 -0.000625 3 Cl 0.153521 -0.034632 17.313883 -0.002106 -0.023894 -0.025679 4 Cl 0.174364 -0.031224 -0.002106 17.260518 -0.013594 -0.011679 5 C -0.143948 -0.014605 -0.023894 -0.013594 6.538150 -0.112678 6 C -0.096084 -0.000625 -0.025679 -0.011679 -0.112678 6.432840 7 Cl -0.062763 -0.001268 0.000488 0.001528 0.154819 -0.048128 8 H -0.034429 -0.002382 0.007842 -0.000153 0.316138 -0.022923 9 H -0.030812 -0.000062 0.003094 0.000786 -0.026014 0.313322 10 Cl -0.053350 -0.000006 0.001800 -0.011499 -0.052146 0.162621 7 8 9 10 1 Ni -0.062763 -0.034429 -0.030812 -0.053350 2 Cl -0.001268 -0.002382 -0.000062 -0.000006 3 Cl 0.000488 0.007842 0.003094 0.001800 4 Cl 0.001528 -0.000153 0.000786 -0.011499 5 C 0.154819 0.316138 -0.026014 -0.052146 6 C -0.048128 -0.022923 0.313322 0.162621 7 Cl 16.915519 -0.038105 0.001677 0.007387 8 H -0.038105 0.460553 0.000304 0.001384 9 H 0.001677 0.000304 0.477970 -0.044132 10 Cl 0.007387 0.001384 -0.044132 16.959669 Mulliken atomic charges: 1 1 Ni 0.695881 2 Cl -0.434168 3 Cl -0.394317 4 Cl -0.366941 5 C -0.622227 6 C -0.590986 7 Cl 0.068847 8 H 0.311772 9 H 0.303868 10 Cl 0.028271 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.695881 2 Cl -0.434168 3 Cl -0.394317 4 Cl -0.366941 5 C -0.310455 6 C -0.287118 7 Cl 0.068847 8 H 0.000000 9 H 0.000000 10 Cl 0.028271 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 3004.9530 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3772 Y= 1.3854 Z= -0.1455 Tot= 2.7553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.9391 YY= -106.0542 ZZ= -103.0788 XY= -7.5239 XZ= 1.0408 YZ= 5.8946 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2484 YY= 1.6365 ZZ= 4.6119 XY= -7.5239 XZ= 1.0408 YZ= 5.8946 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 235.9081 YYY= -277.1582 ZZZ= -0.3864 XYY= 51.6448 XXY= -76.2265 XXZ= 14.0606 XZZ= 61.6062 YZZ= -86.7504 YYZ= -0.5884 XYZ= -6.0636 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1502.6299 YYYY= -1909.4391 ZZZZ= -855.9118 XXXY= -7.9263 XXXZ= -38.6622 YYYX= -37.2369 YYYZ= 105.0704 ZZZX= 5.5919 ZZZY= 94.4832 XXYY= -499.3058 XXZZ= -361.2688 YYZZ= -463.5683 XXYZ= 40.8449 YYXZ= 5.6766 ZZXY= -11.7413 N-N= 1.228560759322D+03 E-N=-1.168020222173D+04 KE= 3.854133202576D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:55:01 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\C2H2Cl5Ni1(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,-0.9500195569,0.3516548376,-0.2083149 837\Cl,-1.0386726433,-1.361190401,1.344186842\Cl,-3.1525009041,0.27441 34046,-0.7144401474\Cl,1.0934963864,-0.1145756551,-0.9597740636\C,-1.0 100372064,1.9524379625,0.7459433284\C,-0.955542969,2.2082272667,-0.652 2539225\Cl,0.3947221638,2.3474749742,1.8474642897\H,-1.9456124471,2.02 83320167,1.2821854284\H,-1.8723077951,2.500868637,-1.1417559789\Cl,0.4 450339818,3.1389901569,-1.3961431126\\Version=EM64L-GDVRevH.01\HF=-386 8.2675837\RMSD=6.569e-09\RMSF=3.792e-05\Dipole=-0.2639863,2.2143666,-0 .102907\Quadrupole=-4.6455308,1.2166884,3.4288424,-5.5938394,0.7738098 ,4.3824723\PG=C01 [X(C2H2Cl5Ni1)]\\@ The archive entry for this job was punched. RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Leave Link 9999 at Sat Feb 6 19:55:01 2010, MaxMem= 33554432 cpu: 0.0 Job cpu time: 0 days 0 hours 26 minutes 18.5 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:55:01 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 19:55:01 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/6.chk Charge = -1 Multiplicity = 1 Ni,0,-0.9500195569,0.3516548376,-0.2083149837 Cl,0,-1.0386726433,-1.361190401,1.344186842 Cl,0,-3.1525009041,0.2744134046,-0.7144401474 Cl,0,1.0934963864,-0.1145756551,-0.9597740636 C,0,-1.0100372064,1.9524379625,0.7459433284 C,0,-0.955542969,2.2082272667,-0.6522539225 Cl,0,0.3947221638,2.3474749742,1.8474642897 H,0,-1.9456124471,2.0283320167,1.2821854284 H,0,-1.8723077951,2.500868637,-1.1417559789 Cl,0,0.4450339818,3.1389901569,-1.3961431126 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 35 1 1 35 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 34.9688527 1.0078250 1.0078250 34.9688527 NucSpn= 0 3 3 3 0 0 3 1 1 3 AtZEff= -25.4800000 -14.2400000 -14.2400000 -14.2400000 -3.6000000 -3.6000000 -14.2400000 -1.0000000 -1.0000000 -14.2400000 NQMom= 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 0.0000000 -8.1650000 0.0000000 0.0000000 -8.1650000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 0.0000000 0.8218740 2.7928460 2.7928460 0.8218740 Leave Link 101 at Sat Feb 6 19:55:02 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) 2.3134 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.2612 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2267 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.8646 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.9089 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4224 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.8283 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.081 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0797 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.8388 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 95.025 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 96.1205 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 106.9154 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 151.1689 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 96.4609 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 88.7595 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 112.4587 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 97.3433 calculate D2E/DX2 analytically ! ! A9 A(1,5,7) 117.9758 calculate D2E/DX2 analytically ! ! A10 A(1,5,8) 109.9986 calculate D2E/DX2 analytically ! ! A11 A(6,5,7) 121.5954 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 120.539 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 110.5441 calculate D2E/DX2 analytically ! ! A14 A(1,6,9) 111.8085 calculate D2E/DX2 analytically ! ! A15 A(1,6,10) 125.7442 calculate D2E/DX2 analytically ! ! A16 A(5,6,9) 117.5071 calculate D2E/DX2 analytically ! ! A17 A(5,6,10) 121.1881 calculate D2E/DX2 analytically ! ! A18 A(9,6,10) 109.0341 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,7) 65.4259 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,8) -62.6114 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,7) 162.6977 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,8) 34.6605 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,7) -38.8328 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,8) -166.87 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,9) -109.1591 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 114.7206 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,9) -10.9758 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,10) -147.0961 calculate D2E/DX2 analytically ! ! D11 D(4,1,6,9) 133.6445 calculate D2E/DX2 analytically ! ! D12 D(4,1,6,10) -2.4758 calculate D2E/DX2 analytically ! ! D13 D(7,5,6,9) -145.8224 calculate D2E/DX2 analytically ! ! D14 D(7,5,6,10) -7.6605 calculate D2E/DX2 analytically ! ! D15 D(8,5,6,9) 1.4485 calculate D2E/DX2 analytically ! ! D16 D(8,5,6,10) 139.6104 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 19:55:02 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 -0.950020 0.351655 -0.208315 2 17 0 -1.038673 -1.361190 1.344187 3 17 0 -3.152501 0.274413 -0.714440 4 17 0 1.093496 -0.114576 -0.959774 5 6 0 -1.010037 1.952438 0.745943 6 6 0 -0.955543 2.208227 -0.652254 7 17 0 0.394722 2.347475 1.847464 8 1 0 -1.945612 2.028332 1.282185 9 1 0 -1.872308 2.500869 -1.141756 10 17 0 0.445034 3.138990 -1.396143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.313430 0.000000 3 Cl 2.261206 3.373635 0.000000 4 Cl 2.226661 3.377637 4.270831 0.000000 5 C 1.864596 3.367321 3.088468 3.406886 0.000000 6 C 1.908919 4.090651 2.927478 3.112643 1.422446 7 Cl 3.165100 4.007756 4.841873 3.798758 1.828319 8 H 2.454393 3.509309 2.918788 4.342190 1.081026 9 H 2.518144 4.668014 2.603574 3.958492 2.146554 10 Cl 3.335618 5.473794 4.648954 3.346134 2.848451 6 7 8 9 10 6 C 0.000000 7 Cl 2.844503 0.000000 8 H 2.180517 2.428695 0.000000 9 H 1.079680 3.754783 2.470659 0.000000 10 Cl 1.838833 3.339164 3.757951 2.417020 0.000000 Symmetry turned off by external request. Stoichiometry C2H2Cl5Ni(1-) Framework group C1[X(C2H2Cl5Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8183818 0.5480695 0.5038487 Leave Link 202 at Sat Feb 6 19:55:02 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. 116 basis functions, 228 primitive gaussians, 116 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1228.5607593218 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 19:55:02 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= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-06 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 627 NPtTot= 82926 NUsed= 87458 NTot= 87490 NSgBfM= 112 112 112 112 112 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:55:02 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 19:55:02 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/csy07/Mod2/1-Ni-nosymm/6.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 19:55:02 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. 87355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=24113874. IEnd= 147281 IEndB= 147281 NGot= 33554432 MDV= 10409045 LenX= 10409045 LenY= 10395148 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= -3868.26758371774 DIIS: error= 4.19D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26758371774 IErMin= 1 ErrMin= 4.19D-09 ErrMax= 4.19D-09 EMaxC= 1.00D-01 BMatC= 1.77D-15 BMatP= 1.77D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.85D-09 MaxDP=2.78D-08 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26758372 A.U. after 1 cycles Convg = 0.1854D-08 -V/T = 2.0037 KE= 3.854133203571D+03 PE=-1.168020222273D+04 EE= 2.729240676117D+03 Leave Link 502 at Sat Feb 6 19:55:05 2010, MaxMem= 33554432 cpu: 3.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 116 NBasis= 116 NAE= 64 NBE= 64 NFC= 0 NFV= 0 NROrb= 116 NOA= 64 NOB= 64 NVA= 52 NVB= 52 **** Warning!!: The largest alpha MO coefficient is 0.11181513D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95509854D-01 Leave Link 801 at Sat Feb 6 19:55:06 2010, MaxMem= 33554432 cpu: 0.0 (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 19:55:06 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 19:55:06 2010, MaxMem= 33554432 cpu: 0.0 (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 19:55:41 2010, MaxMem= 33554432 cpu: 34.9 (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=23851456. 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= 1.01D-14 3.03D-09 XBig12= 1.96D+02 7.37D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.01D-14 3.03D-09 XBig12= 1.08D+02 3.70D+00. 30 vectors produced by pass 2 Test12= 1.01D-14 3.03D-09 XBig12= 1.73D+00 2.39D-01. 30 vectors produced by pass 3 Test12= 1.01D-14 3.03D-09 XBig12= 1.39D-02 2.52D-02. 30 vectors produced by pass 4 Test12= 1.01D-14 3.03D-09 XBig12= 4.27D-05 1.37D-03. 30 vectors produced by pass 5 Test12= 1.01D-14 3.03D-09 XBig12= 7.82D-08 5.76D-05. 12 vectors produced by pass 6 Test12= 1.01D-14 3.03D-09 XBig12= 1.14D-10 1.87D-06. 3 vectors produced by pass 7 Test12= 1.01D-14 3.03D-09 XBig12= 1.42D-13 4.96D-08. Inverted reduced A of dimension 195 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.32 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 19:56:20 2010, MaxMem= 33554432 cpu: 38.8 (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 -- -298.01417-100.72176-100.70885-100.65441-100.64312 Alpha occ. eigenvalues -- -100.61591 -35.65359 -31.01227 -31.00483 -30.99077 Alpha occ. eigenvalues -- -10.11630 -10.09819 -9.28942 -9.27664 -9.22032 Alpha occ. eigenvalues -- -9.20926 -9.18108 -7.06287 -7.05105 -7.05040 Alpha occ. eigenvalues -- -7.05021 -7.03827 -7.03799 -6.99030 -6.98369 Alpha occ. eigenvalues -- -6.98267 -6.97914 -6.97282 -6.97113 -6.95035 Alpha occ. eigenvalues -- -6.94505 -6.94386 -3.99498 -2.57454 -2.56419 Alpha occ. eigenvalues -- -2.53552 -0.78584 -0.73057 -0.66392 -0.63969 Alpha occ. eigenvalues -- -0.63381 -0.60185 -0.48558 -0.41813 -0.35863 Alpha occ. eigenvalues -- -0.30677 -0.29642 -0.24830 -0.24271 -0.23278 Alpha occ. eigenvalues -- -0.21980 -0.21858 -0.20420 -0.20077 -0.19216 Alpha occ. eigenvalues -- -0.18952 -0.18431 -0.17135 -0.16486 -0.14924 Alpha occ. eigenvalues -- -0.14168 -0.13020 -0.12283 -0.11715 Alpha virt. eigenvalues -- -0.02164 0.05775 0.08349 0.15783 0.16109 Alpha virt. eigenvalues -- 0.18109 0.20210 0.21423 0.26418 0.31101 Alpha virt. eigenvalues -- 0.32848 0.35682 0.39134 0.40670 0.43914 Alpha virt. eigenvalues -- 0.60994 0.64072 0.65610 0.67835 0.68657 Alpha virt. eigenvalues -- 0.70373 0.71093 0.73684 0.74369 0.75300 Alpha virt. eigenvalues -- 0.77984 0.78829 0.82733 0.84152 0.85766 Alpha virt. eigenvalues -- 0.87881 0.90508 0.92029 0.93262 0.95548 Alpha virt. eigenvalues -- 0.97799 1.00120 1.01802 1.03500 1.12160 Alpha virt. eigenvalues -- 1.14640 1.21649 1.34292 1.83915 1.92509 Alpha virt. eigenvalues -- 2.00180 3.17085 3.21500 3.22798 3.34808 Alpha virt. eigenvalues -- 3.36654 23.53959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.144455 0.253164 0.153521 0.174364 -0.143948 -0.096084 2 Cl 0.253164 17.265808 -0.034632 -0.031224 -0.014605 -0.000625 3 Cl 0.153521 -0.034632 17.313883 -0.002106 -0.023894 -0.025679 4 Cl 0.174364 -0.031224 -0.002106 17.260518 -0.013594 -0.011679 5 C -0.143948 -0.014605 -0.023894 -0.013594 6.538150 -0.112678 6 C -0.096084 -0.000625 -0.025679 -0.011679 -0.112678 6.432840 7 Cl -0.062763 -0.001268 0.000488 0.001528 0.154819 -0.048128 8 H -0.034429 -0.002382 0.007842 -0.000153 0.316138 -0.022923 9 H -0.030812 -0.000062 0.003094 0.000786 -0.026014 0.313322 10 Cl -0.053350 -0.000006 0.001800 -0.011499 -0.052146 0.162621 7 8 9 10 1 Ni -0.062763 -0.034429 -0.030812 -0.053350 2 Cl -0.001268 -0.002382 -0.000062 -0.000006 3 Cl 0.000488 0.007842 0.003094 0.001800 4 Cl 0.001528 -0.000153 0.000786 -0.011499 5 C 0.154819 0.316138 -0.026014 -0.052146 6 C -0.048128 -0.022923 0.313322 0.162621 7 Cl 16.915519 -0.038105 0.001677 0.007387 8 H -0.038105 0.460553 0.000304 0.001384 9 H 0.001677 0.000304 0.477970 -0.044132 10 Cl 0.007387 0.001384 -0.044132 16.959669 Mulliken atomic charges: 1 1 Ni 0.695881 2 Cl -0.434168 3 Cl -0.394317 4 Cl -0.366941 5 C -0.622227 6 C -0.590986 7 Cl 0.068847 8 H 0.311772 9 H 0.303868 10 Cl 0.028271 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.695881 2 Cl -0.434168 3 Cl -0.394317 4 Cl -0.366941 5 C -0.310455 6 C -0.287118 7 Cl 0.068847 8 H 0.000000 9 H 0.000000 10 Cl 0.028271 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 Ni 0.561326 2 Cl -0.599298 3 Cl -0.538837 4 Cl -0.493570 5 C 0.481857 6 C 0.276408 7 Cl -0.360399 8 H 0.002990 9 H 0.029373 10 Cl -0.359851 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ni 0.561326 2 Cl -0.599298 3 Cl -0.538837 4 Cl -0.493570 5 C 0.484846 6 C 0.305782 7 Cl -0.360399 8 H 0.000000 9 H 0.000000 10 Cl -0.359851 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 3004.9530 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3772 Y= 1.3854 Z= -0.1455 Tot= 2.7553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.9391 YY= -106.0542 ZZ= -103.0788 XY= -7.5239 XZ= 1.0408 YZ= 5.8946 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2484 YY= 1.6365 ZZ= 4.6119 XY= -7.5239 XZ= 1.0408 YZ= 5.8946 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 235.9081 YYY= -277.1582 ZZZ= -0.3864 XYY= 51.6448 XXY= -76.2265 XXZ= 14.0606 XZZ= 61.6062 YZZ= -86.7504 YYZ= -0.5884 XYZ= -6.0636 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1502.6299 YYYY= -1909.4391 ZZZZ= -855.9118 XXXY= -7.9263 XXXZ= -38.6622 YYYX= -37.2369 YYYZ= 105.0704 ZZZX= 5.5919 ZZZY= 94.4832 XXYY= -499.3058 XXZZ= -361.2688 YYZZ= -463.5683 XXYZ= 40.8449 YYXZ= 5.6766 ZZXY= -11.7413 N-N= 1.228560759322D+03 E-N=-1.168020222650D+04 KE= 3.854133203571D+03 Exact polarizability: 112.806 12.865 106.310 -0.435 -11.612 93.852 Approx polarizability: 190.117 16.964 161.679 -1.592 -20.632 143.591 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:56:20 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 19:56:20 2010, MaxMem= 33554432 cpu: 0.2 (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 19:56:20 2010, MaxMem= 33554432 cpu: 0.0 (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 19:57:16 2010, MaxMem= 33554432 cpu: 56.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.35269538D-01 5.45062217D-01-5.72519516D-02 Polarizability= 1.12805549D+02 1.28654987D+01 1.06309942D+02 -4.35149150D-01-1.16124669D+01 9.38517164D+01 Full mass-weighted force constant matrix: Low frequencies --- -8.2096 -4.1111 -0.0069 0.0053 0.0064 5.7719 Low frequencies --- 58.5151 62.8978 117.7237 Diagonal vibrational polarizability: 17.0045592 20.7645489 22.0943254 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 -- 58.5130 62.8788 117.7234 Red. masses -- 27.4029 22.5508 30.5557 Frc consts -- 0.0553 0.0525 0.2495 IR Inten -- 0.5444 0.3532 1.8433 Atom AN X Y Z X Y Z X Y Z 1 28 -0.02 0.00 0.09 -0.02 0.00 -0.04 -0.11 0.02 -0.11 2 17 -0.25 -0.31 -0.27 -0.11 0.31 0.31 0.28 0.18 0.07 3 17 -0.01 0.04 -0.04 0.07 -0.15 -0.36 -0.19 0.12 0.13 4 17 0.16 0.19 0.46 -0.01 0.00 0.00 0.11 0.40 0.28 5 6 0.18 0.01 0.08 0.12 -0.12 0.15 -0.09 -0.03 -0.14 6 6 -0.06 0.02 0.08 -0.09 0.03 0.16 0.01 -0.01 -0.15 7 17 0.33 0.06 -0.13 0.30 -0.27 -0.04 -0.11 -0.53 0.03 8 1 0.26 0.01 0.22 0.20 -0.19 0.30 -0.12 0.12 -0.22 9 1 -0.16 -0.02 0.23 -0.17 0.07 0.33 0.04 0.11 -0.14 10 17 -0.23 0.01 -0.23 -0.23 0.15 0.05 0.11 -0.19 -0.20 4 5 6 A A A Frequencies -- 131.3010 148.8133 150.2842 Red. masses -- 27.5274 34.0956 31.9424 Frc consts -- 0.2796 0.4449 0.4251 IR Inten -- 2.4491 0.5023 0.3576 Atom AN X Y Z X Y Z X Y Z 1 28 0.18 -0.08 -0.15 -0.12 -0.05 -0.10 -0.12 -0.02 -0.05 2 17 -0.36 0.12 0.04 0.47 -0.01 -0.05 -0.17 0.03 0.00 3 17 0.04 0.04 0.42 -0.19 0.21 -0.09 -0.13 -0.40 0.13 4 17 0.28 -0.15 0.05 -0.05 -0.43 0.40 -0.04 0.34 0.01 5 6 -0.07 -0.10 -0.20 -0.07 -0.05 -0.09 -0.04 0.00 -0.11 6 6 0.04 -0.07 -0.20 -0.07 0.00 -0.07 0.01 -0.01 -0.10 7 17 -0.13 -0.19 -0.12 0.05 0.05 -0.31 0.19 0.10 -0.42 8 1 -0.10 -0.14 -0.25 -0.03 -0.08 -0.01 0.03 0.05 -0.01 9 1 0.03 -0.18 -0.26 -0.04 0.01 -0.13 0.12 0.09 -0.25 10 17 -0.11 0.37 0.02 -0.04 0.28 0.28 0.35 -0.04 0.44 7 8 9 A A A Frequencies -- 165.9828 191.6868 224.2974 Red. masses -- 23.6163 15.7457 21.6101 Frc consts -- 0.3833 0.3409 0.6406 IR Inten -- 3.0265 3.1181 4.8319 Atom AN X Y Z X Y Z X Y Z 1 28 0.04 -0.28 -0.04 0.01 0.02 0.26 0.11 0.16 0.07 2 17 -0.03 -0.10 0.26 0.01 -0.23 0.14 -0.01 0.14 -0.15 3 17 -0.07 0.44 -0.11 0.16 0.07 -0.10 0.20 0.12 0.02 4 17 0.14 0.26 -0.14 -0.12 0.07 -0.07 0.13 -0.08 -0.03 5 6 0.04 -0.31 0.02 -0.20 0.20 -0.16 -0.34 0.06 0.12 6 6 -0.01 -0.27 0.02 0.06 0.01 -0.18 -0.35 0.03 0.12 7 17 -0.02 0.18 -0.11 -0.07 -0.21 -0.23 -0.05 -0.10 -0.27 8 1 0.05 -0.42 0.04 -0.21 0.47 -0.22 -0.26 0.03 0.25 9 1 -0.01 -0.31 0.02 0.12 -0.16 -0.40 -0.31 0.01 0.05 10 17 -0.10 -0.10 0.14 0.05 0.19 -0.04 -0.19 -0.39 0.21 10 11 12 A A A Frequencies -- 310.8132 326.7982 401.3193 Red. masses -- 31.1611 24.5274 33.2877 Frc consts -- 1.7736 1.5433 3.1587 IR Inten -- 9.3273 41.1436 55.2137 Atom AN X Y Z X Y Z X Y Z 1 28 -0.05 -0.08 -0.24 0.04 -0.26 0.29 0.55 0.12 -0.06 2 17 0.00 0.01 0.01 0.02 0.44 -0.40 -0.03 -0.06 0.05 3 17 0.63 0.08 0.17 -0.01 0.02 -0.03 -0.37 -0.03 -0.08 4 17 -0.52 0.13 0.22 -0.14 0.06 0.01 -0.45 0.08 0.15 5 6 0.08 -0.21 -0.03 0.04 -0.10 -0.05 0.03 -0.06 -0.03 6 6 -0.01 -0.07 -0.02 0.17 -0.31 -0.08 0.03 -0.12 -0.07 7 17 -0.02 0.04 0.00 0.00 -0.01 0.00 -0.02 -0.04 -0.03 8 1 0.09 -0.30 0.00 0.02 0.01 -0.11 0.00 -0.33 -0.05 9 1 -0.01 0.09 0.09 0.17 -0.49 -0.19 0.00 -0.35 -0.14 10 17 -0.04 -0.03 0.02 -0.01 0.08 -0.01 -0.06 -0.07 0.04 13 14 15 A A A Frequencies -- 458.1699 543.7940 574.7810 Red. masses -- 6.6902 9.6227 5.9071 Frc consts -- 0.8274 1.6765 1.1498 IR Inten -- 8.3411 0.9266 2.7232 Atom AN X Y Z X Y Z X Y Z 1 28 0.03 -0.03 0.02 -0.06 0.18 0.00 -0.02 0.07 0.08 2 17 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 3 17 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 4 17 -0.01 0.00 0.01 0.02 0.00 -0.01 0.01 -0.01 -0.01 5 6 -0.05 -0.25 0.25 0.05 -0.24 0.23 0.41 -0.29 -0.22 6 6 -0.05 0.23 0.35 0.37 -0.55 0.07 -0.03 0.15 -0.15 7 17 -0.11 0.00 -0.13 -0.07 0.00 -0.08 -0.08 -0.01 -0.02 8 1 -0.06 -0.50 0.27 -0.01 0.01 0.08 0.39 -0.55 -0.22 9 1 -0.03 0.37 0.40 0.39 -0.47 0.09 -0.14 0.30 0.13 10 17 0.13 0.06 -0.12 -0.02 0.02 -0.02 -0.04 -0.03 0.05 16 17 18 A A A Frequencies -- 619.9236 758.9828 907.5775 Red. masses -- 8.5617 6.1157 1.0799 Frc consts -- 1.9386 2.0757 0.5241 IR Inten -- 101.4560 102.5416 4.8271 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.07 -0.03 -0.01 0.01 0.01 -0.01 0.01 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 -0.01 0.00 0.00 0.00 0.00 4 17 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.30 0.38 0.04 -0.32 -0.28 -0.14 0.01 0.06 0.00 6 6 0.42 0.20 0.23 0.36 0.29 0.01 0.00 0.03 0.03 7 17 -0.12 -0.03 -0.10 0.08 0.03 0.03 0.00 0.00 0.00 8 1 0.14 0.39 -0.25 -0.39 -0.01 -0.30 0.02 -0.71 0.12 9 1 0.28 -0.07 0.34 0.43 -0.13 -0.36 0.01 -0.59 -0.36 10 17 -0.12 -0.06 0.05 -0.08 -0.04 0.01 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 1043.3270 1185.5782 1285.6075 Red. masses -- 1.2055 1.3995 1.1790 Frc consts -- 0.7731 1.1590 1.1481 IR Inten -- 28.2813 0.4045 8.5215 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.01 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 -0.05 0.08 -0.01 0.00 0.00 -0.12 0.06 0.00 0.08 6 6 0.06 -0.06 -0.04 -0.03 -0.05 0.13 -0.06 -0.01 0.03 7 17 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 8 1 -0.14 -0.67 -0.04 -0.35 -0.07 -0.70 -0.31 0.01 -0.55 9 1 0.11 0.65 0.28 -0.28 -0.28 0.44 0.38 0.26 -0.61 10 17 -0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1333.5351 3240.2497 3255.4595 Red. masses -- 2.6706 1.0851 1.0904 Frc consts -- 2.7981 6.7123 6.8086 IR Inten -- 28.6579 4.3046 2.4957 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.01 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 0.02 -0.01 0.27 -0.06 0.01 0.04 -0.04 0.00 0.02 6 6 0.05 0.10 -0.26 0.03 -0.01 0.02 -0.06 0.02 -0.04 7 17 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.42 -0.09 -0.42 0.75 -0.07 -0.44 0.41 -0.04 -0.25 9 1 -0.48 -0.33 0.38 -0.41 0.13 -0.22 0.73 -0.24 0.41 10 17 0.00 0.00 0.01 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 17 and mass 34.96885 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: 258.79526 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2205.255723292.905873581.91115 X 0.55708 0.64474 -0.52343 Y 0.81510 -0.30386 0.49324 Z -0.15896 0.70142 0.69480 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03928 0.02630 0.02418 Rotational constants (GHZ): 0.81838 0.54807 0.50385 Zero-point vibrational energy 104657.7 (Joules/Mol) 25.01378 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 84.19 90.47 169.38 188.91 214.11 (Kelvin) 216.23 238.81 275.79 322.71 447.19 470.19 577.41 659.20 782.40 826.98 891.93 1092.01 1305.80 1501.11 1705.78 1849.70 1918.66 4661.99 4683.87 Zero-point correction= 0.039862 (Hartree/Particle) Thermal correction to Energy= 0.050790 Thermal correction to Enthalpy= 0.051734 Thermal correction to Gibbs Free Energy= 0.000668 Sum of electronic and zero-point Energies= -3868.227722 Sum of electronic and thermal Energies= -3868.216793 Sum of electronic and thermal Enthalpies= -3868.215849 Sum of electronic and thermal Free Energies= -3868.266915 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.871 34.469 107.478 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.552 Rotational 0.889 2.981 31.631 Vibrational 30.094 28.508 33.294 Vibration 1 0.596 1.974 4.507 Vibration 2 0.597 1.972 4.365 Vibration 3 0.608 1.935 3.137 Vibration 4 0.612 1.922 2.927 Vibration 5 0.618 1.904 2.687 Vibration 6 0.618 1.902 2.669 Vibration 7 0.624 1.884 2.480 Vibration 8 0.634 1.851 2.211 Vibration 9 0.649 1.804 1.924 Vibration 10 0.700 1.653 1.358 Vibration 11 0.710 1.622 1.276 Vibration 12 0.767 1.467 0.958 Vibration 13 0.816 1.343 0.771 Vibration 14 0.899 1.153 0.557 Vibration 15 0.931 1.086 0.495 Vibration 16 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.492677D+00 -0.307438 -0.707901 Total V=0 0.106604D+19 18.027772 41.510480 Vib (Bot) 0.164911D-14 -14.782750 -34.038540 Vib (Bot) 1 0.352978D+01 0.547748 1.261235 Vib (Bot) 2 0.328301D+01 0.516273 1.188761 Vib (Bot) 3 0.173682D+01 0.239755 0.552056 Vib (Bot) 4 0.155215D+01 0.190933 0.439640 Vib (Bot) 5 0.136304D+01 0.134508 0.309716 Vib (Bot) 6 0.134913D+01 0.130052 0.299457 Vib (Bot) 7 0.121571D+01 0.084831 0.195330 Vib (Bot) 8 0.104346D+01 0.018475 0.042540 Vib (Bot) 9 0.880280D+00 -0.055379 -0.127516 Vib (Bot) 10 0.608094D+00 -0.216029 -0.497426 Vib (Bot) 11 0.572870D+00 -0.241944 -0.557097 Vib (Bot) 12 0.443697D+00 -0.352914 -0.812614 Vib (Bot) 13 0.371795D+00 -0.429696 -0.989413 Vib (Bot) 14 0.290305D+00 -0.537146 -1.236825 Vib (Bot) 15 0.266498D+00 -0.574306 -1.322389 Vib (Bot) 16 0.235920D+00 -0.627235 -1.444261 Vib (V=0) 0.356829D+04 3.552460 8.179841 Vib (V=0) 1 0.406502D+01 0.609062 1.402418 Vib (V=0) 2 0.382087D+01 0.582162 1.340478 Vib (V=0) 3 0.230736D+01 0.363115 0.836103 Vib (V=0) 4 0.213069D+01 0.328521 0.756448 Vib (V=0) 5 0.195185D+01 0.290447 0.668778 Vib (V=0) 6 0.193880D+01 0.287533 0.662068 Vib (V=0) 7 0.181452D+01 0.258761 0.595819 Vib (V=0) 8 0.165707D+01 0.219340 0.505049 Vib (V=0) 9 0.151237D+01 0.179658 0.413678 Vib (V=0) 10 0.128726D+01 0.109666 0.252516 Vib (V=0) 11 0.126038D+01 0.100502 0.231414 Vib (V=0) 12 0.116848D+01 0.067622 0.155705 Vib (V=0) 13 0.112308D+01 0.050412 0.116077 Vib (V=0) 14 0.107817D+01 0.032686 0.075262 Vib (V=0) 15 0.106659D+01 0.027996 0.064464 Vib (V=0) 16 0.105286D+01 0.022372 0.051514 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.163640D+09 8.213890 18.913180 Rotational 0.182567D+07 6.261423 14.417459 Initial opt and freq check IR Spectrum 33 1 1 1 1 22 3 2 1 0 9 7 6 55 4 4 33 2111111 54 3 8 8 4 0 5 2 74 5 0 21 296543165 50 4 6 6 3 8 9 0 54 8 1 71 426091839 XX X X X X X X X XX X X XX XXXXXXXXX X 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 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 0.000030942 -0.000000131 -0.000025810 2 17 -0.000020936 -0.000001469 0.000000294 3 17 -0.000019001 -0.000004661 -0.000011932 4 17 -0.000004006 -0.000000415 0.000008534 5 6 0.000052486 0.000043223 -0.000031942 6 6 -0.000134185 -0.000027255 0.000095448 7 17 0.000003002 0.000016577 -0.000005953 8 1 -0.000006590 -0.000026284 -0.000009318 9 1 0.000030511 0.000004991 -0.000014976 10 17 0.000067776 -0.000004576 -0.000004345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134185 RMS 0.000037918 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.232129D+00 2 -0.239048D-01 0.280899D+00 3 -0.150320D-01 0.150865D-01 0.150158D+00 4 -0.133306D-01 0.550178D-04 0.176579D-02 0.137797D-01 5 -0.268424D-02 -0.448717D-01 0.320967D-01 0.130388D-02 0.519573D-01 6 0.234423D-02 0.285371D-01 -0.375325D-01 -0.229907D-02 -0.419095D-01 7 -0.820974D-01 -0.898265D-02 -0.148381D-01 -0.845668D-03 0.363671D-02 8 0.219135D-04 -0.144045D-01 0.156426D-03 0.500718D-02 -0.354315D-03 9 -0.165478D-01 -0.135478D-02 -0.189304D-01 -0.482072D-02 0.316258D-02 10 -0.887967D-01 0.175929D-01 0.233827D-01 -0.652711D-03 -0.210126D-02 11 0.144705D-01 -0.168791D-01 -0.441937D-02 -0.488423D-02 0.144510D-02 12 0.273215D-01 -0.549756D-02 -0.236825D-01 0.521127D-02 0.194147D-02 13 -0.105073D-01 0.137437D-01 0.930042D-02 -0.582325D-03 0.103206D-02 14 0.308766D-02 -0.829783D-01 -0.414986D-01 -0.760540D-04 -0.377553D-02 15 -0.159917D-02 -0.775287D-01 -0.382674D-01 -0.127789D-03 0.974537D-03 16 -0.214299D-01 0.832881D-02 0.990810D-03 0.109058D-02 0.108080D-02 17 0.434859D-02 -0.876701D-01 0.257156D-02 -0.308228D-03 -0.153034D-02 18 0.350823D-02 0.482333D-01 -0.245222D-01 -0.222355D-04 0.383314D-02 19 -0.611404D-02 -0.202594D-02 -0.687514D-02 0.331649D-03 -0.713736D-03 20 -0.816235D-02 -0.353921D-02 -0.858454D-02 -0.777483D-03 -0.800769D-03 21 -0.575168D-02 -0.373264D-02 -0.756426D-02 0.312107D-03 0.147223D-03 22 -0.137562D-02 -0.129621D-02 0.907641D-03 0.160065D-03 -0.185644D-03 23 0.117524D-01 -0.103154D-01 -0.134068D-01 0.662819D-04 0.848130D-03 24 0.319780D-02 -0.436178D-02 -0.269375D-02 0.244783D-04 -0.135956D-03 25 -0.286247D-02 -0.269191D-02 -0.214391D-02 0.709885D-04 0.199647D-03 26 0.131220D-01 -0.135741D-01 0.979477D-02 -0.681860D-03 -0.128214D-02 27 0.136932D-02 -0.192142D-02 0.384853D-02 -0.139823D-03 -0.627335D-03 28 -0.561481D-02 -0.818862D-03 0.254183D-02 -0.216531D-04 -0.156822D-02 29 -0.120516D-01 -0.666632D-02 0.820334D-02 0.295491D-03 -0.163570D-02 30 0.118954D-02 0.254003D-02 -0.813249D-03 0.959905D-04 0.517158D-03 6 7 8 9 10 6 0.423393D-01 7 -0.388805D-02 0.987373D-01 8 0.296790D-02 0.127560D-01 0.219447D-01 9 -0.157711D-02 0.204442D-01 -0.185965D-02 0.148089D-01 10 0.422221D-02 -0.680825D-02 0.103145D-02 0.862271D-03 0.960599D-01 11 0.272557D-02 0.189518D-02 0.805042D-03 0.846343D-03 -0.195707D-01 12 -0.268120D-02 0.158483D-02 0.827221D-03 0.401267D-02 -0.321086D-01 13 -0.122701D-02 0.163413D-02 -0.181323D-02 -0.849746D-03 -0.269188D-04 14 0.182193D-02 -0.119923D-02 0.928537D-03 -0.150832D-02 0.311958D-02 15 -0.414484D-02 -0.253748D-02 -0.377968D-02 -0.115151D-02 0.488542D-03 16 -0.164482D-02 -0.773353D-02 -0.101693D-01 0.172780D-02 -0.409660D-02 17 0.532589D-02 -0.361148D-02 -0.625514D-02 0.295518D-02 -0.418795D-03 18 0.209761D-02 0.668025D-03 0.250029D-02 0.250421D-02 0.162370D-02 19 0.128522D-02 0.186564D-03 0.359077D-04 -0.356126D-03 0.203626D-02 20 -0.251297D-03 0.651091D-03 -0.842861D-04 0.730502D-04 0.643979D-03 21 0.152069D-02 -0.897582D-04 0.404847D-03 0.224399D-03 0.163891D-02 22 -0.104474D-04 -0.850651D-03 -0.144970D-02 -0.144380D-02 0.888486D-04 23 -0.101712D-03 -0.225903D-02 -0.112495D-02 -0.754391D-03 -0.614815D-03 24 0.152595D-03 -0.120014D-02 0.780859D-04 0.172232D-03 0.356001D-03 25 -0.108571D-03 -0.226430D-02 -0.413364D-02 0.980282D-03 0.232523D-03 26 0.172606D-03 -0.193776D-02 -0.701481D-03 -0.122782D-02 0.121182D-03 27 0.847958D-04 -0.137357D-03 -0.932303D-03 -0.271892D-03 -0.238184D-03 28 0.132630D-02 0.418317D-04 -0.128658D-02 0.362835D-05 0.196361D-02 29 0.711599D-03 -0.948826D-03 -0.753551D-03 -0.332201D-03 0.196495D-03 30 -0.259411D-03 -0.616734D-05 -0.363146D-03 0.208413D-03 -0.227481D-03 11 12 13 14 15 11 0.231004D-01 12 0.250341D-02 0.217282D-01 13 -0.971110D-03 -0.158944D-02 0.448253D+00 14 0.144544D-02 -0.555623D-03 -0.656391D-02 0.173848D+00 15 -0.527878D-03 0.114074D-02 -0.111507D+00 0.210216D-01 0.541409D+00 16 0.402634D-02 0.397304D-03 -0.649485D-01 -0.358721D-02 0.648134D-02 17 -0.318777D-02 0.195338D-02 -0.626748D-02 -0.399905D-01 0.904614D-01 18 0.440615D-03 0.430197D-03 0.121495D-01 0.157947D-01 -0.293377D+00 19 0.110524D-02 0.108464D-02 -0.934652D-01 -0.106576D-01 -0.373920D-01 20 -0.145765D-02 -0.193330D-02 -0.254062D-01 -0.228132D-01 -0.114318D-01 21 -0.142190D-02 -0.211943D-02 -0.434316D-01 -0.556275D-02 -0.571938D-01 22 -0.122094D-03 -0.456085D-04 -0.273647D+00 0.222251D-01 0.141299D+00 23 -0.418091D-04 0.537109D-03 0.330814D-01 -0.296310D-01 -0.127920D-01 24 0.297496D-03 0.122993D-03 0.139126D+00 -0.924274D-02 -0.123031D+00 25 0.102450D-03 -0.762855D-04 0.387875D-02 0.104584D-02 0.311013D-02 26 -0.360790D-03 -0.165276D-03 -0.243686D-02 0.639728D-02 -0.605622D-02 27 -0.122285D-03 -0.285948D-04 -0.252545D-01 0.739417D-02 -0.155346D-01 28 0.394844D-02 -0.177961D-02 -0.105891D-01 -0.739412D-02 0.178408D-02 29 -0.486879D-02 0.389163D-03 -0.439840D-02 -0.343045D-02 -0.341304D-03 30 -0.321994D-03 0.107698D-02 0.232835D-01 0.123356D-01 -0.984955D-02 16 17 18 19 20 16 0.455084D+00 17 -0.393530D-01 0.223121D+00 18 0.912491D-01 -0.155952D+00 0.482497D+00 19 -0.883187D-02 -0.606002D-02 -0.637711D-02 0.119010D+00 20 0.474670D-02 0.451545D-03 0.285061D-02 0.270371D-01 0.236082D-01 21 -0.243441D-01 -0.699539D-02 -0.147892D-01 0.710385D-01 0.187982D-01 22 0.342686D-02 0.109193D-02 -0.218057D-02 -0.167262D-01 -0.109495D-02 23 -0.114372D-01 0.516296D-02 0.107181D-01 -0.872127D-02 0.258383D-02 24 0.207435D-01 0.747454D-03 -0.782661D-02 -0.249854D-01 -0.216072D-02 25 -0.263166D+00 0.797497D-01 -0.127722D+00 0.130659D-02 0.196780D-03 26 0.855642D-01 -0.514469D-01 0.497718D-01 -0.130127D-02 0.131220D-02 27 -0.118069D+00 0.439926D-01 -0.106654D+00 -0.188592D-03 0.215999D-02 28 -0.893953D-01 -0.291713D-01 0.271031D-01 0.226597D-02 0.216532D-02 29 -0.392001D-01 -0.386545D-01 0.218091D-01 0.130158D-02 0.739375D-03 30 0.224680D-01 0.149396D-01 -0.403606D-01 0.276592D-02 0.479848D-03 21 22 23 24 25 21 0.860073D-01 22 0.107274D-03 0.287298D+00 23 -0.759783D-03 -0.197977D-01 0.339986D-01 24 -0.118742D-02 -0.137422D+00 0.150402D-01 0.136416D+00 25 0.217593D-02 0.681657D-03 -0.279211D-03 0.290594D-03 0.279192D+00 26 -0.195831D-02 0.752943D-04 -0.188623D-02 0.770594D-03 -0.724753D-01 27 -0.265962D-02 -0.542998D-04 -0.153234D-02 -0.150633D-03 0.124286D+00 28 -0.165560D-02 0.944481D-03 -0.179077D-02 -0.130007D-03 -0.170700D-01 29 0.108052D-02 0.554055D-03 0.405885D-03 -0.103262D-02 -0.171440D-02 30 -0.223874D-02 -0.115685D-02 0.305167D-02 -0.197490D-02 -0.792196D-03 26 27 28 29 30 26 0.642003D-01 27 -0.521636D-01 0.119923D+00 28 -0.200497D-01 0.184266D-01 0.117475D+00 29 -0.265817D-02 0.375252D-02 0.559657D-01 0.575222D-01 30 0.106140D-02 0.144261D-02 -0.476203D-01 -0.342402D-01 0.527685D-01 Leave Link 716 at Sat Feb 6 19:57:17 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066363 RMS 0.000020307 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 --- 0.00574 0.01857 0.02400 0.02641 0.03015 Eigenvalues --- 0.03638 0.04066 0.05227 0.06104 0.06744 Eigenvalues --- 0.08107 0.09092 0.09596 0.11523 0.12096 Eigenvalues --- 0.12547 0.15182 0.17190 0.18183 0.19361 Eigenvalues --- 0.21264 0.35601 0.37090 0.374171000.00000 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= 58.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063506 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37175 0.00000 0.00000 0.00003 0.00003 4.37178 R2 4.27306 0.00002 0.00000 0.00025 0.00025 4.27331 R3 4.20778 -0.00001 0.00000 -0.00014 -0.00014 4.20764 R4 3.52358 0.00003 0.00000 0.00023 0.00023 3.52380 R5 3.60733 -0.00002 0.00000 -0.00004 -0.00004 3.60729 R6 2.68803 -0.00007 0.00000 -0.00024 -0.00024 2.68779 R7 3.45502 0.00000 0.00000 -0.00010 -0.00010 3.45492 R8 2.04284 0.00000 0.00000 0.00002 0.00002 2.04287 R9 2.04030 -0.00001 0.00000 -0.00007 -0.00007 2.04023 R10 3.47489 0.00005 0.00000 0.00044 0.00044 3.47533 A1 1.65850 -0.00001 0.00000 -0.00020 -0.00020 1.65830 A2 1.67762 0.00001 0.00000 0.00009 0.00009 1.67771 A3 1.86603 0.00001 0.00000 -0.00016 -0.00016 1.86586 A4 2.63839 -0.00001 0.00000 -0.00027 -0.00027 2.63812 A5 1.68356 0.00003 0.00000 0.00054 0.00054 1.68410 A6 1.54915 0.00001 0.00000 -0.00006 -0.00006 1.54908 A7 1.96277 -0.00002 0.00000 -0.00040 -0.00040 1.96238 A8 1.69896 0.00000 0.00000 0.00031 0.00031 1.69927 A9 2.05907 0.00000 0.00000 0.00053 0.00053 2.05959 A10 1.91984 0.00000 0.00000 -0.00075 -0.00075 1.91909 A11 2.12224 0.00000 0.00000 0.00006 0.00006 2.12230 A12 2.10380 -0.00001 0.00000 -0.00004 -0.00004 2.10376 A13 1.92936 0.00001 0.00000 0.00011 0.00011 1.92947 A14 1.95143 0.00001 0.00000 0.00030 0.00030 1.95172 A15 2.19465 -0.00004 0.00000 -0.00060 -0.00060 2.19405 A16 2.05089 0.00003 0.00000 0.00063 0.00063 2.05151 A17 2.11513 -0.00004 0.00000 -0.00033 -0.00033 2.11480 A18 1.90300 0.00002 0.00000 -0.00003 -0.00003 1.90297 D1 1.14190 0.00002 0.00000 0.00078 0.00078 1.14268 D2 -1.09277 0.00001 0.00000 0.00087 0.00087 -1.09190 D3 2.83961 0.00001 0.00000 0.00072 0.00072 2.84033 D4 0.60494 0.00000 0.00000 0.00081 0.00081 0.60575 D5 -0.67776 0.00001 0.00000 0.00092 0.00092 -0.67684 D6 -2.91243 0.00000 0.00000 0.00101 0.00101 -2.91142 D7 -1.90519 0.00000 0.00000 0.00082 0.00082 -1.90436 D8 2.00225 0.00000 0.00000 0.00124 0.00124 2.00349 D9 -0.19156 -0.00001 0.00000 0.00022 0.00022 -0.19134 D10 -2.56731 0.00000 0.00000 0.00064 0.00064 -2.56667 D11 2.33254 -0.00001 0.00000 0.00024 0.00024 2.33278 D12 -0.04321 0.00000 0.00000 0.00066 0.00066 -0.04255 D13 -2.54508 0.00001 0.00000 0.00079 0.00079 -2.54429 D14 -0.13370 0.00003 0.00000 0.00118 0.00118 -0.13252 D15 0.02528 0.00001 0.00000 0.00110 0.00110 0.02638 D16 2.43666 0.00003 0.00000 0.00149 0.00149 2.43815 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001640 0.001800 YES RMS Displacement 0.000635 0.001200 YES Predicted change in Energy=-1.422010D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3134 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2612 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2267 -DE/DX = 0.0 ! ! R4 R(1,5) 1.8646 -DE/DX = 0.0 ! ! R5 R(1,6) 1.9089 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4224 -DE/DX = -0.0001 ! ! R7 R(5,7) 1.8283 -DE/DX = 0.0 ! ! R8 R(5,8) 1.081 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0797 -DE/DX = 0.0 ! ! R10 R(6,10) 1.8388 -DE/DX = 0.0 ! ! A1 A(2,1,3) 95.025 -DE/DX = 0.0 ! ! A2 A(2,1,4) 96.1205 -DE/DX = 0.0 ! ! A3 A(2,1,5) 106.9154 -DE/DX = 0.0 ! ! A4 A(2,1,6) 151.1689 -DE/DX = 0.0 ! ! A5 A(3,1,5) 96.4609 -DE/DX = 0.0 ! ! A6 A(3,1,6) 88.7595 -DE/DX = 0.0 ! ! A7 A(4,1,5) 112.4587 -DE/DX = 0.0 ! ! A8 A(4,1,6) 97.3433 -DE/DX = 0.0 ! ! A9 A(1,5,7) 117.9758 -DE/DX = 0.0 ! ! A10 A(1,5,8) 109.9986 -DE/DX = 0.0 ! ! A11 A(6,5,7) 121.5954 -DE/DX = 0.0 ! ! A12 A(6,5,8) 120.539 -DE/DX = 0.0 ! ! A13 A(7,5,8) 110.5441 -DE/DX = 0.0 ! ! A14 A(1,6,9) 111.8085 -DE/DX = 0.0 ! ! A15 A(1,6,10) 125.7442 -DE/DX = 0.0 ! ! A16 A(5,6,9) 117.5071 -DE/DX = 0.0 ! ! A17 A(5,6,10) 121.1881 -DE/DX = 0.0 ! ! A18 A(9,6,10) 109.0341 -DE/DX = 0.0 ! ! D1 D(2,1,5,7) 65.4259 -DE/DX = 0.0 ! ! D2 D(2,1,5,8) -62.6114 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) 162.6977 -DE/DX = 0.0 ! ! D4 D(3,1,5,8) 34.6605 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) -38.8328 -DE/DX = 0.0 ! ! D6 D(4,1,5,8) -166.87 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -109.1591 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 114.7206 -DE/DX = 0.0 ! ! D9 D(3,1,6,9) -10.9758 -DE/DX = 0.0 ! ! D10 D(3,1,6,10) -147.0961 -DE/DX = 0.0 ! ! D11 D(4,1,6,9) 133.6445 -DE/DX = 0.0 ! ! D12 D(4,1,6,10) -2.4758 -DE/DX = 0.0 ! ! D13 D(7,5,6,9) -145.8224 -DE/DX = 0.0 ! ! D14 D(7,5,6,10) -7.6605 -DE/DX = 0.0 ! ! D15 D(8,5,6,9) 1.4485 -DE/DX = 0.0 ! ! D16 D(8,5,6,10) 139.6104 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:57:17 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\C2H2Cl5Ni1(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,-0.9500195569,0.3516548376,-0.208 3149837\Cl,-1.0386726433,-1.361190401,1.344186842\Cl,-3.1525009041,0.2 744134046,-0.7144401474\Cl,1.0934963864,-0.1145756551,-0.9597740636\C, -1.0100372064,1.9524379625,0.7459433284\C,-0.955542969,2.2082272667,-0 .6522539225\Cl,0.3947221638,2.3474749742,1.8474642897\H,-1.9456124471, 2.0283320167,1.2821854284\H,-1.8723077951,2.500868637,-1.1417559789\Cl 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You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 2 minutes 14.9 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:57:17 2010.