Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001347 0.001800 YES RMS Displacement 0.000469 0.001200 YES Predicted change in Energy=-4.158727D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3096 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2331 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2558 -DE/DX = 0.0 ! ! R4 R(1,5) 1.863 -DE/DX = 0.0 ! ! R5 R(1,6) 1.9091 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4125 -DE/DX = 0.0 ! ! R7 R(5,8) 1.8531 -DE/DX = 0.0 ! ! R8 R(5,9) 1.0784 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0767 -DE/DX = 0.0 ! ! R10 R(6,10) 1.8559 -DE/DX = 0.0 ! ! A1 A(2,1,3) 95.0426 -DE/DX = 0.0 ! ! A2 A(2,1,4) 94.4306 -DE/DX = 0.0 ! ! A3 A(2,1,5) 112.2255 -DE/DX = 0.0 ! ! A4 A(2,1,6) 153.9533 -DE/DX = 0.0 ! ! A5 A(3,1,5) 94.3023 -DE/DX = 0.0 ! ! A6 A(3,1,6) 97.0817 -DE/DX = 0.0 ! ! A7 A(4,1,5) 112.4454 -DE/DX = 0.0 ! ! A8 A(4,1,6) 88.491 -DE/DX = 0.0 ! ! A9 A(1,5,8) 114.8666 -DE/DX = 0.0 ! ! A10 A(1,5,9) 114.3423 -DE/DX = 0.0 ! ! A11 A(6,5,8) 118.2145 -DE/DX = 0.0 ! ! A12 A(6,5,9) 122.6684 -DE/DX = 0.0 ! ! A13 A(8,5,9) 110.779 -DE/DX = 0.0 ! ! A14 A(1,6,7) 112.4257 -DE/DX = 0.0 ! ! A15 A(1,6,10) 124.357 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.9412 -DE/DX = 0.0 ! ! A17 A(5,6,10) 118.739 -DE/DX = 0.0 ! ! A18 A(7,6,10) 109.0069 -DE/DX = 0.0 ! ! D1 D(2,1,5,8) 54.4094 -DE/DX = 0.0 ! ! D2 D(2,1,5,9) -75.2967 -DE/DX = 0.0 ! ! D3 D(3,1,5,8) 151.6456 -DE/DX = 0.0 ! ! D4 D(3,1,5,9) 21.9395 -DE/DX = 0.0 ! ! D5 D(4,1,5,8) -50.6066 -DE/DX = 0.0 ! ! D6 D(4,1,5,9) 179.6873 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 86.9644 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -137.8894 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -155.9127 -DE/DX = 0.0 ! ! D10 D(3,1,6,10) -20.7665 -DE/DX = 0.0 ! ! D11 D(4,1,6,7) -10.0483 -DE/DX = 0.0 ! ! D12 D(4,1,6,10) 125.0979 -DE/DX = 0.0 ! ! D13 D(8,5,6,7) 5.2498 -DE/DX = 0.0 ! ! D14 D(8,5,6,10) -134.3726 -DE/DX = 0.0 ! ! D15 D(9,5,6,7) 150.5635 -DE/DX = 0.0 ! ! D16 D(9,5,6,10) 10.9411 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.708 Angstoms. Leave Link 103 at Sat Feb 6 19:54:29 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 -1.031678 0.355770 -0.176759 2 17 0 -0.725190 -1.459400 1.217994 3 17 0 -3.245996 0.112217 -0.332165 4 17 0 0.945776 0.100669 -1.231849 5 6 0 -1.133282 1.959505 0.765826 6 6 0 -0.967930 2.213069 -0.613828 7 1 0 -0.012113 2.508851 -1.011697 8 17 0 0.297838 2.291549 1.895334 9 1 0 -2.069276 2.115399 1.278243 10 17 0 -2.307721 3.122167 -1.520890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.309570 0.000000 3 Cl 2.233086 3.350737 0.000000 4 Cl 2.255796 3.350772 4.287251 0.000000 5 C 1.862996 3.472737 3.013572 3.430519 0.000000 6 C 1.909098 4.111146 3.111672 2.916582 1.412474 7 H 2.524360 4.607278 4.082109 2.601030 2.172185 8 Cl 3.131840 3.946517 4.719111 3.872861 1.853146 9 H 2.507974 3.819606 2.826805 4.410242 1.078405 10 Cl 3.329853 5.567463 3.369455 4.449521 2.821375 6 7 8 9 10 6 C 0.000000 7 H 1.076741 0.000000 8 Cl 2.811445 2.931572 0.000000 9 H 2.191446 3.103312 2.452562 0.000000 10 Cl 1.855872 2.430072 4.376008 2.984222 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): 0.7324084 0.5833181 0.4864979 Leave Link 202 at Sat Feb 6 19:54:29 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 -- -298.01777-100.72247-100.71166-100.65219-100.64840 Alpha occ. eigenvalues -- -100.61828 -35.65716 -31.01414 -31.01030 -30.99422 Alpha occ. eigenvalues -- -10.11654 -10.09940 -9.28976 -9.27911 -9.21840 Alpha occ. eigenvalues -- -9.21421 -9.18353 -7.06308 -7.05273 -7.05135 Alpha occ. eigenvalues -- -7.05083 -7.04080 -7.04053 -6.98883 -6.98392 Alpha occ. eigenvalues -- -6.98163 -6.98028 -6.97786 -6.97647 -6.95298 Alpha occ. eigenvalues -- -6.94744 -6.94625 -3.99811 -2.57474 -2.57068 Alpha occ. eigenvalues -- -2.53814 -0.78451 -0.73361 -0.65786 -0.64120 Alpha occ. eigenvalues -- -0.63731 -0.60418 -0.50099 -0.39036 -0.37764 Alpha occ. eigenvalues -- -0.31129 -0.29189 -0.25009 -0.24395 -0.23433 Alpha occ. eigenvalues -- -0.22291 -0.21682 -0.21507 -0.20609 -0.19279 Alpha occ. eigenvalues -- -0.18890 -0.18679 -0.17197 -0.16694 -0.15242 Alpha occ. eigenvalues -- -0.14348 -0.13188 -0.12556 -0.11838 Alpha virt. eigenvalues -- -0.02251 0.03766 0.10506 0.14121 0.16706 Alpha virt. eigenvalues -- 0.18290 0.19720 0.20682 0.27224 0.28326 Alpha virt. eigenvalues -- 0.33559 0.35491 0.39666 0.41160 0.43904 Alpha virt. eigenvalues -- 0.63428 0.64360 0.66113 0.66570 0.67988 Alpha virt. eigenvalues -- 0.68987 0.70424 0.72841 0.73280 0.75217 Alpha virt. eigenvalues -- 0.75391 0.79865 0.80155 0.85103 0.86328 Alpha virt. eigenvalues -- 0.87453 0.90469 0.91745 0.93928 0.94281 Alpha virt. eigenvalues -- 0.96822 1.00286 1.02634 1.06259 1.08363 Alpha virt. eigenvalues -- 1.14790 1.20356 1.35669 1.84188 1.91446 Alpha virt. eigenvalues -- 1.97170 3.17220 3.20544 3.23081 3.34348 Alpha virt. eigenvalues -- 3.35633 23.46040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.167228 0.249541 0.152062 0.160639 -0.146372 -0.097314 2 Cl 0.249541 17.258828 -0.036362 -0.031048 -0.013098 -0.000511 3 Cl 0.152062 -0.036362 17.284805 -0.001877 -0.022536 -0.019068 4 Cl 0.160639 -0.031048 -0.001877 17.294126 -0.013732 -0.018511 5 C -0.146372 -0.013098 -0.022536 -0.013732 6.525640 -0.103903 6 C -0.097314 -0.000511 -0.019068 -0.018511 -0.103903 6.417859 7 H -0.012925 -0.000009 0.000806 -0.004433 -0.029609 0.320481 8 Cl -0.060179 -0.001555 0.000958 0.001211 0.126578 -0.046632 9 H -0.031698 -0.001211 0.008232 -0.000282 0.328566 -0.027574 10 Cl -0.069020 -0.000029 -0.005880 0.002003 -0.045596 0.143610 7 8 9 10 1 Ni -0.012925 -0.060179 -0.031698 -0.069020 2 Cl -0.000009 -0.001555 -0.001211 -0.000029 3 Cl 0.000806 0.000958 0.008232 -0.005880 4 Cl -0.004433 0.001211 -0.000282 0.002003 5 C -0.029609 0.126578 0.328566 -0.045596 6 C 0.320481 -0.046632 -0.027574 0.143610 7 H 0.448813 0.004591 0.001180 -0.040262 8 Cl 0.004591 16.973290 -0.034776 0.002119 9 H 0.001180 -0.034776 0.439347 0.005204 10 Cl -0.040262 0.002119 0.005204 17.006508 Mulliken atomic charges: 1 1 Ni 0.688039 2 Cl -0.424547 3 Cl -0.361138 4 Cl -0.388095 5 C -0.605936 6 C -0.568438 7 H 0.311367 8 Cl 0.034396 9 H 0.313011 10 Cl 0.001342 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.688039 2 Cl -0.424547 3 Cl -0.361138 4 Cl -0.388095 5 C -0.292925 6 C -0.257071 7 H 0.000000 8 Cl 0.034396 9 H 0.000000 10 Cl 0.001342 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 3328.1463 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6157 Y= 1.3090 Z= 0.0898 Tot= 4.7986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.5760 YY= -106.8056 ZZ= -103.8826 XY= 1.1164 XZ= -2.0470 YZ= 6.1489 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1546 YY= 2.6158 ZZ= 5.5388 XY= 1.1164 XZ= -2.0470 YZ= 6.1489 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 354.3413 YYY= -273.4311 ZZZ= 3.5953 XYY= 113.2868 XXY= -91.5269 XXZ= 17.9075 XZZ= 98.5592 YZZ= -88.9843 YYZ= 1.1054 XYZ= -16.9091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1904.1333 YYYY= -1910.5554 ZZZZ= -891.0120 XXXY= 338.8357 XXXZ= -146.1656 YYYX= 361.0493 YYYZ= 121.1888 ZZZX= -114.7285 ZZZY= 105.2378 XXYY= -610.5547 XXZZ= -430.8171 YYZZ= -473.3927 XXYZ= 65.7920 YYXZ= -66.9437 ZZXY= 109.9866 N-N= 1.221254854597D+03 E-N=-1.166533987296D+04 KE= 3.854116974595D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:54:29 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,-1.0316781353,0.3557701536,-0.1767590 53\Cl,-0.7251900519,-1.4594000407,1.217993551\Cl,-3.2459963157,0.11221 69957,-0.3321652038\Cl,0.9457760088,0.1006692945,-1.2318487133\C,-1.13 32824475,1.9595047841,0.765826064\C,-0.9679296185,2.2130694406,-0.6138 279354\H,-0.0121134017,2.5088512477,-1.0116966126\Cl,0.2978384344,2.29 15493914,1.8953339345\H,-2.0692759373,2.115399406,1.2782428226\Cl,-2.3 077212654,3.1221669471,-1.5208895441\\Version=EM64L-GDVRevH.01\HF=-386 8.2713412\RMSD=7.651e-09\RMSF=1.948e-05\Dipole=-0.1061418,2.1586664,-0 .0135723\Quadrupole=-6.0627583,1.9447916,4.1179667,0.8300286,-1.521876 1,4.5715805\PG=C01 [X(C2H2Cl5Ni1)]\\@ The archive entry for this job was punched. THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Leave Link 9999 at Sat Feb 6 19:54:29 2010, MaxMem= 33554432 cpu: 0.1 Job cpu time: 0 days 0 hours 25 minutes 52.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:54:29 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 19:54:29 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/5.chk Charge = -1 Multiplicity = 1 Ni,0,-1.0316781353,0.3557701536,-0.176759053 Cl,0,-0.7251900519,-1.4594000407,1.217993551 Cl,0,-3.2459963157,0.1122169957,-0.3321652038 Cl,0,0.9457760088,0.1006692945,-1.2318487133 C,0,-1.1332824475,1.9595047841,0.765826064 C,0,-0.9679296185,2.2130694406,-0.6138279354 H,0,-0.0121134017,2.5088512477,-1.0116966126 Cl,0,0.2978384344,2.2915493914,1.8953339345 H,0,-2.0692759373,2.115399406,1.2782428226 Cl,0,-2.3077212654,3.1221669471,-1.5208895441 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 35 1 35 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 1.0078250 34.9688527 1.0078250 34.9688527 NucSpn= 0 3 3 3 0 0 1 3 1 3 AtZEff= -25.4800000 -14.2400000 -14.2400000 -14.2400000 -3.6000000 -3.6000000 -1.0000000 -14.2400000 -1.0000000 -14.2400000 NQMom= 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 0.0000000 0.0000000 -8.1650000 0.0000000 -8.1650000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 0.0000000 2.7928460 0.8218740 2.7928460 0.8218740 Leave Link 101 at Sat Feb 6 19:54:29 2010, MaxMem= 33554432 cpu: 0.1 (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) 2.3096 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.2331 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2558 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.863 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.9091 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4125 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.8531 calculate D2E/DX2 analytically ! ! R8 R(5,9) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0767 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.8559 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 95.0426 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 94.4306 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 112.2255 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 153.9533 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 94.3023 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 97.0817 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 112.4454 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 88.491 calculate D2E/DX2 analytically ! ! A9 A(1,5,8) 114.8666 calculate D2E/DX2 analytically ! ! A10 A(1,5,9) 114.3423 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 118.2145 calculate D2E/DX2 analytically ! ! A12 A(6,5,9) 122.6684 calculate D2E/DX2 analytically ! ! A13 A(8,5,9) 110.779 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 112.4257 calculate D2E/DX2 analytically ! ! A15 A(1,6,10) 124.357 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.9412 calculate D2E/DX2 analytically ! ! A17 A(5,6,10) 118.739 calculate D2E/DX2 analytically ! ! A18 A(7,6,10) 109.0069 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,8) 54.4094 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,9) -75.2967 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,8) 151.6456 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,9) 21.9395 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,8) -50.6066 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,9) 179.6873 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 86.9644 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -137.8894 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -155.9127 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,10) -20.7665 calculate D2E/DX2 analytically ! ! D11 D(4,1,6,7) -10.0483 calculate D2E/DX2 analytically ! ! D12 D(4,1,6,10) 125.0979 calculate D2E/DX2 analytically ! ! D13 D(8,5,6,7) 5.2498 calculate D2E/DX2 analytically ! ! D14 D(8,5,6,10) -134.3726 calculate D2E/DX2 analytically ! ! D15 D(9,5,6,7) 150.5635 calculate D2E/DX2 analytically ! ! D16 D(9,5,6,10) 10.9411 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 19:54:29 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 -1.031678 0.355770 -0.176759 2 17 0 -0.725190 -1.459400 1.217994 3 17 0 -3.245996 0.112217 -0.332165 4 17 0 0.945776 0.100669 -1.231849 5 6 0 -1.133282 1.959505 0.765826 6 6 0 -0.967930 2.213069 -0.613828 7 1 0 -0.012113 2.508851 -1.011697 8 17 0 0.297838 2.291549 1.895334 9 1 0 -2.069276 2.115399 1.278243 10 17 0 -2.307721 3.122167 -1.520890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.309570 0.000000 3 Cl 2.233086 3.350737 0.000000 4 Cl 2.255796 3.350772 4.287251 0.000000 5 C 1.862996 3.472737 3.013572 3.430519 0.000000 6 C 1.909098 4.111146 3.111672 2.916582 1.412474 7 H 2.524360 4.607278 4.082109 2.601030 2.172185 8 Cl 3.131840 3.946517 4.719111 3.872861 1.853146 9 H 2.507974 3.819606 2.826805 4.410242 1.078405 10 Cl 3.329853 5.567463 3.369455 4.449521 2.821375 6 7 8 9 10 6 C 0.000000 7 H 1.076741 0.000000 8 Cl 2.811445 2.931572 0.000000 9 H 2.191446 3.103312 2.452562 0.000000 10 Cl 1.855872 2.430072 4.376008 2.984222 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): 0.7324084 0.5833181 0.4864979 Leave Link 202 at Sat Feb 6 19:54:29 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 1221.2548545974 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 19:54:30 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= 113 113 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:54:30 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 19:54:30 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/5.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 19:54:30 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= -3868.27134117001 DIIS: error= 1.37D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.27134117001 IErMin= 1 ErrMin= 1.37D-08 ErrMax= 1.37D-08 EMaxC= 1.00D-01 BMatC= 1.16D-14 BMatP= 1.16D-14 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=4.85D-09 MaxDP=7.38D-08 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.27134117 A.U. after 1 cycles Convg = 0.4851D-08 -V/T = 2.0037 KE= 3.854116969729D+03 PE=-1.166533986809D+04 EE= 2.721696702593D+03 Leave Link 502 at Sat Feb 6 19:54:33 2010, MaxMem= 33554432 cpu: 3.2 (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 0.11152676D+02 **** Warning!!: The smallest alpha delta epsilon is 0.95868677D-01 Leave Link 801 at Sat Feb 6 19:54:34 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 19:54:34 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 19:54:34 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 19:55:09 2010, MaxMem= 33554432 cpu: 35.2 (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= 1.99D+02 6.89D+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= 1.24D+02 3.93D+00. 30 vectors produced by pass 2 Test12= 1.01D-14 3.03D-09 XBig12= 2.12D+00 2.96D-01. 30 vectors produced by pass 3 Test12= 1.01D-14 3.03D-09 XBig12= 2.04D-02 3.27D-02. 30 vectors produced by pass 4 Test12= 1.01D-14 3.03D-09 XBig12= 7.96D-05 1.50D-03. 30 vectors produced by pass 5 Test12= 1.01D-14 3.03D-09 XBig12= 1.81D-07 6.89D-05. 13 vectors produced by pass 6 Test12= 1.01D-14 3.03D-09 XBig12= 2.78D-10 3.01D-06. 3 vectors produced by pass 7 Test12= 1.01D-14 3.03D-09 XBig12= 3.85D-13 1.03D-07. 1 vectors produced by pass 8 Test12= 1.01D-14 3.03D-09 XBig12= 5.64D-16 3.89D-09. Inverted reduced A of dimension 197 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.36 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 19:55:48 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 -- -298.01777-100.72247-100.71166-100.65219-100.64840 Alpha occ. eigenvalues -- -100.61828 -35.65716 -31.01414 -31.01030 -30.99422 Alpha occ. eigenvalues -- -10.11654 -10.09940 -9.28976 -9.27911 -9.21840 Alpha occ. eigenvalues -- -9.21421 -9.18353 -7.06308 -7.05273 -7.05135 Alpha occ. eigenvalues -- -7.05083 -7.04080 -7.04053 -6.98883 -6.98392 Alpha occ. eigenvalues -- -6.98163 -6.98028 -6.97786 -6.97647 -6.95298 Alpha occ. eigenvalues -- -6.94744 -6.94625 -3.99811 -2.57474 -2.57068 Alpha occ. eigenvalues -- -2.53814 -0.78451 -0.73361 -0.65786 -0.64120 Alpha occ. eigenvalues -- -0.63731 -0.60418 -0.50099 -0.39036 -0.37764 Alpha occ. eigenvalues -- -0.31129 -0.29189 -0.25009 -0.24395 -0.23433 Alpha occ. eigenvalues -- -0.22291 -0.21682 -0.21507 -0.20609 -0.19279 Alpha occ. eigenvalues -- -0.18890 -0.18679 -0.17197 -0.16694 -0.15242 Alpha occ. eigenvalues -- -0.14348 -0.13188 -0.12556 -0.11838 Alpha virt. eigenvalues -- -0.02251 0.03766 0.10506 0.14121 0.16706 Alpha virt. eigenvalues -- 0.18290 0.19720 0.20682 0.27224 0.28326 Alpha virt. eigenvalues -- 0.33559 0.35491 0.39666 0.41160 0.43904 Alpha virt. eigenvalues -- 0.63428 0.64360 0.66113 0.66570 0.67988 Alpha virt. eigenvalues -- 0.68987 0.70424 0.72841 0.73280 0.75217 Alpha virt. eigenvalues -- 0.75391 0.79865 0.80155 0.85103 0.86328 Alpha virt. eigenvalues -- 0.87453 0.90469 0.91745 0.93928 0.94281 Alpha virt. eigenvalues -- 0.96822 1.00286 1.02634 1.06259 1.08363 Alpha virt. eigenvalues -- 1.14790 1.20356 1.35669 1.84188 1.91446 Alpha virt. eigenvalues -- 1.97170 3.17220 3.20544 3.23081 3.34348 Alpha virt. eigenvalues -- 3.35633 23.46040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.167227 0.249541 0.152062 0.160639 -0.146372 -0.097314 2 Cl 0.249541 17.258829 -0.036362 -0.031048 -0.013098 -0.000511 3 Cl 0.152062 -0.036362 17.284805 -0.001877 -0.022536 -0.019068 4 Cl 0.160639 -0.031048 -0.001877 17.294126 -0.013732 -0.018511 5 C -0.146372 -0.013098 -0.022536 -0.013732 6.525640 -0.103903 6 C -0.097314 -0.000511 -0.019068 -0.018511 -0.103903 6.417859 7 H -0.012925 -0.000009 0.000806 -0.004433 -0.029609 0.320481 8 Cl -0.060179 -0.001555 0.000958 0.001211 0.126578 -0.046632 9 H -0.031698 -0.001211 0.008232 -0.000282 0.328566 -0.027574 10 Cl -0.069020 -0.000029 -0.005880 0.002003 -0.045596 0.143610 7 8 9 10 1 Ni -0.012925 -0.060179 -0.031698 -0.069020 2 Cl -0.000009 -0.001555 -0.001211 -0.000029 3 Cl 0.000806 0.000958 0.008232 -0.005880 4 Cl -0.004433 0.001211 -0.000282 0.002003 5 C -0.029609 0.126578 0.328566 -0.045596 6 C 0.320481 -0.046632 -0.027574 0.143610 7 H 0.448813 0.004591 0.001180 -0.040262 8 Cl 0.004591 16.973290 -0.034776 0.002119 9 H 0.001180 -0.034776 0.439347 0.005204 10 Cl -0.040262 0.002119 0.005204 17.006508 Mulliken atomic charges: 1 1 Ni 0.688040 2 Cl -0.424547 3 Cl -0.361139 4 Cl -0.388095 5 C -0.605937 6 C -0.568438 7 H 0.311367 8 Cl 0.034396 9 H 0.313011 10 Cl 0.001342 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.688040 2 Cl -0.424547 3 Cl -0.361139 4 Cl -0.388095 5 C -0.292925 6 C -0.257071 7 H 0.000000 8 Cl 0.034396 9 H 0.000000 10 Cl 0.001342 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 Ni 0.558608 2 Cl -0.591374 3 Cl -0.474551 4 Cl -0.531298 5 C 0.494452 6 C 0.325019 7 H 0.039260 8 Cl -0.428257 9 H 0.030643 10 Cl -0.422503 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ni 0.558608 2 Cl -0.591374 3 Cl -0.474551 4 Cl -0.531298 5 C 0.525096 6 C 0.364279 7 H 0.000000 8 Cl -0.428257 9 H 0.000000 10 Cl -0.422503 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 3328.1463 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6157 Y= 1.3090 Z= 0.0898 Tot= 4.7986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.5760 YY= -106.8056 ZZ= -103.8826 XY= 1.1164 XZ= -2.0470 YZ= 6.1489 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1546 YY= 2.6158 ZZ= 5.5388 XY= 1.1164 XZ= -2.0470 YZ= 6.1489 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 354.3414 YYY= -273.4311 ZZZ= 3.5953 XYY= 113.2868 XXY= -91.5269 XXZ= 17.9075 XZZ= 98.5592 YZZ= -88.9843 YYZ= 1.1054 XYZ= -16.9091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1904.1334 YYYY= -1910.5555 ZZZZ= -891.0120 XXXY= 338.8357 XXXZ= -146.1656 YYYX= 361.0493 YYYZ= 121.1888 ZZZX= -114.7285 ZZZY= 105.2378 XXYY= -610.5547 XXZZ= -430.8171 YYZZ= -473.3927 XXYZ= 65.7920 YYXZ= -66.9437 ZZXY= 109.9866 N-N= 1.221254854597D+03 E-N=-1.166533985259D+04 KE= 3.854116969729D+03 Exact polarizability: 114.354 -6.549 109.467 11.172 -12.654 95.253 Approx polarizability: 191.775 -12.571 170.194 14.726 -22.398 145.562 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:55:48 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 19:55:48 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 19:55:48 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 19:56:45 2010, MaxMem= 33554432 cpu: 56.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.81595798D+00 5.14995323D-01 3.53444980D-02 Polarizability= 1.14354110D+02-6.54903091D+00 1.09467148D+02 1.11721708D+01-1.26544290D+01 9.52532875D+01 Full mass-weighted force constant matrix: Low frequencies --- -6.0428 -4.2644 -0.0083 0.0024 0.0041 8.5522 Low frequencies --- 52.6442 64.2394 115.5381 Diagonal vibrational polarizability: 17.1702387 22.8347626 21.6057907 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 -- 52.6337 64.2348 115.5380 Red. masses -- 29.8011 29.8649 33.8910 Frc consts -- 0.0486 0.0726 0.2666 IR Inten -- 0.5612 0.1381 0.6470 Atom AN X Y Z X Y Z X Y Z 1 28 0.01 0.04 0.09 0.02 0.00 -0.06 -0.06 0.05 -0.08 2 17 0.16 -0.25 -0.34 0.23 0.35 0.35 0.09 0.25 0.12 3 17 -0.04 0.16 0.46 0.05 -0.08 -0.10 -0.11 0.09 0.24 4 17 -0.10 0.03 -0.14 -0.23 -0.16 -0.48 0.15 0.35 0.20 5 6 -0.13 0.10 0.01 -0.12 -0.08 0.07 -0.09 0.00 -0.09 6 6 0.10 0.03 0.03 0.05 0.01 0.10 -0.06 0.05 -0.09 7 1 0.16 -0.03 0.15 0.11 0.04 0.25 -0.05 0.05 -0.06 8 17 -0.28 0.09 0.21 -0.25 -0.18 0.26 0.06 -0.70 -0.09 9 1 -0.19 0.16 -0.14 -0.18 -0.13 -0.03 -0.04 0.09 -0.04 10 17 0.26 -0.13 -0.36 0.19 0.09 0.00 -0.03 -0.10 -0.27 4 5 6 A A A Frequencies -- 130.1795 144.0757 153.8716 Red. masses -- 29.5349 26.4121 34.4378 Frc consts -- 0.2949 0.3230 0.4804 IR Inten -- 0.6842 3.7648 0.0630 Atom AN X Y Z X Y Z X Y Z 1 28 0.18 0.08 0.02 -0.14 0.09 0.28 -0.06 -0.04 0.04 2 17 -0.43 0.02 0.06 0.11 -0.11 -0.01 0.51 0.00 -0.05 3 17 0.19 0.24 -0.06 -0.05 -0.21 -0.34 -0.14 0.62 -0.32 4 17 0.03 0.14 -0.31 -0.32 0.24 -0.04 -0.04 -0.22 0.17 5 6 0.06 0.00 0.16 -0.01 0.15 0.21 0.00 -0.04 0.05 6 6 0.05 0.05 0.16 0.00 0.08 0.21 -0.04 -0.08 0.03 7 1 -0.01 0.26 0.17 0.04 -0.05 0.24 -0.07 -0.04 -0.02 8 17 0.08 -0.03 0.17 0.30 -0.03 -0.04 -0.02 -0.02 0.05 9 1 0.06 -0.10 0.19 0.07 0.27 0.33 0.00 -0.03 0.05 10 17 -0.20 -0.52 -0.02 0.19 -0.12 -0.20 -0.19 -0.27 0.07 7 8 9 A A A Frequencies -- 171.5599 204.2298 273.2778 Red. masses -- 23.6513 25.6389 6.2142 Frc consts -- 0.4101 0.6301 0.2734 IR Inten -- 2.8549 5.5554 8.1928 Atom AN X Y Z X Y Z X Y Z 1 28 0.03 0.29 0.04 0.15 0.01 0.26 0.03 0.02 0.00 2 17 0.01 0.16 -0.26 -0.01 -0.31 0.16 -0.01 0.09 -0.08 3 17 0.14 -0.22 0.01 0.32 0.16 -0.06 0.03 0.01 0.02 4 17 -0.07 -0.43 0.14 -0.03 -0.04 -0.10 0.03 -0.06 0.02 5 6 0.02 0.32 -0.03 -0.27 0.14 -0.13 -0.27 -0.15 0.24 6 6 0.05 0.27 -0.04 -0.20 0.08 -0.12 -0.16 0.02 0.29 7 1 0.02 0.27 -0.13 -0.19 0.04 -0.14 -0.08 0.18 0.58 8 17 0.03 -0.17 0.13 -0.17 -0.20 -0.25 -0.02 0.01 -0.18 9 1 0.02 0.42 -0.06 -0.25 0.28 -0.14 -0.23 -0.33 0.37 10 17 -0.20 -0.04 -0.05 -0.18 0.29 -0.10 0.09 -0.03 0.01 10 11 12 A A A Frequencies -- 297.3930 309.8164 333.7260 Red. masses -- 11.2269 31.6313 23.7701 Frc consts -- 0.5850 1.7889 1.5598 IR Inten -- 2.4530 12.0476 48.0007 Atom AN X Y Z X Y Z X Y Z 1 28 0.02 -0.02 -0.11 0.01 -0.03 -0.27 -0.01 0.31 -0.24 2 17 0.02 -0.11 0.09 0.01 -0.04 0.04 0.08 -0.41 0.31 3 17 -0.02 0.01 0.01 0.50 0.07 0.08 -0.16 -0.05 0.01 4 17 0.04 -0.06 0.01 -0.60 0.13 0.34 0.05 -0.05 0.00 5 6 -0.01 -0.14 0.21 0.07 -0.17 -0.03 -0.08 0.16 0.05 6 6 -0.25 0.09 0.18 0.05 -0.04 -0.02 0.15 0.27 0.12 7 1 -0.26 0.24 0.24 0.02 0.13 0.06 0.18 0.42 0.31 8 17 0.18 0.06 0.19 -0.02 0.02 -0.01 -0.07 -0.01 -0.13 9 1 0.07 -0.45 0.45 0.06 -0.31 -0.02 -0.12 0.12 -0.01 10 17 -0.15 0.17 -0.27 0.05 -0.05 0.03 0.09 -0.14 0.13 13 14 15 A A A Frequencies -- 398.1301 535.0643 582.0188 Red. masses -- 25.7839 7.2173 5.4869 Frc consts -- 2.4080 1.2174 1.0951 IR Inten -- 52.7689 1.6357 9.8943 Atom AN X Y Z X Y Z X Y Z 1 28 0.48 -0.04 0.03 -0.05 -0.15 0.01 -0.04 0.10 0.06 2 17 -0.03 0.04 -0.04 0.00 0.02 0.00 0.00 -0.01 0.00 3 17 -0.44 -0.04 -0.04 0.02 0.00 0.00 0.01 0.00 0.00 4 17 -0.29 0.04 0.13 0.01 0.00 0.00 0.01 -0.01 -0.01 5 6 0.06 -0.11 -0.08 0.05 0.06 -0.05 0.30 -0.44 -0.01 6 6 0.09 0.14 -0.02 0.29 0.54 0.18 0.11 0.02 -0.02 7 1 0.06 0.42 0.09 0.31 0.60 0.27 0.05 0.16 -0.06 8 17 -0.05 -0.03 -0.05 -0.02 0.00 -0.04 -0.07 0.00 -0.05 9 1 0.00 -0.45 -0.11 -0.01 -0.06 -0.14 0.25 -0.76 0.00 10 17 -0.04 0.04 -0.02 -0.05 0.00 -0.02 -0.03 0.02 -0.04 16 17 18 A A A Frequencies -- 686.3295 714.2565 964.6553 Red. masses -- 10.0451 5.2539 1.2912 Frc consts -- 2.7878 1.5792 0.7080 IR Inten -- 145.7840 47.7798 49.6758 Atom AN X Y Z X Y Z X Y Z 1 28 0.01 -0.03 -0.04 -0.01 0.02 0.00 0.01 0.00 -0.01 2 17 0.00 0.00 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 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.40 0.34 0.41 -0.29 -0.14 0.01 0.00 -0.12 0.03 6 6 0.22 -0.32 0.27 0.42 -0.22 0.00 -0.01 0.07 0.07 7 1 0.09 -0.21 0.04 0.42 0.25 0.35 0.02 -0.55 -0.31 8 17 -0.14 -0.03 -0.10 0.06 0.02 0.01 -0.01 0.00 0.00 9 1 0.30 0.28 0.24 -0.33 0.36 -0.22 0.09 0.75 -0.08 10 17 -0.09 0.06 -0.07 -0.09 0.04 -0.03 -0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 1024.8385 1216.4520 1248.0130 Red. masses -- 1.1249 1.2284 1.6211 Frc consts -- 0.6961 1.0710 1.4876 IR Inten -- 7.0139 14.0257 6.9776 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 0.01 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 -0.04 0.01 -0.05 0.00 0.03 0.05 0.01 -0.19 6 6 -0.05 -0.02 -0.05 0.04 0.04 -0.11 -0.06 -0.04 0.11 7 1 -0.14 0.70 0.26 0.23 -0.21 0.10 0.33 -0.32 0.83 8 17 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.20 0.60 0.08 0.40 -0.02 0.84 0.19 0.10 0.00 10 17 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1363.1119 3278.7066 3291.7920 Red. masses -- 1.9106 1.0910 1.0881 Frc consts -- 2.0917 6.9100 6.9466 IR Inten -- 19.7150 3.2723 5.0707 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 0.04 -0.01 0.19 0.07 -0.01 -0.04 -0.01 0.00 0.00 6 6 -0.05 0.07 -0.19 -0.01 -0.01 0.01 -0.07 -0.02 0.03 7 1 0.42 -0.28 0.58 0.15 0.05 -0.06 0.86 0.28 -0.38 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.34 0.03 -0.46 -0.84 0.15 0.48 0.15 -0.02 -0.09 10 17 -0.01 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 17 and mass 34.96885 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 -- 2464.118653093.922723709.65861 X -0.48254 0.73232 -0.48048 Y 0.77755 0.61070 0.14991 Z -0.40321 0.30126 0.86410 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03515 0.02799 0.02335 Rotational constants (GHZ): 0.73241 0.58332 0.48650 Zero-point vibrational energy 104995.7 (Joules/Mol) 25.09457 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.73 92.42 166.23 187.30 207.29 (Kelvin) 221.39 246.84 293.84 393.19 427.88 445.76 480.16 572.82 769.84 837.39 987.47 1027.65 1387.92 1474.51 1750.20 1795.61 1961.21 4717.32 4736.15 Zero-point correction= 0.039991 (Hartree/Particle) Thermal correction to Energy= 0.050979 Thermal correction to Enthalpy= 0.051923 Thermal correction to Gibbs Free Energy= 0.000682 Sum of electronic and zero-point Energies= -3868.231350 Sum of electronic and thermal Energies= -3868.220363 Sum of electronic and thermal Enthalpies= -3868.219418 Sum of electronic and thermal Free Energies= -3868.270660 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.990 34.585 107.846 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.552 Rotational 0.889 2.981 31.714 Vibrational 30.212 28.624 33.579 Vibration 1 0.596 1.977 4.716 Vibration 2 0.597 1.971 4.323 Vibration 3 0.608 1.937 3.174 Vibration 4 0.612 1.923 2.943 Vibration 5 0.616 1.909 2.749 Vibration 6 0.619 1.898 2.624 Vibration 7 0.626 1.877 2.418 Vibration 8 0.640 1.834 2.095 Vibration 9 0.676 1.723 1.575 Vibration 10 0.691 1.679 1.432 Vibration 11 0.699 1.655 1.363 Vibration 12 0.715 1.608 1.242 Vibration 13 0.764 1.474 0.970 Vibration 14 0.890 1.172 0.576 Vibration 15 0.939 1.070 0.482 Q Log10(Q) Ln(Q) Total Bot 0.485824D+00 -0.313521 -0.721908 Total V=0 0.120476D+19 18.080902 41.632816 Vib (Bot) 0.155952D-14 -14.807009 -34.094399 Vib (Bot) 1 0.392655D+01 0.594011 1.367761 Vib (Bot) 2 0.321318D+01 0.506934 1.167260 Vib (Bot) 3 0.177054D+01 0.248106 0.571286 Vib (Bot) 4 0.156596D+01 0.194781 0.448501 Vib (Bot) 5 0.140974D+01 0.149139 0.343405 Vib (Bot) 6 0.131629D+01 0.119352 0.274818 Vib (Bot) 7 0.117407D+01 0.069693 0.160475 Vib (Bot) 8 0.974735D+00 -0.011113 -0.025589 Vib (Bot) 9 0.706011D+00 -0.151189 -0.348125 Vib (Bot) 10 0.640415D+00 -0.193539 -0.445639 Vib (Bot) 11 0.610404D+00 -0.214383 -0.493635 Vib (Bot) 12 0.558592D+00 -0.252906 -0.582337 Vib (Bot) 13 0.448296D+00 -0.348436 -0.802302 Vib (Bot) 14 0.297485D+00 -0.526535 -1.212392 Vib (Bot) 15 0.261287D+00 -0.582882 -1.342136 Vib (V=0) 0.386735D+04 3.587414 8.260325 Vib (V=0) 1 0.445826D+01 0.649165 1.494758 Vib (V=0) 2 0.375184D+01 0.574245 1.322248 Vib (V=0) 3 0.233979D+01 0.369177 0.850060 Vib (V=0) 4 0.214385D+01 0.331194 0.762603 Vib (V=0) 5 0.199578D+01 0.300113 0.691036 Vib (V=0) 6 0.190806D+01 0.280591 0.646085 Vib (V=0) 7 0.177610D+01 0.249468 0.574421 Vib (V=0) 8 0.159549D+01 0.202895 0.467184 Vib (V=0) 9 0.136513D+01 0.135174 0.311250 Vib (V=0) 10 0.131248D+01 0.118094 0.271922 Vib (V=0) 11 0.128905D+01 0.110268 0.253902 Vib (V=0) 12 0.124968D+01 0.096800 0.222890 Vib (V=0) 13 0.117154D+01 0.068758 0.158321 Vib (V=0) 14 0.108181D+01 0.034149 0.078631 Vib (V=0) 15 0.106416D+01 0.027005 0.062181 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.163640D+09 8.213890 18.913180 Rotational 0.190370D+07 6.279599 14.459311 Initial opt and freq check IR Spectrum 33 1 1 1 1 22 3 2 2 0 9 76 5 5 3 3322211111 97 6 4 1 2 6 18 8 3 9 319707543165 29 3 8 6 5 5 46 2 5 8 407342440643 XX X X X X X XX X X X XXXXXXXXXXXX X X X XX X XX X X XX X X X XX X X X XX X X X XX X X X XX 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 0.000002782 -0.000023622 0.000019765 2 17 0.000013705 -0.000001801 0.000002258 3 17 -0.000007287 0.000019426 0.000005365 4 17 -0.000000827 -0.000006134 -0.000003966 5 6 0.000057575 0.000018559 0.000009333 6 6 -0.000015147 -0.000023695 0.000040100 7 1 -0.000007440 0.000014260 -0.000003407 8 17 -0.000029576 0.000004220 -0.000030194 9 1 -0.000013261 -0.000017114 -0.000021020 10 17 -0.000000524 0.000015902 -0.000018234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057575 RMS 0.000019478 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.234600D+00 2 -0.667762D-02 0.287293D+00 3 -0.179574D-01 0.153679D-01 0.143502D+00 4 -0.155371D-01 0.749895D-02 -0.571386D-02 0.163692D-01 5 0.617821D-02 -0.487910D-01 0.300215D-01 -0.853183D-02 0.580274D-01 6 -0.691245D-02 0.267692D-01 -0.314760D-01 0.556540D-02 -0.403281D-01 7 -0.971443D-01 -0.133388D-01 -0.750400D-02 -0.312939D-02 0.370836D-02 8 -0.566299D-02 -0.156089D-01 0.477279D-03 0.594421D-02 -0.237957D-03 9 -0.688386D-02 -0.912934D-03 -0.150463D-01 -0.480854D-02 0.231129D-02 10 -0.720107D-01 0.108842D-01 0.255629D-01 0.772800D-03 -0.277177D-02 11 0.592434D-02 -0.165217D-01 -0.185511D-02 -0.505364D-02 0.609193D-03 12 0.300449D-01 -0.413962D-02 -0.287437D-01 0.477129D-02 0.359992D-02 13 -0.115286D-01 0.115355D-01 0.151911D-01 -0.686983D-03 0.793727D-03 14 0.249159D-02 -0.872963D-01 -0.423436D-01 0.231596D-03 -0.351914D-02 15 0.573171D-02 -0.787263D-01 -0.354349D-01 -0.100657D-02 0.229794D-02 16 -0.234796D-01 -0.990005D-02 0.152285D-02 0.163734D-02 -0.659359D-03 17 -0.280767D-02 -0.892620D-01 -0.395372D-03 0.277958D-03 -0.292919D-02 18 0.369064D-02 0.475407D-01 -0.254076D-01 0.326446D-03 0.237654D-02 19 -0.203188D-02 0.316059D-02 0.964879D-03 -0.399442D-04 0.713974D-05 20 -0.143777D-01 -0.122425D-01 0.100662D-01 0.744247D-03 -0.529544D-03 21 -0.279189D-02 -0.210851D-02 0.390412D-02 0.268903D-03 -0.320227D-03 22 -0.681553D-02 -0.897426D-03 -0.847777D-02 0.733158D-03 -0.733363D-03 23 -0.773006D-02 -0.395524D-02 -0.826333D-02 -0.866879D-03 -0.140198D-02 24 -0.555855D-02 -0.222540D-02 -0.830222D-02 0.551412D-03 -0.357105D-03 25 -0.107317D-02 -0.197354D-02 -0.278272D-03 0.970411D-04 0.247630D-03 26 0.119635D-01 -0.855741D-02 -0.121995D-01 -0.129796D-03 0.893779D-03 27 0.209612D-02 -0.307633D-02 -0.854807D-03 0.185788D-03 -0.127748D-03 28 -0.497915D-02 -0.291848D-03 -0.331046D-02 -0.216195D-03 0.176126D-02 29 0.106984D-01 -0.505791D-02 0.912403D-02 -0.114820D-03 -0.212162D-02 30 -0.145926D-02 0.151127D-02 -0.214049D-02 -0.140278D-03 0.525949D-03 6 7 8 9 10 6 0.358304D-01 7 -0.369925D-02 0.109397D+00 8 0.160624D-02 0.137159D-01 0.227905D-01 9 0.162653D-03 0.997944D-02 -0.282137D-02 0.115658D-01 10 0.394928D-02 -0.603127D-02 -0.326699D-04 0.256501D-02 0.826836D-01 11 0.448730D-02 0.473910D-03 0.872415D-03 0.509896D-03 -0.167107D-01 12 -0.419498D-02 0.348765D-02 0.116822D-02 0.312125D-02 -0.385271D-01 13 -0.158308D-02 -0.394023D-04 -0.289600D-02 -0.250439D-02 -0.459514D-03 14 0.225856D-02 -0.101143D-02 -0.705037D-03 -0.222942D-02 0.318658D-02 15 -0.522982D-02 -0.220288D-02 -0.460322D-02 -0.184695D-03 0.154223D-02 16 0.212751D-02 -0.461078D-02 -0.464369D-02 0.107011D-02 -0.488037D-02 17 0.579715D-02 0.274320D-03 -0.995387D-03 0.203345D-02 0.296684D-02 18 0.355723D-02 0.199333D-03 0.286230D-02 -0.469397D-03 0.331528D-02 19 0.826641D-04 0.298137D-03 -0.121576D-03 0.248204D-03 -0.171570D-02 20 -0.301678D-03 -0.259076D-03 -0.469754D-03 0.682188D-04 0.211737D-02 21 -0.985232D-04 0.203189D-03 -0.421510D-03 0.161149D-03 0.401503D-03 22 0.154419D-02 0.454973D-03 0.919019D-04 -0.478989D-03 0.175130D-02 23 -0.682902D-03 0.302130D-03 -0.274976D-03 0.364149D-04 0.487826D-03 24 0.198734D-02 -0.155963D-03 0.551967D-03 -0.131514D-03 0.101623D-02 25 -0.980180D-05 -0.925696D-03 -0.205842D-02 -0.156491D-02 -0.175882D-03 26 -0.560990D-04 -0.264239D-02 -0.109605D-02 -0.579392D-03 -0.473694D-03 27 -0.774604D-04 -0.685959D-03 -0.247579D-05 0.760394D-04 0.379617D-03 28 -0.106446D-02 0.173090D-02 -0.433663D-02 0.237793D-02 0.657199D-04 29 0.450281D-03 -0.122292D-02 -0.427491D-02 0.158385D-02 0.346002D-03 30 -0.460778D-03 0.378434D-03 0.118257D-02 0.745054D-03 -0.204982D-03 11 12 13 14 15 11 0.251398D-01 12 0.289612D-02 0.292529D-01 13 0.260919D-03 -0.222129D-02 0.456468D+00 14 0.124291D-02 -0.202827D-02 -0.447058D-01 0.185798D+00 15 -0.120405D-02 0.775407D-03 -0.153291D+00 0.259346D-01 0.539045D+00 16 0.896330D-02 0.756479D-03 -0.761190D-01 -0.670109D-02 0.446364D-01 17 -0.873588D-02 0.146332D-02 -0.779281D-02 -0.389693D-01 0.935744D-01 18 -0.326086D-02 0.182273D-02 0.440880D-01 0.197303D-01 -0.303314D+00 19 0.420097D-02 -0.639285D-04 0.266555D-02 -0.831948D-03 -0.308627D-02 20 -0.170184D-02 -0.162669D-02 0.218730D-02 0.347547D-02 -0.805414D-02 21 -0.819902D-03 -0.589772D-03 0.292163D-01 0.648258D-02 -0.123316D-01 22 0.100959D-02 0.101942D-02 -0.853192D-01 -0.508330D-02 -0.295031D-01 23 -0.837517D-03 -0.106272D-02 -0.188181D-01 -0.190988D-01 -0.862973D-02 24 -0.850713D-03 -0.195782D-02 -0.404140D-01 -0.295026D-02 -0.515157D-01 25 -0.589898D-04 0.803568D-04 -0.279580D+00 0.451894D-01 0.141032D+00 26 0.286504D-03 0.610271D-03 0.558618D-01 -0.386874D-01 -0.232561D-01 27 0.181419D-03 0.490842D-04 0.134207D+00 -0.202222D-01 -0.119669D+00 28 0.990290D-03 0.652141D-03 -0.540064D-02 0.723444D-02 -0.385252D-02 29 -0.353884D-03 -0.880552D-03 0.357337D-02 -0.223985D-02 0.266662D-02 30 -0.841022D-04 0.464920D-03 -0.226883D-01 0.153677D-01 -0.121403D-01 16 17 18 19 20 16 0.484519D+00 17 0.774000D-01 0.221903D+00 18 -0.126967D+00 -0.147808D+00 0.479297D+00 19 -0.293677D+00 -0.881634D-01 0.113148D+00 0.307815D+00 20 -0.921774D-01 -0.533039D-01 0.413155D-01 0.802195D-01 0.659571D-01 21 0.101446D+00 0.370078D-01 -0.886137D-01 -0.108887D+00 -0.458538D-01 22 -0.616168D-02 -0.628446D-02 -0.845139D-02 0.792200D-03 0.155692D-02 23 0.589047D-02 0.377381D-02 0.315399D-02 0.456244D-03 -0.977984D-03 24 -0.230659D-01 -0.796502D-02 -0.173422D-01 -0.517996D-03 0.172765D-02 25 0.255727D-02 0.111153D-02 -0.220923D-02 0.359658D-03 0.543624D-03 26 -0.123270D-01 0.296721D-02 0.971572D-02 -0.154239D-03 0.238110D-02 27 0.252636D-01 -0.135116D-02 -0.729884D-02 -0.109641D-02 -0.102088D-02 28 -0.797847D-01 0.230177D-01 -0.271403D-01 -0.144658D-01 0.194452D-01 29 0.341549D-01 -0.344482D-01 0.243737D-01 0.122666D-02 -0.258812D-02 30 -0.267899D-01 0.176433D-01 -0.422309D-01 -0.792569D-03 0.367963D-02 21 22 23 24 25 21 0.100411D+00 22 0.104482D-02 0.108616D+00 23 -0.928602D-03 0.191976D-01 0.199028D-01 24 0.116383D-02 0.675334D-01 0.152078D-01 0.792626D-01 25 -0.700338D-03 -0.151552D-01 0.214326D-03 0.137067D-04 0.293283D+00 26 0.330410D-02 -0.777248D-02 0.260955D-02 -0.154151D-02 -0.429257D-01 27 -0.347651D-02 -0.243475D-01 -0.633648D-03 -0.150189D-02 -0.136063D+00 28 -0.202016D-01 0.110421D-02 0.866459D-03 0.597649D-03 0.613218D-03 29 0.365801D-02 -0.108494D-02 0.260345D-03 -0.159743D-02 -0.289814D-03 30 -0.530338D-03 0.116923D-03 0.180271D-02 -0.166246D-02 -0.300244D-03 26 27 28 29 30 26 0.395159D-01 27 0.261278D-01 0.132137D+00 28 -0.140003D-02 0.614959D-04 0.101332D+00 29 -0.313143D-03 0.125259D-03 -0.472868D-01 0.511373D-01 30 -0.212522D-02 0.616379D-03 0.518801D-01 -0.395038D-01 0.573389D-01 Leave Link 716 at Sat Feb 6 19:56:45 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040520 RMS 0.000014684 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 --- 0.00493 0.01825 0.02087 0.02442 0.02932 Eigenvalues --- 0.03677 0.04253 0.04901 0.05852 0.06411 Eigenvalues --- 0.08500 0.09734 0.10103 0.11231 0.11570 Eigenvalues --- 0.12680 0.15607 0.16347 0.17542 0.19336 Eigenvalues --- 0.20196 0.35853 0.37890 0.382281000.00000 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= 59.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057326 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36445 0.00000 0.00000 -0.00003 -0.00003 4.36442 R2 4.21992 0.00000 0.00000 0.00012 0.00012 4.22005 R3 4.26284 0.00000 0.00000 0.00002 0.00002 4.26286 R4 3.52055 -0.00001 0.00000 0.00010 0.00010 3.52066 R5 3.60767 0.00002 0.00000 0.00004 0.00004 3.60771 R6 2.66919 -0.00003 0.00000 -0.00009 -0.00009 2.66910 R7 3.50194 -0.00004 0.00000 -0.00034 -0.00034 3.50159 R8 2.03789 0.00000 0.00000 0.00000 0.00000 2.03789 R9 2.03475 0.00000 0.00000 0.00000 0.00000 2.03474 R10 3.50709 0.00002 0.00000 0.00012 0.00012 3.50721 A1 1.65881 0.00002 0.00000 0.00027 0.00027 1.65907 A2 1.64812 -0.00001 0.00000 -0.00014 -0.00014 1.64798 A3 1.95871 0.00001 0.00000 0.00029 0.00029 1.95900 A4 2.68699 0.00000 0.00000 0.00011 0.00011 2.68710 A5 1.64589 -0.00003 0.00000 -0.00054 -0.00054 1.64534 A6 1.69440 -0.00003 0.00000 -0.00020 -0.00020 1.69420 A7 1.96254 0.00001 0.00000 0.00026 0.00026 1.96281 A8 1.54446 0.00001 0.00000 -0.00005 -0.00005 1.54441 A9 2.00480 0.00001 0.00000 0.00020 0.00020 2.00500 A10 1.99565 -0.00003 0.00000 -0.00047 -0.00047 1.99518 A11 2.06323 0.00000 0.00000 0.00001 0.00001 2.06324 A12 2.14097 -0.00001 0.00000 -0.00018 -0.00018 2.14079 A13 1.93346 0.00001 0.00000 0.00028 0.00028 1.93374 A14 1.96220 0.00002 0.00000 0.00011 0.00011 1.96231 A15 2.17044 0.00000 0.00000 0.00012 0.00012 2.17056 A16 2.11082 0.00001 0.00000 -0.00007 -0.00007 2.11075 A17 2.07239 0.00000 0.00000 0.00022 0.00022 2.07261 A18 1.90253 -0.00002 0.00000 -0.00027 -0.00027 1.90226 D1 0.94962 0.00000 0.00000 -0.00034 -0.00034 0.94928 D2 -1.31418 -0.00001 0.00000 -0.00049 -0.00049 -1.31467 D3 2.64672 0.00001 0.00000 -0.00024 -0.00024 2.64647 D4 0.38292 0.00001 0.00000 -0.00039 -0.00039 0.38252 D5 -0.88325 0.00000 0.00000 -0.00047 -0.00047 -0.88372 D6 3.13614 -0.00001 0.00000 -0.00062 -0.00062 3.13552 D7 1.51782 0.00000 0.00000 -0.00104 -0.00104 1.51678 D8 -2.40662 0.00000 0.00000 -0.00121 -0.00121 -2.40783 D9 -2.72119 -0.00001 0.00000 -0.00069 -0.00069 -2.72188 D10 -0.36244 -0.00002 0.00000 -0.00086 -0.00086 -0.36330 D11 -0.17538 0.00000 0.00000 -0.00063 -0.00063 -0.17600 D12 2.18337 -0.00001 0.00000 -0.00080 -0.00080 2.18257 D13 0.09163 0.00000 0.00000 0.00006 0.00006 0.09168 D14 -2.34524 0.00002 0.00000 0.00034 0.00034 -2.34490 D15 2.62783 0.00000 0.00000 0.00036 0.00036 2.62819 D16 0.19096 0.00002 0.00000 0.00065 0.00065 0.19160 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001718 0.001800 YES RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-6.891511D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3096 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2331 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2558 -DE/DX = 0.0 ! ! R4 R(1,5) 1.863 -DE/DX = 0.0 ! ! R5 R(1,6) 1.9091 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4125 -DE/DX = 0.0 ! ! R7 R(5,8) 1.8531 -DE/DX = 0.0 ! ! R8 R(5,9) 1.0784 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0767 -DE/DX = 0.0 ! ! R10 R(6,10) 1.8559 -DE/DX = 0.0 ! ! A1 A(2,1,3) 95.0426 -DE/DX = 0.0 ! ! A2 A(2,1,4) 94.4306 -DE/DX = 0.0 ! ! A3 A(2,1,5) 112.2255 -DE/DX = 0.0 ! ! A4 A(2,1,6) 153.9533 -DE/DX = 0.0 ! ! A5 A(3,1,5) 94.3023 -DE/DX = 0.0 ! ! A6 A(3,1,6) 97.0817 -DE/DX = 0.0 ! ! A7 A(4,1,5) 112.4454 -DE/DX = 0.0 ! ! A8 A(4,1,6) 88.491 -DE/DX = 0.0 ! ! A9 A(1,5,8) 114.8666 -DE/DX = 0.0 ! ! A10 A(1,5,9) 114.3423 -DE/DX = 0.0 ! ! A11 A(6,5,8) 118.2145 -DE/DX = 0.0 ! ! A12 A(6,5,9) 122.6684 -DE/DX = 0.0 ! ! A13 A(8,5,9) 110.779 -DE/DX = 0.0 ! ! A14 A(1,6,7) 112.4257 -DE/DX = 0.0 ! ! A15 A(1,6,10) 124.357 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.9412 -DE/DX = 0.0 ! ! A17 A(5,6,10) 118.739 -DE/DX = 0.0 ! ! A18 A(7,6,10) 109.0069 -DE/DX = 0.0 ! ! D1 D(2,1,5,8) 54.4094 -DE/DX = 0.0 ! ! D2 D(2,1,5,9) -75.2967 -DE/DX = 0.0 ! ! D3 D(3,1,5,8) 151.6456 -DE/DX = 0.0 ! ! D4 D(3,1,5,9) 21.9395 -DE/DX = 0.0 ! ! D5 D(4,1,5,8) -50.6066 -DE/DX = 0.0 ! ! D6 D(4,1,5,9) 179.6873 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 86.9644 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -137.8894 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -155.9127 -DE/DX = 0.0 ! ! D10 D(3,1,6,10) -20.7665 -DE/DX = 0.0 ! ! D11 D(4,1,6,7) -10.0483 -DE/DX = 0.0 ! ! D12 D(4,1,6,10) 125.0979 -DE/DX = 0.0 ! ! D13 D(8,5,6,7) 5.2498 -DE/DX = 0.0 ! ! D14 D(8,5,6,10) -134.3726 -DE/DX = 0.0 ! ! D15 D(9,5,6,7) 150.5635 -DE/DX = 0.0 ! ! D16 D(9,5,6,10) 10.9411 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:56:45 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,-1.0316781353,0.3557701536,-0.176 759053\Cl,-0.7251900519,-1.4594000407,1.217993551\Cl,-3.2459963157,0.1 122169957,-0.3321652038\Cl,0.9457760088,0.1006692945,-1.2318487133\C,- 1.1332824475,1.9595047841,0.765826064\C,-0.9679296185,2.2130694406,-0. 6138279354\H,-0.0121134017,2.5088512477,-1.0116966126\Cl,0.2978384344, 2.2915493914,1.8953339345\H,-2.0692759373,2.115399406,1.2782428226\Cl, 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CHARLIE BROWN..'I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T...' LUCY..'OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT....' CHARLIE BROWN..'I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******' LUCY..'I'LL BET YOU TEN-TO-ONE YOU'RE WRONG.......' SCHULZ Job cpu time: 0 days 0 hours 2 minutes 15.2 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:56:45 2010.