Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000456 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-7.798798D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3076 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2497 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2496 -DE/DX = 0.0 ! ! R4 R(1,5) 1.8557 -DE/DX = 0.0 ! ! R5 R(1,6) 1.9217 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4154 -DE/DX = 0.0 ! ! R7 R(5,9) 1.8442 -DE/DX = 0.0 ! ! R8 R(5,10) 1.8443 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0812 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0812 -DE/DX = 0.0 ! ! A1 A(2,1,3) 96.7348 -DE/DX = 0.0 ! ! A2 A(2,1,4) 96.7201 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.4556 -DE/DX = 0.0 ! ! A4 A(2,1,6) 154.4236 -DE/DX = 0.0 ! ! A5 A(3,1,5) 105.7241 -DE/DX = 0.0 ! ! A6 A(3,1,6) 92.1743 -DE/DX = 0.0 ! ! A7 A(4,1,5) 105.6893 -DE/DX = 0.0 ! ! A8 A(4,1,6) 92.1735 -DE/DX = 0.0 ! ! A9 A(1,5,9) 115.9044 -DE/DX = 0.0 ! ! A10 A(1,5,10) 115.8799 -DE/DX = 0.0 ! ! A11 A(6,5,9) 120.0734 -DE/DX = 0.0 ! ! A12 A(6,5,10) 120.0599 -DE/DX = 0.0 ! ! A13 A(9,5,10) 109.5489 -DE/DX = 0.0 ! ! A14 A(1,6,7) 113.0991 -DE/DX = 0.0 ! ! A15 A(1,6,8) 113.1152 -DE/DX = 0.0 ! ! A16 A(5,6,7) 117.8336 -DE/DX = 0.0 ! ! A17 A(5,6,8) 117.8429 -DE/DX = 0.0 ! ! A18 A(7,6,8) 117.9179 -DE/DX = 0.0 ! ! D1 D(2,1,5,9) 65.2331 -DE/DX = 0.0 ! ! D2 D(2,1,5,10) -65.2383 -DE/DX = 0.0 ! ! D3 D(3,1,5,9) 168.8275 -DE/DX = 0.0 ! ! D4 D(3,1,5,10) 38.3561 -DE/DX = 0.0 ! ! D5 D(4,1,5,9) -38.329 -DE/DX = 0.0 ! ! D6 D(4,1,5,10) -168.8004 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 111.3288 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -111.3213 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -138.1124 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.7625 -DE/DX = 0.0 ! ! D11 D(4,1,6,7) 0.8078 -DE/DX = 0.0 ! ! D12 D(4,1,6,8) 138.1577 -DE/DX = 0.0 ! ! D13 D(9,5,6,7) 4.9856 -DE/DX = 0.0 ! ! D14 D(9,5,6,8) -146.3762 -DE/DX = 0.0 ! ! D15 D(10,5,6,7) 146.4184 -DE/DX = 0.0 ! ! D16 D(10,5,6,8) -4.9435 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.239 Angstoms. Leave Link 103 at Sat Feb 6 19:42:03 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 -1.017511 0.393972 -0.176837 2 17 0 -1.006643 -1.419979 1.249566 3 17 0 -3.127254 0.137021 -0.914343 4 17 0 1.082887 0.140137 -0.941529 5 6 0 -1.011865 1.978481 0.788963 6 6 0 -1.021592 2.269374 -0.596165 7 1 0 -0.098439 2.605014 -1.048011 8 1 0 -1.951147 2.604093 -1.035343 9 17 0 0.501134 2.305639 1.791363 10 17 0 -2.511865 2.303215 1.811684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.307632 0.000000 3 Cl 2.249657 3.406428 0.000000 4 Cl 2.249635 3.406024 4.210230 0.000000 5 C 1.855659 3.429536 3.281326 3.280563 0.000000 6 C 1.921714 4.125322 3.013633 3.013596 1.415377 7 H 2.548008 4.722740 3.909294 2.735414 2.145078 8 H 2.548204 4.722929 2.735747 3.909635 2.145165 9 Cl 3.136011 4.055511 5.018860 3.535044 1.844182 10 Cl 3.135685 4.055101 3.535863 5.018100 1.844292 6 7 8 9 10 6 C 0.000000 7 H 1.081216 0.000000 8 H 1.081197 1.852751 0.000000 9 Cl 2.832014 2.917389 3.754068 0.000000 10 Cl 2.831925 3.754139 2.917275 3.013069 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): 0.7276724 0.6805646 0.5110726 Leave Link 202 at Sat Feb 6 19:42:03 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 -- -298.01551-100.72480-100.72479-100.64597-100.64585 Alpha occ. eigenvalues -- -100.61419 -35.65495 -31.01255 -31.00781 -30.99160 Alpha occ. eigenvalues -- -10.16619 -10.04609 -9.29199 -9.29196 -9.21211 Alpha occ. eigenvalues -- -9.21161 -9.17934 -7.06583 -7.06571 -7.05330 Alpha occ. eigenvalues -- -7.05313 -7.05304 -7.05287 -6.98179 -6.98177 Alpha occ. eigenvalues -- -6.97536 -6.97515 -6.97423 -6.97404 -6.94853 Alpha occ. eigenvalues -- -6.94329 -6.94205 -3.99585 -2.57305 -2.56812 Alpha occ. eigenvalues -- -2.53540 -0.80070 -0.71742 -0.67526 -0.63693 Alpha occ. eigenvalues -- -0.63403 -0.60011 -0.47636 -0.39263 -0.37614 Alpha occ. eigenvalues -- -0.31680 -0.29854 -0.24443 -0.24053 -0.23498 Alpha occ. eigenvalues -- -0.21843 -0.21584 -0.21312 -0.20221 -0.19570 Alpha occ. eigenvalues -- -0.19147 -0.18307 -0.17535 -0.16108 -0.14826 Alpha occ. eigenvalues -- -0.13956 -0.12802 -0.12151 -0.11555 Alpha virt. eigenvalues -- -0.02442 0.04707 0.10249 0.11239 0.16524 Alpha virt. eigenvalues -- 0.19619 0.20733 0.20917 0.27030 0.32774 Alpha virt. eigenvalues -- 0.32848 0.35457 0.38742 0.39398 0.43928 Alpha virt. eigenvalues -- 0.61105 0.63458 0.65109 0.66753 0.67319 Alpha virt. eigenvalues -- 0.69357 0.70121 0.73445 0.73626 0.76738 Alpha virt. eigenvalues -- 0.78887 0.80233 0.84238 0.84818 0.85111 Alpha virt. eigenvalues -- 0.89169 0.92251 0.92699 0.93877 0.95500 Alpha virt. eigenvalues -- 0.97254 1.00314 1.03282 1.06467 1.08114 Alpha virt. eigenvalues -- 1.15011 1.20981 1.37684 1.84949 1.93146 Alpha virt. eigenvalues -- 1.98421 3.17074 3.22207 3.22307 3.34530 Alpha virt. eigenvalues -- 3.36309 23.51338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.136925 0.257461 0.157725 0.157660 -0.179749 -0.043735 2 Cl 0.257461 17.246102 -0.029852 -0.029890 -0.013381 0.000244 3 Cl 0.157725 -0.029852 17.304704 -0.003651 -0.014592 -0.022356 4 Cl 0.157660 -0.029890 -0.003651 17.304769 -0.014606 -0.022367 5 C -0.179749 -0.013381 -0.014592 -0.014606 6.771271 -0.087711 6 C -0.043735 0.000244 -0.022356 -0.022367 -0.087711 6.175472 7 H -0.025037 -0.000054 0.001464 -0.000442 -0.023129 0.322146 8 H -0.025010 -0.000054 -0.000457 0.001465 -0.023129 0.322180 9 Cl -0.067557 -0.001251 0.000002 -0.000484 0.133420 -0.048942 10 Cl -0.067536 -0.001254 -0.000477 0.000003 0.133410 -0.048952 7 8 9 10 1 Ni -0.025037 -0.025010 -0.067557 -0.067536 2 Cl -0.000054 -0.000054 -0.001251 -0.001254 3 Cl 0.001464 -0.000457 0.000002 -0.000477 4 Cl -0.000442 0.001465 -0.000484 0.000003 5 C -0.023129 -0.023129 0.133420 0.133410 6 C 0.322146 0.322180 -0.048942 -0.048952 7 H 0.465965 -0.023303 0.003366 0.001532 8 H -0.023303 0.465941 0.001531 0.003364 9 Cl 0.003366 0.001531 16.953870 -0.067511 10 Cl 0.001532 0.003364 -0.067511 16.953984 Mulliken atomic charges: 1 1 Ni 0.698855 2 Cl -0.428070 3 Cl -0.392509 4 Cl -0.392457 5 C -0.681804 6 C -0.545978 7 H 0.277493 8 H 0.277474 9 Cl 0.093557 10 Cl 0.093439 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.698855 2 Cl -0.428070 3 Cl -0.392509 4 Cl -0.392457 5 C -0.681804 6 C 0.008989 7 H 0.000000 8 H 0.000000 9 Cl 0.093557 10 Cl 0.093439 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 3180.0854 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8661 Y= 2.2850 Z= -1.8834 Tot= 5.6962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.8471 YY= -101.5728 ZZ= -103.7141 XY= -2.3382 XZ= 1.9782 YZ= -1.0622 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.8024 YY= 6.4719 ZZ= 4.3306 XY= -2.3382 XZ= 1.9782 YZ= -1.0622 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 351.9216 YYY= -231.3233 ZZZ= -113.3069 XYY= 102.8633 XXY= -77.9152 XXZ= -23.6908 XZZ= 104.9597 YZZ= -78.2176 YYZ= -55.8967 XYZ= 1.1180 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1969.5307 YYYY= -1518.0004 ZZZZ= -942.4373 XXXY= 240.8490 XXXZ= 69.2974 YYYX= 233.3299 YYYZ= -259.2960 ZZZX= 116.1050 ZZZY= -232.8330 XXYY= -551.8763 XXZZ= -466.5502 YYZZ= -417.5754 XXYZ= -74.0328 YYXZ= 57.0441 ZZXY= 78.9075 N-N= 1.242029882021D+03 E-N=-1.170695794971D+04 KE= 3.854068764196D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:42:03 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,-1.0175105981,0.3939720405,-0.1768372 205\Cl,-1.0066425404,-1.4199794883,1.2495663636\Cl,-3.127254382,0.1370 213183,-0.9143434717\Cl,1.0828870251,0.1401368081,-0.9415291361\C,-1.0 118646958,1.9784809246,0.7889625575\C,-1.0215916632,2.2693742708,-0.59 61651966\H,-0.0984392255,2.6050143266,-1.0480107033\H,-1.9511471526,2. 6040930257,-1.0353427963\Cl,0.5011344811,2.3056392657,1.7913631001\Cl, -2.5118647686,2.303214578,1.8116843632\\Version=EM64L-GDVRevH.01\HF=-3 868.2673276\RMSD=6.318e-09\RMSF=9.897e-06\Dipole=-0.0018993,2.3966256, -0.0703892\Quadrupole=-8.0313555,4.8116834,3.2196721,-1.7384099,1.4707 541,-0.7897258\PG=C01 [X(C2H2Cl5Ni1)]\\@ The archive entry for this job was punched. KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Leave Link 9999 at Sat Feb 6 19:42:03 2010, MaxMem= 33554432 cpu: 0.1 Job cpu time: 0 days 0 hours 13 minutes 41.3 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:42:03 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 19:42:03 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/4.chk Charge = -1 Multiplicity = 1 Ni,0,-1.0175105981,0.3939720405,-0.1768372205 Cl,0,-1.0066425404,-1.4199794883,1.2495663636 Cl,0,-3.127254382,0.1370213183,-0.9143434717 Cl,0,1.0828870251,0.1401368081,-0.9415291361 C,0,-1.0118646958,1.9784809246,0.7889625575 C,0,-1.0215916632,2.2693742708,-0.5961651966 H,0,-0.0984392255,2.6050143266,-1.0480107033 H,0,-1.9511471526,2.6040930257,-1.0353427963 Cl,0,0.5011344811,2.3056392657,1.7913631001 Cl,0,-2.5118647686,2.303214578,1.8116843632 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 58 35 35 35 12 12 1 1 35 35 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 1.0078250 1.0078250 34.9688527 34.9688527 NucSpn= 0 3 3 3 0 0 1 1 3 3 AtZEff= -25.4800000 -14.2400000 -14.2400000 -14.2400000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -14.2400000 -14.2400000 NQMom= 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 0.0000000 0.0000000 0.0000000 -8.1650000 -8.1650000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 0.0000000 2.7928460 2.7928460 0.8218740 0.8218740 Leave Link 101 at Sat Feb 6 19:42:03 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) 2.3076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.2497 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2496 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.8557 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.9217 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4154 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.8442 calculate D2E/DX2 analytically ! ! R8 R(5,10) 1.8443 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0812 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0812 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 96.7348 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 96.7201 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.4556 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 154.4236 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 105.7241 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 92.1743 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 105.6893 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 92.1735 calculate D2E/DX2 analytically ! ! A9 A(1,5,9) 115.9044 calculate D2E/DX2 analytically ! ! A10 A(1,5,10) 115.8799 calculate D2E/DX2 analytically ! ! A11 A(6,5,9) 120.0734 calculate D2E/DX2 analytically ! ! A12 A(6,5,10) 120.0599 calculate D2E/DX2 analytically ! ! A13 A(9,5,10) 109.5489 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 113.0991 calculate D2E/DX2 analytically ! ! A15 A(1,6,8) 113.1152 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 117.8336 calculate D2E/DX2 analytically ! ! A17 A(5,6,8) 117.8429 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 117.9179 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,9) 65.2331 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,10) -65.2383 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,9) 168.8275 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,10) 38.3561 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,9) -38.329 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,10) -168.8004 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 111.3288 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -111.3213 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -138.1124 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -0.7625 calculate D2E/DX2 analytically ! ! D11 D(4,1,6,7) 0.8078 calculate D2E/DX2 analytically ! ! D12 D(4,1,6,8) 138.1577 calculate D2E/DX2 analytically ! ! D13 D(9,5,6,7) 4.9856 calculate D2E/DX2 analytically ! ! D14 D(9,5,6,8) -146.3762 calculate D2E/DX2 analytically ! ! D15 D(10,5,6,7) 146.4184 calculate D2E/DX2 analytically ! ! D16 D(10,5,6,8) -4.9435 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 19:42:03 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 -1.017511 0.393972 -0.176837 2 17 0 -1.006643 -1.419979 1.249566 3 17 0 -3.127254 0.137021 -0.914343 4 17 0 1.082887 0.140137 -0.941529 5 6 0 -1.011865 1.978481 0.788963 6 6 0 -1.021592 2.269374 -0.596165 7 1 0 -0.098439 2.605014 -1.048011 8 1 0 -1.951147 2.604093 -1.035343 9 17 0 0.501134 2.305639 1.791363 10 17 0 -2.511865 2.303215 1.811684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.307632 0.000000 3 Cl 2.249657 3.406428 0.000000 4 Cl 2.249635 3.406024 4.210230 0.000000 5 C 1.855659 3.429536 3.281326 3.280563 0.000000 6 C 1.921714 4.125322 3.013633 3.013596 1.415377 7 H 2.548008 4.722740 3.909294 2.735414 2.145078 8 H 2.548204 4.722929 2.735747 3.909635 2.145165 9 Cl 3.136011 4.055511 5.018860 3.535044 1.844182 10 Cl 3.135685 4.055101 3.535863 5.018100 1.844292 6 7 8 9 10 6 C 0.000000 7 H 1.081216 0.000000 8 H 1.081197 1.852751 0.000000 9 Cl 2.832014 2.917389 3.754068 0.000000 10 Cl 2.831925 3.754139 2.917275 3.013069 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): 0.7276724 0.6805646 0.5110726 Leave Link 202 at Sat Feb 6 19:42:03 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 1242.0298820215 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 19:42:04 2010, MaxMem= 33554432 cpu: 0.2 (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= 112 112 113 113 113 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:42:04 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:42:04 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/csy07/Mod2/1-Ni-nosymm/4.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 19:42:05 2010, MaxMem= 33554432 cpu: 0.3 (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= -3868.26732763384 DIIS: error= 1.07D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3868.26732763384 IErMin= 1 ErrMin= 1.07D-08 ErrMax= 1.07D-08 EMaxC= 1.00D-01 BMatC= 7.87D-15 BMatP= 7.87D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.96D-09 MaxDP=5.43D-08 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3868.26732763 A.U. after 1 cycles Convg = 0.3956D-08 -V/T = 2.0037 KE= 3.854068761858D+03 PE=-1.170695794737D+04 EE= 2.742591975854D+03 Leave Link 502 at Sat Feb 6 19:42:09 2010, MaxMem= 33554432 cpu: 4.5 (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 0.11169890D+02 **** Warning!!: The smallest alpha delta epsilon is 0.91123632D-01 Leave Link 801 at Sat Feb 6 19:42:09 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Leave Link 1101 at Sat Feb 6 19:42:09 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 19:42:10 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 19:42:50 2010, MaxMem= 33554432 cpu: 40.1 (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= 2.15D+02 7.45D+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= 1.10D+02 3.55D+00. 30 vectors produced by pass 2 Test12= 1.01D-14 3.03D-09 XBig12= 2.57D+00 3.36D-01. 30 vectors produced by pass 3 Test12= 1.01D-14 3.03D-09 XBig12= 2.47D-02 4.20D-02. 30 vectors produced by pass 4 Test12= 1.01D-14 3.03D-09 XBig12= 8.57D-05 1.79D-03. 30 vectors produced by pass 5 Test12= 1.01D-14 3.03D-09 XBig12= 1.74D-07 1.23D-04. 16 vectors produced by pass 6 Test12= 1.01D-14 3.03D-09 XBig12= 3.11D-10 4.89D-06. 3 vectors produced by pass 7 Test12= 1.01D-14 3.03D-09 XBig12= 3.93D-13 1.32D-07. 3 vectors produced by pass 8 Test12= 1.01D-14 3.03D-09 XBig12= 5.75D-16 6.05D-09. Inverted reduced A of dimension 202 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.41 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 19:43:35 2010, MaxMem= 33554432 cpu: 45.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -298.01551-100.72480-100.72479-100.64597-100.64585 Alpha occ. eigenvalues -- -100.61419 -35.65495 -31.01255 -31.00781 -30.99160 Alpha occ. eigenvalues -- -10.16619 -10.04609 -9.29199 -9.29196 -9.21211 Alpha occ. eigenvalues -- -9.21161 -9.17934 -7.06583 -7.06571 -7.05330 Alpha occ. eigenvalues -- -7.05313 -7.05304 -7.05287 -6.98179 -6.98177 Alpha occ. eigenvalues -- -6.97536 -6.97515 -6.97423 -6.97404 -6.94853 Alpha occ. eigenvalues -- -6.94329 -6.94205 -3.99585 -2.57305 -2.56812 Alpha occ. eigenvalues -- -2.53540 -0.80070 -0.71742 -0.67526 -0.63693 Alpha occ. eigenvalues -- -0.63403 -0.60011 -0.47636 -0.39263 -0.37614 Alpha occ. eigenvalues -- -0.31680 -0.29854 -0.24443 -0.24053 -0.23498 Alpha occ. eigenvalues -- -0.21843 -0.21584 -0.21312 -0.20221 -0.19570 Alpha occ. eigenvalues -- -0.19147 -0.18307 -0.17535 -0.16108 -0.14826 Alpha occ. eigenvalues -- -0.13956 -0.12802 -0.12151 -0.11555 Alpha virt. eigenvalues -- -0.02442 0.04707 0.10249 0.11239 0.16524 Alpha virt. eigenvalues -- 0.19619 0.20733 0.20917 0.27030 0.32774 Alpha virt. eigenvalues -- 0.32848 0.35457 0.38742 0.39398 0.43928 Alpha virt. eigenvalues -- 0.61105 0.63458 0.65109 0.66753 0.67319 Alpha virt. eigenvalues -- 0.69357 0.70121 0.73445 0.73626 0.76738 Alpha virt. eigenvalues -- 0.78887 0.80233 0.84238 0.84818 0.85111 Alpha virt. eigenvalues -- 0.89169 0.92251 0.92699 0.93877 0.95500 Alpha virt. eigenvalues -- 0.97254 1.00314 1.03282 1.06467 1.08114 Alpha virt. eigenvalues -- 1.15011 1.20981 1.37684 1.84949 1.93146 Alpha virt. eigenvalues -- 1.98421 3.17074 3.22207 3.22307 3.34530 Alpha virt. eigenvalues -- 3.36309 23.51338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.136924 0.257461 0.157725 0.157660 -0.179749 -0.043735 2 Cl 0.257461 17.246102 -0.029852 -0.029890 -0.013381 0.000244 3 Cl 0.157725 -0.029852 17.304704 -0.003651 -0.014592 -0.022356 4 Cl 0.157660 -0.029890 -0.003651 17.304769 -0.014606 -0.022367 5 C -0.179749 -0.013381 -0.014592 -0.014606 6.771271 -0.087712 6 C -0.043735 0.000244 -0.022356 -0.022367 -0.087712 6.175473 7 H -0.025037 -0.000054 0.001464 -0.000442 -0.023129 0.322146 8 H -0.025010 -0.000054 -0.000457 0.001465 -0.023129 0.322180 9 Cl -0.067557 -0.001251 0.000002 -0.000484 0.133420 -0.048942 10 Cl -0.067536 -0.001254 -0.000477 0.000003 0.133410 -0.048952 7 8 9 10 1 Ni -0.025037 -0.025010 -0.067557 -0.067536 2 Cl -0.000054 -0.000054 -0.001251 -0.001254 3 Cl 0.001464 -0.000457 0.000002 -0.000477 4 Cl -0.000442 0.001465 -0.000484 0.000003 5 C -0.023129 -0.023129 0.133420 0.133410 6 C 0.322146 0.322180 -0.048942 -0.048952 7 H 0.465965 -0.023303 0.003366 0.001532 8 H -0.023303 0.465941 0.001531 0.003364 9 Cl 0.003366 0.001531 16.953870 -0.067511 10 Cl 0.001532 0.003364 -0.067511 16.953984 Mulliken atomic charges: 1 1 Ni 0.698855 2 Cl -0.428070 3 Cl -0.392509 4 Cl -0.392457 5 C -0.681804 6 C -0.545978 7 H 0.277493 8 H 0.277474 9 Cl 0.093557 10 Cl 0.093439 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.698855 2 Cl -0.428070 3 Cl -0.392509 4 Cl -0.392457 5 C -0.681804 6 C 0.008989 7 H 0.000000 8 H 0.000000 9 Cl 0.093557 10 Cl 0.093439 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 Ni 0.576014 2 Cl -0.577818 3 Cl -0.519449 4 Cl -0.519291 5 C 1.002692 6 C -0.248004 7 H 0.067524 8 H 0.067496 9 Cl -0.424532 10 Cl -0.424631 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ni 0.576014 2 Cl -0.577818 3 Cl -0.519449 4 Cl -0.519291 5 C 1.002692 6 C -0.112984 7 H 0.000000 8 H 0.000000 9 Cl -0.424532 10 Cl -0.424631 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 3180.0854 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8661 Y= 2.2850 Z= -1.8834 Tot= 5.6962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.8471 YY= -101.5728 ZZ= -103.7141 XY= -2.3382 XZ= 1.9782 YZ= -1.0622 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.8025 YY= 6.4719 ZZ= 4.3306 XY= -2.3382 XZ= 1.9782 YZ= -1.0622 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 351.9216 YYY= -231.3233 ZZZ= -113.3069 XYY= 102.8633 XXY= -77.9152 XXZ= -23.6908 XZZ= 104.9597 YZZ= -78.2176 YYZ= -55.8967 XYZ= 1.1180 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1969.5308 YYYY= -1518.0004 ZZZZ= -942.4373 XXXY= 240.8490 XXXZ= 69.2974 YYYX= 233.3299 YYYZ= -259.2960 ZZZX= 116.1050 ZZZY= -232.8330 XXYY= -551.8763 XXZZ= -466.5502 YYZZ= -417.5754 XXYZ= -74.0328 YYXZ= 57.0441 ZZXY= 78.9075 N-N= 1.242029882021D+03 E-N=-1.170695794104D+04 KE= 3.854068761858D+03 Exact polarizability: 121.067 0.040 100.128 -0.166 3.267 95.033 Approx polarizability: 204.680 0.026 155.873 -0.361 -2.412 146.767 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:43:35 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 19:43:35 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:43:36 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:44:38 2010, MaxMem= 33554432 cpu: 62.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.91446577D+00 8.98979999D-01-7.40967885D-01 Polarizability= 1.21066958D+02 3.95417151D-02 1.00128496D+02 -1.66399930D-01 3.26736570D+00 9.50326979D+01 Full mass-weighted force constant matrix: Low frequencies --- -11.5979 -7.3550 -2.4887 -0.0030 0.0027 0.0053 Low frequencies --- 60.4226 65.6417 110.5432 Diagonal vibrational polarizability: 21.8453305 16.6037526 18.9857553 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 -- 60.3998 65.6374 110.5407 Red. masses -- 25.8783 31.8941 31.1365 Frc consts -- 0.0556 0.0810 0.2242 IR Inten -- 0.1833 0.1300 0.0332 Atom AN X Y Z X Y Z X Y Z 1 28 0.08 0.00 0.00 0.00 0.05 -0.11 -0.14 0.00 0.00 2 17 0.29 0.00 0.00 0.00 0.52 0.50 0.07 0.00 0.00 3 17 -0.02 0.08 0.31 0.08 -0.05 -0.30 -0.01 -0.39 -0.19 4 17 -0.02 -0.08 -0.31 -0.08 -0.05 -0.30 -0.01 0.39 0.19 5 6 -0.11 0.00 0.00 0.00 -0.09 0.08 -0.01 0.00 0.00 6 6 0.19 0.00 0.00 0.00 0.06 0.10 -0.14 0.00 0.00 7 1 0.30 -0.07 0.16 0.00 0.14 0.15 -0.18 -0.08 -0.14 8 1 0.29 0.07 -0.17 0.00 0.14 0.15 -0.18 0.07 0.14 9 17 -0.21 -0.30 0.27 0.01 -0.26 0.10 0.13 -0.46 -0.06 10 17 -0.22 0.30 -0.27 -0.01 -0.26 0.10 0.13 0.46 0.05 4 5 6 A A A Frequencies -- 133.4532 136.9339 166.0981 Red. masses -- 31.6383 35.0738 26.9159 Frc consts -- 0.3320 0.3875 0.4375 IR Inten -- 4.0035 0.0350 0.0482 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.04 -0.18 -0.21 0.00 0.00 0.00 -0.25 0.17 2 17 0.00 0.20 0.09 0.70 0.00 0.00 0.00 -0.29 0.31 3 17 -0.24 0.26 0.37 -0.19 0.28 -0.32 0.01 0.39 -0.20 4 17 0.25 0.26 0.36 -0.18 -0.28 0.33 -0.01 0.39 -0.20 5 6 0.00 -0.11 -0.20 0.00 0.00 0.00 0.00 -0.16 0.01 6 6 0.00 -0.04 -0.20 -0.01 0.00 0.00 0.00 -0.27 -0.01 7 1 0.00 -0.01 -0.17 0.02 -0.11 -0.02 0.00 -0.34 -0.05 8 1 0.00 -0.01 -0.17 0.02 0.11 0.01 0.00 -0.34 -0.05 9 17 0.00 -0.30 -0.18 0.01 0.01 -0.03 0.01 0.05 -0.09 10 17 0.00 -0.30 -0.18 0.01 -0.02 0.02 -0.01 0.05 -0.09 7 8 9 A A A Frequencies -- 183.7603 215.7853 292.4757 Red. masses -- 19.4859 33.7618 19.2422 Frc consts -- 0.3877 0.9262 0.9698 IR Inten -- 3.6331 4.7047 2.4749 Atom AN X Y Z X Y Z X Y Z 1 28 0.12 0.00 0.00 0.00 0.24 0.36 0.00 -0.05 0.00 2 17 0.00 0.00 0.00 0.00 -0.07 -0.04 0.00 0.08 -0.05 3 17 0.18 0.16 -0.01 0.25 0.00 0.02 -0.29 -0.05 -0.07 4 17 0.18 -0.16 0.01 -0.25 0.00 0.02 0.29 -0.05 -0.07 5 6 -0.38 0.00 0.00 0.00 0.25 -0.02 0.00 -0.11 0.32 6 6 -0.29 0.00 0.00 0.00 0.28 0.02 0.00 -0.02 0.35 7 1 -0.31 0.22 0.11 0.00 0.17 -0.05 0.00 0.04 0.39 8 1 -0.31 -0.22 -0.11 0.00 0.17 -0.05 0.01 0.04 0.39 9 17 -0.16 -0.16 -0.34 0.28 -0.26 -0.30 0.36 0.08 -0.04 10 17 -0.16 0.16 0.34 -0.28 -0.26 -0.30 -0.36 0.08 -0.03 10 11 12 A A A Frequencies -- 319.8949 323.6251 369.6916 Red. masses -- 23.2766 23.5324 2.9840 Frc consts -- 1.4034 1.4521 0.2403 IR Inten -- 21.9652 29.2271 2.9193 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.04 0.36 0.00 -0.27 0.14 -0.01 0.00 0.00 2 17 0.00 0.15 -0.14 0.00 0.47 -0.36 0.00 0.00 0.00 3 17 -0.32 -0.05 -0.15 0.20 0.07 0.05 -0.03 -0.03 0.00 4 17 0.31 -0.05 -0.15 -0.20 0.07 0.05 -0.03 0.03 0.01 5 6 0.00 0.21 -0.19 0.00 -0.24 0.07 -0.04 0.00 0.00 6 6 0.00 -0.04 -0.24 0.00 -0.35 0.04 0.35 0.00 0.00 7 1 0.01 -0.22 -0.35 0.00 -0.37 0.03 0.56 -0.13 0.32 8 1 -0.01 -0.22 -0.35 0.00 -0.37 0.03 0.55 0.13 -0.33 9 17 -0.20 -0.09 0.00 0.03 0.03 0.00 -0.04 0.01 -0.08 10 17 0.20 -0.09 0.00 -0.03 0.03 0.00 -0.04 -0.01 0.08 13 14 15 A A A Frequencies -- 395.7903 456.5311 526.9769 Red. masses -- 24.9115 6.9633 9.1186 Frc consts -- 2.2992 0.8551 1.4920 IR Inten -- 50.0263 7.7044 2.9077 Atom AN X Y Z X Y Z X Y Z 1 28 0.49 0.00 0.00 0.00 0.00 0.02 0.00 0.21 -0.01 2 17 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 3 17 -0.36 -0.04 -0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 4 17 -0.36 0.04 0.12 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 0.00 0.00 -0.23 0.22 0.00 -0.22 0.22 6 6 -0.09 0.00 0.00 0.00 0.20 0.39 0.00 -0.63 0.00 7 1 -0.23 0.42 0.01 0.00 0.30 0.47 -0.03 -0.47 0.07 8 1 -0.23 -0.42 0.00 0.00 0.30 0.47 0.03 -0.47 0.07 9 17 -0.01 -0.03 0.00 -0.15 0.01 -0.13 -0.03 0.00 -0.03 10 17 -0.01 0.03 0.00 0.15 0.01 -0.13 0.03 0.00 -0.03 16 17 18 A A A Frequencies -- 655.0223 666.6733 805.9647 Red. masses -- 4.9838 9.2739 1.0831 Frc consts -- 1.2599 2.4285 0.4145 IR Inten -- 115.2274 143.0266 0.0295 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 -0.06 -0.06 -0.02 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 0.01 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.53 0.00 0.00 0.00 0.72 0.27 0.01 0.00 0.00 6 6 0.07 0.00 0.00 0.00 -0.19 0.24 0.07 0.00 0.00 7 1 -0.20 -0.02 -0.55 -0.01 -0.38 0.07 -0.14 0.69 0.09 8 1 -0.19 0.02 0.56 0.01 -0.38 0.08 -0.14 -0.69 -0.08 9 17 -0.10 -0.02 -0.06 -0.05 -0.03 -0.04 0.00 0.00 0.00 10 17 -0.10 0.02 0.06 0.04 -0.03 -0.04 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1031.3418 1111.9114 1272.9689 Red. masses -- 1.2132 1.4375 4.7745 Frc consts -- 0.7603 1.0471 4.5584 IR Inten -- 49.7609 49.2817 25.3714 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 -0.01 0.14 0.00 0.00 0.00 -0.04 0.48 6 6 0.00 0.10 0.08 -0.14 0.00 0.00 0.00 0.13 -0.31 7 1 0.06 -0.62 -0.32 0.19 0.03 0.67 -0.09 0.13 -0.55 8 1 -0.06 -0.62 -0.32 0.18 -0.04 -0.67 0.08 0.13 -0.55 9 17 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 10 17 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 1504.1571 3195.0559 3294.0581 Red. masses -- 1.1931 1.0531 1.1145 Frc consts -- 1.5905 6.3340 7.1249 IR Inten -- 23.1064 1.7756 1.8008 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.05 0.11 0.00 -0.04 0.05 -0.10 0.00 0.00 7 1 -0.41 0.26 -0.50 0.61 0.21 -0.29 0.59 0.22 -0.30 8 1 0.40 0.26 -0.51 -0.61 0.21 -0.28 0.60 -0.22 0.29 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 28 and mass 57.93535 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 17 and mass 34.96885 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 -- 2480.156182651.829503531.28166 X 0.00503 0.99997 0.00572 Y 0.81521 -0.00078 -0.57916 Z 0.57914 -0.00758 0.81519 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03492 0.03266 0.02453 Rotational constants (GHZ): 0.72767 0.68056 0.51107 Zero-point vibrational energy 103445.6 (Joules/Mol) 24.72408 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.90 94.44 159.04 192.01 197.02 (Kelvin) 238.98 264.39 310.47 420.81 460.26 465.62 531.90 569.45 656.85 758.20 942.43 959.19 1159.60 1483.87 1599.79 1831.52 2164.14 4596.97 4739.41 Zero-point correction= 0.039400 (Hartree/Particle) Thermal correction to Energy= 0.050384 Thermal correction to Enthalpy= 0.051328 Thermal correction to Gibbs Free Energy= 0.000418 Sum of electronic and zero-point Energies= -3868.227927 Sum of electronic and thermal Energies= -3868.216944 Sum of electronic and thermal Enthalpies= -3868.215999 Sum of electronic and thermal Free Energies= -3868.266910 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.616 35.050 107.150 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.552 Rotational 0.889 2.981 31.519 Vibrational 29.839 29.089 33.079 Vibration 1 0.597 1.973 4.444 Vibration 2 0.597 1.971 4.280 Vibration 3 0.606 1.941 3.259 Vibration 4 0.613 1.920 2.896 Vibration 5 0.614 1.916 2.846 Vibration 6 0.624 1.884 2.479 Vibration 7 0.631 1.862 2.290 Vibration 8 0.645 1.817 1.994 Vibration 9 0.688 1.688 1.460 Vibration 10 0.706 1.635 1.311 Vibration 11 0.708 1.628 1.292 Vibration 12 0.742 1.534 1.081 Vibration 13 0.763 1.479 0.978 Vibration 14 0.815 1.346 0.776 Vibration 15 0.882 1.190 0.594 Q Log10(Q) Ln(Q) Total Bot 0.642452D+00 -0.192159 -0.442462 Total V=0 0.852507D+18 17.930698 41.286958 Vib (Bot) 0.227576D-14 -14.642874 -33.716462 Vib (Bot) 1 0.341877D+01 0.533870 1.229282 Vib (Bot) 2 0.314396D+01 0.497477 1.145483 Vib (Bot) 3 0.185260D+01 0.267783 0.616593 Vib (Bot) 4 0.152628D+01 0.183634 0.422832 Vib (Bot) 5 0.148613D+01 0.172058 0.396178 Vib (Bot) 6 0.121482D+01 0.084513 0.194599 Vib (Bot) 7 0.109157D+01 0.038053 0.087620 Vib (Bot) 8 0.918275D+00 -0.037027 -0.085258 Vib (Bot) 9 0.652958D+00 -0.185115 -0.426243 Vib (Bot) 10 0.587675D+00 -0.230863 -0.531581 Vib (Bot) 11 0.579601D+00 -0.236871 -0.545415 Vib (Bot) 12 0.492566D+00 -0.307536 -0.708127 Vib (Bot) 13 0.451714D+00 -0.345137 -0.794707 Vib (Bot) 14 0.373633D+00 -0.427555 -0.984481 Vib (Bot) 15 0.304338D+00 -0.516644 -1.189618 Vib (V=0) 0.301984D+04 3.479983 8.012958 Vib (V=0) 1 0.395514D+01 0.597162 1.375017 Vib (V=0) 2 0.368347D+01 0.566257 1.303855 Vib (V=0) 3 0.241889D+01 0.383616 0.883309 Vib (V=0) 4 0.210609D+01 0.323477 0.744833 Vib (V=0) 5 0.206799D+01 0.315549 0.726578 Vib (V=0) 6 0.181370D+01 0.258564 0.595366 Vib (V=0) 7 0.170064D+01 0.230612 0.531003 Vib (V=0) 8 0.154558D+01 0.189090 0.435397 Vib (V=0) 9 0.132241D+01 0.121365 0.279454 Vib (V=0) 10 0.127160D+01 0.104350 0.240274 Vib (V=0) 11 0.126547D+01 0.102250 0.235440 Vib (V=0) 12 0.120187D+01 0.079857 0.183878 Vib (V=0) 13 0.117383D+01 0.069605 0.160271 Vib (V=0) 14 0.112418D+01 0.050836 0.117055 Vib (V=0) 15 0.108534D+01 0.035565 0.081892 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.163640D+09 8.213890 18.913180 Rotational 0.172514D+07 6.236825 14.360820 Initial opt and freq check IR Spectrum 3 3 1 1 1 1 2 1 5 2 1 0 8 66 5 4 33332 211111 9 9 0 7 1 3 0 65 2 5 97229 18633166 4 5 4 3 2 1 6 75 7 7 60402 64673160 X X X X X X XX X X XXXXX XX X XX X X X X XX X XX X X X X XX X XX X X X XX X X X X XX X X X XX X X X XX X XX XX XX XX XX XX XX XX XX X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000003759 -0.000007829 0.000007450 2 17 -0.000006299 0.000011407 -0.000020618 3 17 -0.000006292 -0.000003957 -0.000001194 4 17 0.000006779 0.000002743 -0.000014894 5 6 -0.000019562 -0.000004189 0.000006056 6 6 0.000023790 -0.000006259 0.000009981 7 1 -0.000008572 0.000015403 -0.000004090 8 1 -0.000007773 0.000005305 0.000001547 9 17 0.000009686 -0.000006180 0.000006740 10 17 0.000004483 -0.000006444 0.000009022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023790 RMS 0.000009897 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.225784D+00 2 0.527411D-04 0.287735D+00 3 -0.558121D-03 0.842663D-02 0.140674D+00 4 -0.129698D-01 0.196664D-03 -0.162208D-03 0.129561D-01 5 0.213163D-03 -0.500537D-01 0.311028D-01 -0.289446D-03 0.586688D-01 6 -0.156460D-03 0.282213D-01 -0.319492D-01 0.195749D-03 -0.414632D-01 7 -0.828756D-01 -0.127264D-01 -0.196128D-01 -0.546130D-03 0.293742D-02 8 -0.581022D-02 -0.168120D-01 -0.774511D-03 0.489986D-02 0.751955D-03 9 -0.244753D-01 -0.216042D-02 -0.215458D-01 -0.443479D-02 0.267480D-02 10 -0.824054D-01 0.125945D-01 0.204309D-01 -0.436789D-03 -0.290459D-02 11 0.569066D-02 -0.167436D-01 -0.832704D-03 -0.486525D-02 0.735172D-03 12 0.252863D-01 -0.230691D-02 -0.221132D-01 0.441979D-02 0.272336D-02 13 -0.603827D-02 -0.490562D-03 -0.157959D-03 -0.918869D-03 0.251308D-04 14 -0.206974D-03 -0.855113D-01 -0.407879D-01 0.114035D-04 -0.308870D-02 15 -0.104723D-03 -0.787401D-01 -0.309703D-01 -0.446502D-04 0.322557D-02 16 -0.217849D-01 0.432165D-03 -0.333517D-04 0.891853D-03 0.218272D-04 17 0.253861D-04 -0.839220D-01 -0.535494D-03 0.527577D-04 -0.460691D-02 18 -0.735294D-04 0.568783D-01 -0.259570D-01 0.122486D-04 0.256530D-02 19 -0.212698D-02 0.355429D-02 0.248855D-03 -0.107788D-04 -0.616364D-04 20 -0.137394D-01 -0.130443D-01 0.982523D-02 0.697591D-03 -0.862059D-03 21 -0.173850D-02 -0.193307D-02 0.302654D-02 0.113504D-03 -0.363147D-03 22 -0.211798D-02 -0.356859D-02 -0.182245D-03 -0.141307D-04 0.572643D-04 23 0.138902D-01 -0.130173D-01 0.963514D-02 -0.698075D-03 -0.862837D-03 24 0.180597D-02 -0.188667D-02 0.299968D-02 -0.111827D-03 -0.364527D-03 25 -0.782365D-02 -0.124253D-02 -0.808579D-02 0.536049D-03 -0.733423D-03 26 -0.758788D-02 -0.432060D-02 -0.798216D-02 -0.691411D-03 -0.340367D-03 27 -0.667903D-02 -0.324405D-02 -0.698045D-02 0.411064D-03 -0.458410D-04 28 -0.764080D-02 0.119780D-02 0.811275D-02 0.512500D-03 0.734290D-03 29 0.747235D-02 -0.431036D-02 -0.807698D-02 0.685908D-03 -0.341379D-03 30 0.669338D-02 -0.325497D-02 -0.718420D-02 -0.398878D-03 -0.551175D-04 6 7 8 9 10 6 0.371248D-01 7 -0.377727D-02 0.946268D-01 8 0.269638D-02 0.145863D-01 0.207537D-01 9 -0.179356D-02 0.271278D-01 0.238012D-02 0.199372D-01 10 0.375989D-02 -0.838099D-02 -0.523243D-03 0.282680D-03 0.940444D-01 11 0.276941D-02 0.519720D-03 0.133558D-02 0.939111D-03 -0.144432D-01 12 -0.190271D-02 -0.126895D-03 0.945240D-03 0.421550D-02 -0.281053D-01 13 -0.463814D-04 0.618026D-03 0.819704D-03 0.272302D-02 0.587594D-03 14 0.168987D-02 0.226635D-03 0.149499D-02 -0.735079D-03 -0.244094D-03 15 -0.748869D-02 0.176627D-03 -0.138467D-02 0.948576D-03 -0.177234D-03 16 0.885199D-05 -0.508382D-02 -0.933376D-02 -0.342421D-03 -0.508073D-02 17 0.736706D-02 -0.318539D-02 -0.551517D-02 0.121429D-02 0.320723D-02 18 0.292377D-02 -0.156650D-02 -0.468420D-03 0.231792D-02 0.166274D-02 19 0.183008D-03 -0.732704D-04 -0.899406D-03 0.106126D-03 -0.105110D-02 20 -0.749068D-04 -0.100175D-03 -0.301485D-03 -0.124666D-03 0.986073D-03 21 0.794579D-04 0.160860D-03 -0.406759D-03 -0.155738D-03 0.316033D-03 22 -0.181460D-03 -0.104410D-02 -0.249590D-02 0.521777D-03 -0.776691D-04 23 -0.655613D-04 -0.993332D-03 0.273976D-03 -0.106010D-02 0.990065D-04 24 0.837822D-04 -0.310507D-03 -0.911878D-03 -0.561918D-03 -0.160951D-03 25 0.117505D-02 0.310023D-03 0.377218D-03 0.136330D-03 0.248579D-02 26 -0.564878D-03 0.655695D-04 0.179840D-04 0.224390D-03 0.129250D-02 27 0.145054D-02 -0.307884D-03 0.318233D-03 0.199514D-03 0.168676D-02 28 -0.116098D-02 0.244908D-02 -0.162059D-02 -0.164522D-02 0.314921D-03 29 -0.575442D-03 -0.133036D-02 -0.199949D-02 -0.335245D-02 -0.641405D-04 30 0.147180D-02 -0.176340D-02 -0.239374D-02 -0.356163D-02 0.304515D-03 11 12 13 14 15 11 0.206820D-01 12 0.253131D-02 0.206633D-01 13 -0.839174D-03 -0.271505D-02 0.224977D+00 14 0.149855D-02 -0.724542D-03 0.270691D-04 0.167932D+00 15 -0.138358D-02 0.980539D-03 0.171450D-02 -0.458441D-03 0.472972D+00 16 0.933112D-02 0.441079D-03 -0.665255D-01 0.188192D-03 -0.161284D-02 17 -0.549788D-02 0.117510D-02 0.706290D-03 -0.450200D-01 0.102662D+00 18 -0.579765D-03 0.228959D-02 -0.156223D-02 0.290108D-01 -0.291225D+00 19 0.248603D-02 -0.522209D-03 0.139363D-02 0.685755D-03 -0.280610D-02 20 0.275445D-03 -0.106417D-02 0.765789D-03 0.381489D-02 -0.218819D-02 21 -0.933906D-03 -0.567978D-03 0.272716D-01 0.102339D-01 -0.175171D-01 22 0.895283D-03 -0.108734D-03 0.104892D-02 -0.558149D-03 0.256592D-02 23 -0.301390D-03 -0.125062D-03 -0.824007D-03 0.379456D-02 -0.216763D-02 24 -0.420694D-03 -0.151511D-03 -0.275134D-01 0.102290D-01 -0.171882D-01 25 0.159797D-02 0.156947D-02 -0.780677D-01 -0.823806D-02 -0.423528D-01 26 -0.200094D-02 -0.337852D-02 -0.185590D-01 -0.224744D-01 -0.970233D-02 27 -0.241328D-02 -0.361095D-02 -0.345730D-01 -0.421802D-02 -0.547372D-01 28 -0.373167D-03 -0.138453D-03 -0.770744D-01 0.810822D-02 0.426413D-01 29 0.169761D-04 0.224204D-03 0.183688D-01 -0.224410D-01 -0.986310D-02 30 0.324105D-03 0.197446D-03 0.348589D-01 -0.423951D-02 -0.557749D-01 16 17 18 19 20 16 0.654500D+00 17 -0.116263D-02 0.260773D+00 18 -0.728005D-03 -0.194705D+00 0.526337D+00 19 -0.270001D+00 -0.829907D-01 0.106894D+00 0.284723D+00 20 -0.874017D-01 -0.617000D-01 0.497139D-01 0.863625D-01 0.654497D-01 21 0.975240D-01 0.465703D-01 -0.983003D-01 -0.113231D+00 -0.499870D-01 22 -0.272975D+00 0.834261D-01 -0.104572D+00 -0.143720D-01 0.899236D-02 23 0.878790D-01 -0.615292D-01 0.484129D-01 -0.906727D-02 0.609144D-02 24 -0.952133D-01 0.453321D-01 -0.955592D-01 0.118239D-01 -0.396013D-02 25 -0.715782D-02 -0.584268D-02 -0.557998D-02 0.409512D-03 0.142633D-02 26 0.644182D-02 0.351156D-02 0.453925D-02 0.426639D-03 -0.912143D-03 27 -0.226366D-01 -0.451817D-02 -0.112162D-01 -0.153854D-02 0.892092D-03 28 -0.678296D-02 0.576369D-02 0.551402D-02 0.110901D-02 0.201067D-02 29 -0.639605D-02 0.350703D-02 0.463308D-02 -0.496156D-03 0.118855D-02 30 0.225926D-01 -0.456240D-02 -0.116104D-01 -0.115812D-02 -0.303212D-02 21 22 23 24 25 21 0.107615D+00 22 -0.115132D-01 0.288017D+00 23 -0.385102D-02 -0.868280D-01 0.652858D-01 24 0.811789D-02 0.110835D+00 -0.486874D-01 0.104573D+00 25 0.583117D-03 0.111643D-02 -0.205148D-02 -0.568081D-03 0.122333D+00 26 -0.112076D-02 0.520675D-03 0.118377D-02 0.178282D-02 0.164248D-01 27 0.492354D-03 0.110662D-02 -0.300459D-02 -0.279750D-02 0.575629D-01 28 0.513178D-03 0.419124D-03 -0.140603D-02 -0.586573D-03 -0.341413D-01 29 0.179149D-02 -0.441007D-03 -0.918813D-03 -0.111270D-02 -0.171813D-02 30 -0.278960D-02 0.152901D-02 0.913291D-03 0.483971D-03 -0.444022D-02 26 27 28 29 30 26 0.213922D-01 27 0.155202D-01 0.727974D-01 28 0.166630D-02 0.496776D-02 0.120835D+00 29 0.394299D-02 0.713424D-03 -0.160812D-01 0.213555D-01 30 0.681990D-03 0.440243D-02 -0.582178D-01 0.156185D-01 0.743650D-01 Leave Link 716 at Sat Feb 6 19:44:38 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018596 RMS 0.000006005 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 --- 0.00583 0.01558 0.02524 0.02766 0.03023 Eigenvalues --- 0.03374 0.04913 0.05351 0.06510 0.08184 Eigenvalues --- 0.08369 0.09077 0.09429 0.11293 0.11728 Eigenvalues --- 0.12522 0.13826 0.15242 0.18289 0.18603 Eigenvalues --- 0.19332 0.35736 0.37368 0.374001000.00000 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= 48.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016631 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36079 -0.00002 0.00000 -0.00020 -0.00020 4.36059 R2 4.25124 0.00001 0.00000 0.00005 0.00005 4.25128 R3 4.25119 0.00001 0.00000 0.00008 0.00008 4.25128 R4 3.50669 0.00000 0.00000 0.00000 0.00000 3.50669 R5 3.63151 0.00000 0.00000 -0.00003 -0.00003 3.63148 R6 2.67468 0.00001 0.00000 0.00002 0.00002 2.67469 R7 3.48500 0.00001 0.00000 0.00008 0.00008 3.48508 R8 3.48521 0.00000 0.00000 -0.00004 -0.00004 3.48516 R9 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R10 2.04317 0.00001 0.00000 0.00003 0.00003 2.04320 A1 1.68834 -0.00001 0.00000 -0.00013 -0.00013 1.68821 A2 1.68808 0.00000 0.00000 0.00018 0.00018 1.68826 A3 1.92781 -0.00001 0.00000 -0.00018 -0.00018 1.92764 A4 2.69520 0.00000 0.00000 -0.00017 -0.00017 2.69503 A5 1.84523 0.00001 0.00000 -0.00001 -0.00001 1.84522 A6 1.60874 0.00001 0.00000 0.00006 0.00006 1.60880 A7 1.84463 0.00001 0.00000 0.00016 0.00016 1.84479 A8 1.60873 0.00000 0.00000 0.00005 0.00005 1.60879 A9 2.02291 0.00000 0.00000 -0.00010 -0.00010 2.02281 A10 2.02249 0.00000 0.00000 0.00010 0.00010 2.02258 A11 2.09568 0.00000 0.00000 -0.00006 -0.00006 2.09562 A12 2.09544 0.00001 0.00000 0.00007 0.00007 2.09551 A13 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A14 1.97395 0.00001 0.00000 0.00021 0.00021 1.97416 A15 1.97423 0.00000 0.00000 -0.00009 -0.00009 1.97414 A16 2.05659 0.00001 0.00000 0.00012 0.00012 2.05670 A17 2.05675 0.00000 0.00000 -0.00006 -0.00006 2.05669 A18 2.05806 -0.00001 0.00000 -0.00010 -0.00010 2.05795 D1 1.13853 0.00000 0.00000 0.00017 0.00017 1.13870 D2 -1.13862 0.00001 0.00000 0.00017 0.00017 -1.13845 D3 2.94660 -0.00001 0.00000 -0.00005 -0.00005 2.94655 D4 0.66944 0.00000 0.00000 -0.00005 -0.00005 0.66939 D5 -0.66897 0.00000 0.00000 -0.00004 -0.00004 -0.66900 D6 -2.94612 0.00000 0.00000 -0.00003 -0.00003 -2.94616 D7 1.94305 0.00000 0.00000 0.00031 0.00031 1.94337 D8 -1.94292 0.00000 0.00000 0.00028 0.00028 -1.94264 D9 -2.41052 0.00000 0.00000 -0.00001 -0.00001 -2.41053 D10 -0.01331 0.00000 0.00000 -0.00004 -0.00004 -0.01335 D11 0.01410 0.00000 0.00000 -0.00011 -0.00011 0.01399 D12 2.41131 -0.00001 0.00000 -0.00014 -0.00014 2.41117 D13 0.08702 0.00000 0.00000 -0.00032 -0.00032 0.08669 D14 -2.55475 0.00000 0.00000 -0.00020 -0.00020 -2.55495 D15 2.55548 0.00000 0.00000 -0.00030 -0.00030 2.55518 D16 -0.08628 0.00000 0.00000 -0.00017 -0.00017 -0.08645 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000531 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-1.220462D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3076 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2497 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2496 -DE/DX = 0.0 ! ! R4 R(1,5) 1.8557 -DE/DX = 0.0 ! ! R5 R(1,6) 1.9217 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4154 -DE/DX = 0.0 ! ! R7 R(5,9) 1.8442 -DE/DX = 0.0 ! ! R8 R(5,10) 1.8443 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0812 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0812 -DE/DX = 0.0 ! ! A1 A(2,1,3) 96.7348 -DE/DX = 0.0 ! ! A2 A(2,1,4) 96.7201 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.4556 -DE/DX = 0.0 ! ! A4 A(2,1,6) 154.4236 -DE/DX = 0.0 ! ! A5 A(3,1,5) 105.7241 -DE/DX = 0.0 ! ! A6 A(3,1,6) 92.1743 -DE/DX = 0.0 ! ! A7 A(4,1,5) 105.6893 -DE/DX = 0.0 ! ! A8 A(4,1,6) 92.1735 -DE/DX = 0.0 ! ! A9 A(1,5,9) 115.9044 -DE/DX = 0.0 ! ! A10 A(1,5,10) 115.8799 -DE/DX = 0.0 ! ! A11 A(6,5,9) 120.0734 -DE/DX = 0.0 ! ! A12 A(6,5,10) 120.0599 -DE/DX = 0.0 ! ! A13 A(9,5,10) 109.5489 -DE/DX = 0.0 ! ! A14 A(1,6,7) 113.0991 -DE/DX = 0.0 ! ! A15 A(1,6,8) 113.1152 -DE/DX = 0.0 ! ! A16 A(5,6,7) 117.8336 -DE/DX = 0.0 ! ! A17 A(5,6,8) 117.8429 -DE/DX = 0.0 ! ! A18 A(7,6,8) 117.9179 -DE/DX = 0.0 ! ! D1 D(2,1,5,9) 65.2331 -DE/DX = 0.0 ! ! D2 D(2,1,5,10) -65.2383 -DE/DX = 0.0 ! ! D3 D(3,1,5,9) 168.8275 -DE/DX = 0.0 ! ! D4 D(3,1,5,10) 38.3561 -DE/DX = 0.0 ! ! D5 D(4,1,5,9) -38.329 -DE/DX = 0.0 ! ! D6 D(4,1,5,10) -168.8004 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 111.3288 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -111.3213 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -138.1124 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.7625 -DE/DX = 0.0 ! ! D11 D(4,1,6,7) 0.8078 -DE/DX = 0.0 ! ! D12 D(4,1,6,8) 138.1577 -DE/DX = 0.0 ! ! D13 D(9,5,6,7) 4.9856 -DE/DX = 0.0 ! ! D14 D(9,5,6,8) -146.3762 -DE/DX = 0.0 ! ! D15 D(10,5,6,7) 146.4184 -DE/DX = 0.0 ! ! D16 D(10,5,6,8) -4.9435 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:44:38 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,-1.0175105981,0.3939720405,-0.176 8372205\Cl,-1.0066425404,-1.4199794883,1.2495663636\Cl,-3.127254382,0. 1370213183,-0.9143434717\Cl,1.0828870251,0.1401368081,-0.9415291361\C, -1.0118646958,1.9784809246,0.7889625575\C,-1.0215916632,2.2693742708,- 0.5961651966\H,-0.0984392255,2.6050143266,-1.0480107033\H,-1.951147152 6,2.6040930257,-1.0353427963\Cl,0.5011344811,2.3056392657,1.7913631001 \Cl,-2.5118647686,2.303214578,1.8116843632\\Version=EM64L-GDVRevH.01\H F=-3868.2673276\RMSD=3.956e-09\RMSF=9.897e-06\ZeroPoint=0.0394003\Ther mal=0.0503841\Dipole=-0.0018981,2.3966253,-0.0703891\DipoleDeriv=0.915 6555,-0.0022553,-0.0018379,-0.0014167,0.2335026,-0.3018918,-0.00173,-0 .3862433,0.5788837,-0.3038143,0.0026611,-0.0022576,0.0017979,-0.805454 6,0.2065133,-0.0024287,0.3525047,-0.6241855,-0.8538365,-0.0409958,-0.1 999882,-0.0753197,-0.2644872,-0.0638406,-0.2391199,-0.071842,-0.440024 6,-0.848008,0.0392002,0.2051242,0.0735495,-0.2642103,-0.0644799,0.2444 495,-0.0720556,-0.4456556,1.2964991,0.0035193,-0.0036902,0.005223,0.89 47761,0.7343142,-0.003677,0.4483846,0.8168006,-0.1216947,0.0015863,-0. 000995,-0.0008656,-0.3260295,-0.1400025,-0.0012401,0.193779,-0.296287, 0.0388916,-0.0155655,0.0148803,0.0266437,0.0529968,0.0451515,0.0372986 ,0.0106142,0.1106823,0.038198,0.015655,-0.0139701,-0.0260361,0.0529014 ,0.0454304,-0.0363084,0.0103106,0.1113889,-0.5843705,-0.2691706,-0.319 2095,-0.1577306,-0.2872742,-0.2297664,-0.2421722,-0.2411301,-0.4019523 ,-0.5775202,0.2653653,0.3219441,0.1541547,-0.2867211,-0.2314282,0.2449 282,-0.244322,-0.4096505\Polar=121.0669581,0.0395417,100.128496,-0.166 3999,3.2673657,95.0326979\PG=C01 [X(C2H2Cl5Ni1)]\NImag=0\\0.22578351,0 .00005274,0.28773515,-0.00055812,0.00842663,0.14067400,-0.01296984,0.0 0019666,-0.00016221,0.01295613,0.00021316,-0.05005369,0.03110280,-0.00 028945,0.05866883,-0.00015646,0.02822126,-0.03194923,0.00019575,-0.041 46319,0.03712483,-0.08287563,-0.01272644,-0.01961282,-0.00054613,0.002 93742,-0.00377727,0.09462680,-0.00581022,-0.01681204,-0.00077451,0.004 89986,0.00075196,0.00269638,0.01458634,0.02075371,-0.02447530,-0.00216 042,-0.02154585,-0.00443479,0.00267480,-0.00179356,0.02712779,0.002380 12,0.01993718,-0.08240543,0.01259446,0.02043088,-0.00043679,-0.0029045 9,0.00375989,-0.00838099,-0.00052324,0.00028268,0.09404441,0.00569066, -0.01674356,-0.00083270,-0.00486525,0.00073517,0.00276941,0.00051972,0 .00133558,0.00093911,-0.01444320,0.02068204,0.02528631,-0.00230691,-0. 02211319,0.00441979,0.00272336,-0.00190271,-0.00012689,0.00094524,0.00 421550,-0.02810531,0.00253131,0.02066326,-0.00603827,-0.00049056,-0.00 015796,-0.00091887,0.00002513,-0.00004638,0.00061803,0.00081970,0.0027 2302,0.00058759,-0.00083917,-0.00271505,0.22497653,-0.00020697,-0.0855 1130,-0.04078795,0.00001140,-0.00308870,0.00168987,0.00022664,0.001494 99,-0.00073508,-0.00024409,0.00149855,-0.00072454,0.00002707,0.1679324 5,-0.00010472,-0.07874011,-0.03097028,-0.00004465,0.00322557,-0.007488 69,0.00017663,-0.00138467,0.00094858,-0.00017723,-0.00138358,0.0009805 4,0.00171450,-0.00045844,0.47297224,-0.02178494,0.00043216,-0.00003335 ,0.00089185,0.00002183,0.00000885,-0.00508382,-0.00933376,-0.00034242, -0.00508073,0.00933112,0.00044108,-0.06652547,0.00018819,-0.00161284,0 .65450022,0.00002539,-0.08392198,-0.00053549,0.00005276,-0.00460691,0. 00736706,-0.00318539,-0.00551517,0.00121429,0.00320723,-0.00549788,0.0 0117510,0.00070629,-0.04502004,0.10266250,-0.00116263,0.26077260,-0.00 007353,0.05687831,-0.02595703,0.00001225,0.00256530,0.00292377,-0.0015 6650,-0.00046842,0.00231792,0.00166274,-0.00057976,0.00228959,-0.00156 223,0.02901081,-0.29122506,-0.00072801,-0.19470532,0.52633695,-0.00212 698,0.00355429,0.00024886,-0.00001078,-0.00006164,0.00018301,-0.000073 27,-0.00089941,0.00010613,-0.00105110,0.00248603,-0.00052221,0.0013936 3,0.00068576,-0.00280610,-0.27000103,-0.08299072,0.10689369,0.28472304 ,-0.01373940,-0.01304433,0.00982523,0.00069759,-0.00086206,-0.00007491 ,-0.00010018,-0.00030148,-0.00012467,0.00098607,0.00027544,-0.00106417 ,0.00076579,0.00381489,-0.00218819,-0.08740172,-0.06170000,0.04971387, 0.08636248,0.06544969,-0.00173850,-0.00193307,0.00302654,0.00011350,-0 .00036315,0.00007946,0.00016086,-0.00040676,-0.00015574,0.00031603,-0. 00093391,-0.00056798,0.02727163,0.01023387,-0.01751712,0.09752402,0.04 657031,-0.09830033,-0.11323062,-0.04998700,0.10761451,-0.00211798,-0.0 0356859,-0.00018225,-0.00001413,0.00005726,-0.00018146,-0.00104410,-0. 00249590,0.00052178,-0.00007767,0.00089528,-0.00010873,0.00104892,-0.0 0055815,0.00256592,-0.27297531,0.08342607,-0.10457245,-0.01437204,0.00 899236,-0.01151323,0.28801676,0.01389017,-0.01301730,0.00963514,-0.000 69807,-0.00086284,-0.00006556,-0.00099333,0.00027398,-0.00106010,0.000 09901,-0.00030139,-0.00012506,-0.00082401,0.00379456,-0.00216763,0.087 87903,-0.06152920,0.04841288,-0.00906727,0.00609144,-0.00385102,-0.086 82801,0.06528581,0.00180597,-0.00188667,0.00299968,-0.00011183,-0.0003 6453,0.00008378,-0.00031051,-0.00091188,-0.00056192,-0.00016095,-0.000 42069,-0.00015151,-0.02751342,0.01022899,-0.01718819,-0.09521330,0.045 33213,-0.09555924,0.01182391,-0.00396013,0.00811789,0.11083479,-0.0486 8735,0.10457305,-0.00782365,-0.00124253,-0.00808579,0.00053605,-0.0007 3342,0.00117505,0.00031002,0.00037722,0.00013633,0.00248579,0.00159797 ,0.00156947,-0.07806769,-0.00823806,-0.04235280,-0.00715782,-0.0058426 8,-0.00557998,0.00040951,0.00142633,0.00058312,0.00111643,-0.00205148, -0.00056808,0.12233265,-0.00758788,-0.00432060,-0.00798216,-0.00069141 ,-0.00034037,-0.00056488,0.00006557,0.00001798,0.00022439,0.00129250,- 0.00200094,-0.00337852,-0.01855900,-0.02247442,-0.00970233,0.00644182, 0.00351156,0.00453925,0.00042664,-0.00091214,-0.00112076,0.00052067,0. 00118377,0.00178282,0.01642479,0.02139217,-0.00667903,-0.00324405,-0.0 0698045,0.00041106,-0.00004584,0.00145054,-0.00030788,0.00031823,0.000 19951,0.00168676,-0.00241328,-0.00361095,-0.03457301,-0.00421802,-0.05 473717,-0.02263664,-0.00451817,-0.01121619,-0.00153854,0.00089209,0.00 049235,0.00110662,-0.00300459,-0.00279750,0.05756290,0.01552020,0.0727 9741,-0.00764080,0.00119780,0.00811275,0.00051250,0.00073429,-0.001160 98,0.00244908,-0.00162059,-0.00164522,0.00031492,-0.00037317,-0.000138 45,-0.07707440,0.00810822,0.04264130,-0.00678296,0.00576369,0.00551402 ,0.00110901,0.00201067,0.00051318,0.00041912,-0.00140603,-0.00058657,- 0.03414129,0.00166630,0.00496776,0.12083481,0.00747235,-0.00431036,-0. 00807698,0.00068591,-0.00034138,-0.00057544,-0.00133036,-0.00199949,-0 .00335245,-0.00006414,0.00001698,0.00022420,0.01836876,-0.02244096,-0. 00986310,-0.00639605,0.00350703,0.00463308,-0.00049616,0.00118855,0.00 179149,-0.00044101,-0.00091881,-0.00111270,-0.00171813,0.00394299,0.00 071342,-0.01608119,0.02135545,0.00669338,-0.00325497,-0.00718420,-0.00 039888,-0.00005512,0.00147180,-0.00176340,-0.00239374,-0.00356163,0.00 030452,0.00032411,0.00019745,0.03485890,-0.00423951,-0.05577485,0.0225 9261,-0.00456240,-0.01161038,-0.00115812,-0.00303212,-0.00278960,0.001 52901,0.00091329,0.00048397,-0.00444022,0.00068199,0.00440243,-0.05821 780,0.01561847,0.07436501\\-0.00000376,0.00000783,-0.00000745,0.000006 30,-0.00001141,0.00002062,0.00000629,0.00000396,0.00000119,-0.00000678 ,-0.00000274,0.00001489,0.00001956,0.00000419,-0.00000606,-0.00002379, 0.00000626,-0.00000998,0.00000857,-0.00001540,0.00000409,0.00000777,-0 .00000530,-0.00000155,-0.00000969,0.00000618,-0.00000674,-0.00000448,0 .00000644,-0.00000902\\\@ The archive entry for this job was punched. We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 2 minutes 34.9 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:44:38 2010.