Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001162 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-5.831775D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3053 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2309 -DE/DX = 0.0 ! ! R3 R(1,4) 2.231 -DE/DX = 0.0 ! ! R4 R(1,5) 1.8453 -DE/DX = 0.0 ! ! R5 R(1,6) 1.9048 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4482 -DE/DX = 0.0 ! ! R7 R(5,9) 1.8305 -DE/DX = 0.0 ! ! R8 R(5,10) 1.8308 -DE/DX = 0.0 ! ! R9 R(6,7) 1.8477 -DE/DX = -0.0001 ! ! R10 R(6,8) 1.8474 -DE/DX = 0.0 ! ! A1 A(2,1,3) 94.1184 -DE/DX = 0.0 ! ! A2 A(2,1,4) 94.0951 -DE/DX = 0.0 ! ! A3 A(2,1,5) 102.3465 -DE/DX = 0.0 ! ! A4 A(2,1,6) 147.745 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.2194 -DE/DX = 0.0 ! ! A6 A(3,1,6) 97.8501 -DE/DX = 0.0 ! ! A7 A(4,1,5) 110.2909 -DE/DX = 0.0 ! ! A8 A(4,1,6) 97.8916 -DE/DX = 0.0 ! ! A9 A(1,5,9) 116.1428 -DE/DX = 0.0 ! ! A10 A(1,5,10) 116.0898 -DE/DX = 0.0 ! ! A11 A(6,5,9) 120.1087 -DE/DX = 0.0 ! ! A12 A(6,5,10) 120.0658 -DE/DX = 0.0 ! ! A13 A(9,5,10) 109.7518 -DE/DX = 0.0 ! ! A14 A(1,6,7) 122.1885 -DE/DX = 0.0 ! ! A15 A(1,6,8) 122.2138 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.1263 -DE/DX = 0.0 ! ! A17 A(5,6,8) 118.1151 -DE/DX = 0.0 ! ! A18 A(7,6,8) 106.4723 -DE/DX = 0.0 ! ! D1 D(2,1,5,9) -65.6217 -DE/DX = 0.0 ! ! D2 D(2,1,5,10) 65.6411 -DE/DX = 0.0 ! ! D3 D(3,1,5,9) 33.5251 -DE/DX = 0.0 ! ! D4 D(3,1,5,10) 164.7879 -DE/DX = 0.0 ! ! D5 D(4,1,5,9) -164.7629 -DE/DX = 0.0 ! ! D6 D(4,1,5,10) -33.5001 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 108.7779 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -108.7923 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -140.4706 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 1.9593 -DE/DX = 0.0 ! ! D11 D(4,1,6,7) -1.9991 -DE/DX = 0.0 ! ! D12 D(4,1,6,8) 140.4308 -DE/DX = 0.0 ! ! D13 D(9,5,6,7) 136.2216 -DE/DX = 0.0 ! ! D14 D(9,5,6,8) 5.67 -DE/DX = 0.0 ! ! D15 D(10,5,6,7) -5.6913 -DE/DX = 0.0 ! ! D16 D(10,5,6,8) -136.2428 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.221 Angstoms. Leave Link 103 at Sat Feb 6 19:57:42 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 -1.023975 0.325392 -0.202841 2 17 0 -0.990481 -1.249149 1.480616 3 17 0 -3.101707 -0.171470 -0.845621 4 17 0 1.030398 -0.165564 -0.921073 5 6 0 -1.010203 1.911537 0.740093 6 6 0 -1.036154 2.168100 -0.684931 7 17 0 0.429199 2.995640 -1.447817 8 17 0 -2.530548 2.990625 -1.394368 9 17 0 -2.489504 2.255164 1.762091 10 17 0 0.504633 2.260060 1.707371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305283 0.000000 3 Cl 2.230921 3.321151 0.000000 4 Cl 2.230996 3.320576 4.132798 0.000000 5 C 1.845310 3.246336 3.350790 3.352294 0.000000 6 C 1.904765 4.045895 3.125047 3.126082 1.448168 7 Cl 3.285103 5.348780 4.781268 3.260692 2.834450 8 Cl 3.285265 5.349115 3.259784 4.781828 2.834044 9 Cl 3.119736 3.821847 3.614347 5.044701 1.830544 10 Cl 3.119053 3.821169 5.043391 3.615079 1.830799 6 7 8 9 10 6 C 0.000000 7 Cl 1.847722 0.000000 8 Cl 1.847448 2.960235 0.000000 9 Cl 2.847406 4.401209 3.241268 0.000000 10 Cl 2.847031 3.240676 4.400777 2.994641 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4693036 0.4202079 0.3762740 Leave Link 202 at Sat Feb 6 19:57:42 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 -- -298.04884-100.74287-100.74282-100.72904-100.72892 Alpha occ. eigenvalues -- -100.66042-100.66029-100.63411 -35.68873 -31.04389 Alpha occ. eigenvalues -- -31.04039 -31.02896 -10.19022 -10.17182 -9.30978 Alpha occ. eigenvalues -- -9.30964 -9.29619 -9.29577 -9.22655 -9.22608 Alpha occ. eigenvalues -- -9.19916 -7.08374 -7.08364 -7.07074 -7.07056 Alpha occ. eigenvalues -- -7.07041 -7.07026 -7.07021 -7.07016 -7.05724 Alpha occ. eigenvalues -- -7.05709 -7.05701 -7.05679 -6.99658 -6.99653 Alpha occ. eigenvalues -- -6.98975 -6.98953 -6.98807 -6.98785 -6.96893 Alpha occ. eigenvalues -- -6.96280 -6.96151 -4.02616 -2.59880 -2.59637 Alpha occ. eigenvalues -- -2.57129 -0.83929 -0.77531 -0.73969 -0.71503 Alpha occ. eigenvalues -- -0.66003 -0.65054 -0.64717 -0.61847 -0.46059 Alpha occ. eigenvalues -- -0.39756 -0.39312 -0.35446 -0.31625 -0.29292 Alpha occ. eigenvalues -- -0.26742 -0.25938 -0.24886 -0.24501 -0.23872 Alpha occ. eigenvalues -- -0.23245 -0.22716 -0.22477 -0.22110 -0.21259 Alpha occ. eigenvalues -- -0.21050 -0.19353 -0.18993 -0.17756 -0.17546 Alpha occ. eigenvalues -- -0.15645 -0.15436 -0.14412 -0.13928 -0.12972 Alpha virt. eigenvalues -- -0.05098 0.01158 0.04492 0.06810 0.10817 Alpha virt. eigenvalues -- 0.16685 0.19578 0.20568 0.20824 0.21416 Alpha virt. eigenvalues -- 0.27393 0.33845 0.36240 0.37091 0.40991 Alpha virt. eigenvalues -- 0.58697 0.58896 0.59249 0.61060 0.61846 Alpha virt. eigenvalues -- 0.64911 0.65885 0.66147 0.66948 0.68960 Alpha virt. eigenvalues -- 0.70758 0.71706 0.72870 0.76399 0.77699 Alpha virt. eigenvalues -- 0.81227 0.82194 0.83218 0.84211 0.85125 Alpha virt. eigenvalues -- 0.88339 0.88443 0.91250 0.91304 0.93178 Alpha virt. eigenvalues -- 0.93641 0.96164 0.97996 0.98637 1.01153 Alpha virt. eigenvalues -- 1.04171 1.07864 1.10227 1.27050 1.83263 Alpha virt. eigenvalues -- 1.92312 1.98288 3.15259 3.20087 3.20213 Alpha virt. eigenvalues -- 3.31130 3.33848 23.64246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.142842 0.246769 0.182885 0.183012 -0.180296 -0.104618 2 Cl 0.246769 17.232161 -0.037675 -0.037724 -0.015233 -0.001875 3 Cl 0.182885 -0.037675 17.228718 -0.004584 -0.014178 -0.011860 4 Cl 0.183012 -0.037724 -0.004584 17.228637 -0.014158 -0.011814 5 C -0.180296 -0.015233 -0.014178 -0.014158 6.980070 -0.283129 6 C -0.104618 -0.001875 -0.011860 -0.011814 -0.283129 6.789794 7 Cl -0.055039 0.000001 0.000582 -0.014927 -0.052658 0.147886 8 Cl -0.055036 0.000001 -0.014973 0.000579 -0.052726 0.147796 9 Cl -0.069946 -0.002999 -0.000624 -0.000037 0.141966 -0.045493 10 Cl -0.069878 -0.003008 -0.000036 -0.000640 0.141926 -0.045551 7 8 9 10 1 Ni -0.055039 -0.055036 -0.069946 -0.069878 2 Cl 0.000001 0.000001 -0.002999 -0.003008 3 Cl 0.000582 -0.014973 -0.000624 -0.000036 4 Cl -0.014927 0.000579 -0.000037 -0.000640 5 C -0.052658 -0.052726 0.141966 0.141926 6 C 0.147886 0.147796 -0.045493 -0.045551 7 Cl 16.953069 -0.081164 0.001599 0.002920 8 Cl -0.081164 16.953031 0.002954 0.001604 9 Cl 0.001599 0.002954 16.897586 -0.072518 10 Cl 0.002920 0.001604 -0.072518 16.897929 Mulliken atomic charges: 1 1 Ni 0.779305 2 Cl -0.380417 3 Cl -0.328255 4 Cl -0.328344 5 C -0.651585 6 C -0.581135 7 Cl 0.097731 8 Cl 0.097934 9 Cl 0.147513 10 Cl 0.147252 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.779305 2 Cl -0.380417 3 Cl -0.328255 4 Cl -0.328344 5 C -0.651585 6 C -0.581135 7 Cl 0.097731 8 Cl 0.097934 9 Cl 0.147513 10 Cl 0.147252 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 4807.5749 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8961 Y= 0.1503 Z= 0.0179 Tot= 4.8984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -140.9511 YY= -132.4921 ZZ= -128.9160 XY= -0.0502 XZ= 0.1010 YZ= 5.9510 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8313 YY= 1.6276 ZZ= 5.2037 XY= -0.0502 XZ= 0.1010 YZ= 5.9510 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 422.4664 YYY= -452.0635 ZZZ= -7.0872 XYY= 135.4156 XXY= -142.1175 XXZ= 12.1516 XZZ= 131.1356 YZZ= -145.1925 YYZ= 0.9057 XYZ= -6.1107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2398.0051 YYYY= -2839.6963 ZZZZ= -1266.7393 XXXY= 438.0069 XXXZ= -34.4989 YYYX= 464.6108 YYYZ= 121.4049 ZZZX= 8.9086 ZZZY= 108.5484 XXYY= -844.6614 XXZZ= -588.9004 YYZZ= -689.8141 XXYZ= 43.4383 YYXZ= -0.6904 ZZXY= 149.1383 N-N= 1.884017508343D+03 E-N=-1.516837724177D+04 KE= 4.766049152480D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:57:42 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-CX1-50-4-2\FOpt\RB3LYP\3-21G\C2Cl7Ni1(1-)\CSY07\06-Feb-2010\0 \\#p b3lyp/3-21g geom=connectivity opt(maxcycle=50) freq nosymm\\Initi al opt and freq check\\-1,1\Ni,-1.0239746171,0.3253921355,-0.202841241 2\Cl,-0.9904812889,-1.2491492748,1.4806162035\Cl,-3.1017067851,-0.1714 702953,-0.8456206191\Cl,1.030398457,-0.165564275,-0.9210731183\C,-1.01 02030313,1.9115367146,0.7400929012\C,-1.0361535508,2.1680996574,-0.684 9305406\Cl,0.4291994378,2.9956395345,-1.4478172969\Cl,-2.5305484757,2. 9906252906,-1.3943678047\Cl,-2.4895042804,2.2551642405,1.7620906563\Cl ,0.5046332146,2.260059622,1.7073708099\\Version=EM64L-GDVRevH.01\HF=-4 783.0303018\RMSD=8.473e-09\RMSF=2.983e-05\Dipole=-0.0046593,2.2596316, 0.0124199\Quadrupole=-5.078937,1.2100876,3.8688493,-0.0373119,0.075125 2,4.424439\PG=C01 [X(C2Cl7Ni1)]\\@ The archive entry for this job was punched. SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Leave Link 9999 at Sat Feb 6 19:57:42 2010, MaxMem= 33554432 cpu: 0.0 Job cpu time: 0 days 0 hours 28 minutes 38.9 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:57:42 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 19:57:42 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/9.chk Charge = -1 Multiplicity = 1 Ni,0,-1.0239746171,0.3253921355,-0.2028412412 Cl,0,-0.9904812889,-1.2491492748,1.4806162035 Cl,0,-3.1017067851,-0.1714702953,-0.8456206191 Cl,0,1.030398457,-0.165564275,-0.9210731183 C,0,-1.0102030313,1.9115367146,0.7400929012 C,0,-1.0361535508,2.1680996574,-0.6849305406 Cl,0,0.4291994378,2.9956395345,-1.4478172969 Cl,0,-2.5305484757,2.9906252906,-1.3943678047 Cl,0,-2.4895042804,2.2551642405,1.7620906563 Cl,0,0.5046332146,2.260059622,1.7073708099 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 58 35 35 35 12 12 35 35 35 35 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 34.9688527 34.9688527 34.9688527 34.9688527 NucSpn= 0 3 3 3 0 0 3 3 3 3 AtZEff= -25.4800000 -14.2400000 -14.2400000 -14.2400000 -3.6000000 -3.6000000 -14.2400000 -14.2400000 -14.2400000 -14.2400000 NQMom= 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 0.0000000 -8.1650000 -8.1650000 -8.1650000 -8.1650000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 0.0000000 0.8218740 0.8218740 0.8218740 0.8218740 Leave Link 101 at Sat Feb 6 19:57:42 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) 2.3053 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.2309 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.231 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.8453 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.9048 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4482 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.8305 calculate D2E/DX2 analytically ! ! R8 R(5,10) 1.8308 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.8477 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.8474 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 94.1184 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 94.0951 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 102.3465 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 147.745 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.2194 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 97.8501 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 110.2909 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 97.8916 calculate D2E/DX2 analytically ! ! A9 A(1,5,9) 116.1428 calculate D2E/DX2 analytically ! ! A10 A(1,5,10) 116.0898 calculate D2E/DX2 analytically ! ! A11 A(6,5,9) 120.1087 calculate D2E/DX2 analytically ! ! A12 A(6,5,10) 120.0658 calculate D2E/DX2 analytically ! ! A13 A(9,5,10) 109.7518 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 122.1885 calculate D2E/DX2 analytically ! ! A15 A(1,6,8) 122.2138 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 118.1263 calculate D2E/DX2 analytically ! ! A17 A(5,6,8) 118.1151 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 106.4723 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,9) -65.6217 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,10) 65.6411 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,9) 33.5251 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,10) 164.7879 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,9) -164.7629 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,10) -33.5001 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 108.7779 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -108.7923 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -140.4706 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 1.9593 calculate D2E/DX2 analytically ! ! D11 D(4,1,6,7) -1.9991 calculate D2E/DX2 analytically ! ! D12 D(4,1,6,8) 140.4308 calculate D2E/DX2 analytically ! ! D13 D(9,5,6,7) 136.2216 calculate D2E/DX2 analytically ! ! D14 D(9,5,6,8) 5.67 calculate D2E/DX2 analytically ! ! D15 D(10,5,6,7) -5.6913 calculate D2E/DX2 analytically ! ! D16 D(10,5,6,8) -136.2428 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 19:57:42 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 -1.023975 0.325392 -0.202841 2 17 0 -0.990481 -1.249149 1.480616 3 17 0 -3.101707 -0.171470 -0.845621 4 17 0 1.030398 -0.165564 -0.921073 5 6 0 -1.010203 1.911537 0.740093 6 6 0 -1.036154 2.168100 -0.684931 7 17 0 0.429199 2.995640 -1.447817 8 17 0 -2.530548 2.990625 -1.394368 9 17 0 -2.489504 2.255164 1.762091 10 17 0 0.504633 2.260060 1.707371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305283 0.000000 3 Cl 2.230921 3.321151 0.000000 4 Cl 2.230996 3.320576 4.132798 0.000000 5 C 1.845310 3.246336 3.350790 3.352294 0.000000 6 C 1.904765 4.045895 3.125047 3.126082 1.448168 7 Cl 3.285103 5.348780 4.781268 3.260692 2.834450 8 Cl 3.285265 5.349115 3.259784 4.781828 2.834044 9 Cl 3.119736 3.821847 3.614347 5.044701 1.830544 10 Cl 3.119053 3.821169 5.043391 3.615079 1.830799 6 7 8 9 10 6 C 0.000000 7 Cl 1.847722 0.000000 8 Cl 1.847448 2.960235 0.000000 9 Cl 2.847406 4.401209 3.241268 0.000000 10 Cl 2.847031 3.240676 4.400777 2.994641 0.000000 Symmetry turned off by external request. Stoichiometry C2Cl7Ni(1-) Framework group C1[X(C2Cl7Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4693036 0.4202079 0.3762740 Leave Link 202 at Sat Feb 6 19:57:42 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. 138 basis functions, 276 primitive gaussians, 138 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1884.0175083431 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 19:57:42 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= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 623 NPtTot= 82486 NUsed= 86990 NTot= 87022 NSgBfM= 132 132 132 132 132 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:57:43 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 19:57:43 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/9.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 19:57:43 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. 86887 words used for storage of precomputed grid. IEnd= 163841 IEndB= 163841 NGot= 33554432 MDV= 33426414 LenX= 33426414 LenY= 33406929 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4783.03030177576 DIIS: error= 1.96D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4783.03030177576 IErMin= 1 ErrMin= 1.96D-08 ErrMax= 1.96D-08 EMaxC= 1.00D-01 BMatC= 2.60D-14 BMatP= 2.60D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.75D-09 MaxDP=1.45D-07 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4783.03030178 A.U. after 1 cycles Convg = 0.6746D-08 -V/T = 2.0036 KE= 4.766049162401D+03 PE=-1.516837725169D+04 EE= 3.735280279173D+03 Leave Link 502 at Sat Feb 6 19:57:46 2010, MaxMem= 33554432 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 80 NBE= 80 NFC= 0 NFV= 0 NROrb= 138 NOA= 80 NOB= 80 NVA= 58 NVB= 58 **** Warning!!: The largest alpha MO coefficient is 0.11227349D+02 **** Warning!!: The smallest alpha delta epsilon is 0.78741186D-01 Leave Link 801 at Sat Feb 6 19:57:46 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 19:57:46 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 19:57:46 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 19:58:32 2010, MaxMem= 33554432 cpu: 46.1 (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. Solving linear equations simultaneously, MaxMat= 0. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 33 IRICut= 82 DoRegI=F DoRafI=T ISym2E= 0 JSym2E=0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. 30 vectors produced by pass 0 Test12= 1.41D-14 3.03D-09 XBig12= 3.11D+02 8.89D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.41D-14 3.03D-09 XBig12= 1.90D+02 4.11D+00. 30 vectors produced by pass 2 Test12= 1.41D-14 3.03D-09 XBig12= 4.25D+00 4.23D-01. 30 vectors produced by pass 3 Test12= 1.41D-14 3.03D-09 XBig12= 4.67D-02 4.23D-02. 30 vectors produced by pass 4 Test12= 1.41D-14 3.03D-09 XBig12= 1.95D-04 2.54D-03. 30 vectors produced by pass 5 Test12= 1.41D-14 3.03D-09 XBig12= 5.41D-07 1.51D-04. 23 vectors produced by pass 6 Test12= 1.41D-14 3.03D-09 XBig12= 1.15D-09 6.63D-06. 5 vectors produced by pass 7 Test12= 1.41D-14 3.03D-09 XBig12= 1.66D-12 2.95D-07. 3 vectors produced by pass 8 Test12= 1.41D-14 3.03D-09 XBig12= 2.87D-15 1.50D-08. Inverted reduced A of dimension 211 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.85 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 19:59:58 2010, MaxMem= 33554432 cpu: 85.2 (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 -- -298.04884-100.74287-100.74282-100.72904-100.72892 Alpha occ. eigenvalues -- -100.66042-100.66029-100.63411 -35.68873 -31.04389 Alpha occ. eigenvalues -- -31.04039 -31.02896 -10.19022 -10.17182 -9.30978 Alpha occ. eigenvalues -- -9.30964 -9.29619 -9.29577 -9.22655 -9.22608 Alpha occ. eigenvalues -- -9.19916 -7.08374 -7.08364 -7.07074 -7.07056 Alpha occ. eigenvalues -- -7.07041 -7.07026 -7.07021 -7.07016 -7.05724 Alpha occ. eigenvalues -- -7.05709 -7.05701 -7.05679 -6.99658 -6.99653 Alpha occ. eigenvalues -- -6.98975 -6.98953 -6.98807 -6.98785 -6.96893 Alpha occ. eigenvalues -- -6.96280 -6.96151 -4.02616 -2.59880 -2.59637 Alpha occ. eigenvalues -- -2.57129 -0.83929 -0.77531 -0.73969 -0.71503 Alpha occ. eigenvalues -- -0.66003 -0.65054 -0.64717 -0.61847 -0.46059 Alpha occ. eigenvalues -- -0.39756 -0.39312 -0.35446 -0.31625 -0.29292 Alpha occ. eigenvalues -- -0.26742 -0.25938 -0.24886 -0.24501 -0.23872 Alpha occ. eigenvalues -- -0.23245 -0.22716 -0.22477 -0.22110 -0.21259 Alpha occ. eigenvalues -- -0.21050 -0.19353 -0.18993 -0.17756 -0.17546 Alpha occ. eigenvalues -- -0.15645 -0.15436 -0.14412 -0.13928 -0.12972 Alpha virt. eigenvalues -- -0.05098 0.01158 0.04492 0.06810 0.10817 Alpha virt. eigenvalues -- 0.16685 0.19578 0.20568 0.20824 0.21416 Alpha virt. eigenvalues -- 0.27393 0.33845 0.36240 0.37091 0.40991 Alpha virt. eigenvalues -- 0.58697 0.58896 0.59249 0.61060 0.61846 Alpha virt. eigenvalues -- 0.64911 0.65885 0.66147 0.66948 0.68960 Alpha virt. eigenvalues -- 0.70758 0.71706 0.72870 0.76399 0.77699 Alpha virt. eigenvalues -- 0.81227 0.82194 0.83218 0.84211 0.85125 Alpha virt. eigenvalues -- 0.88339 0.88443 0.91250 0.91304 0.93178 Alpha virt. eigenvalues -- 0.93641 0.96164 0.97996 0.98637 1.01153 Alpha virt. eigenvalues -- 1.04171 1.07864 1.10227 1.27050 1.83263 Alpha virt. eigenvalues -- 1.92312 1.98288 3.15259 3.20087 3.20213 Alpha virt. eigenvalues -- 3.31130 3.33848 23.64246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.142843 0.246769 0.182885 0.183012 -0.180296 -0.104618 2 Cl 0.246769 17.232161 -0.037675 -0.037724 -0.015233 -0.001875 3 Cl 0.182885 -0.037675 17.228718 -0.004584 -0.014178 -0.011860 4 Cl 0.183012 -0.037724 -0.004584 17.228637 -0.014158 -0.011814 5 C -0.180296 -0.015233 -0.014178 -0.014158 6.980069 -0.283129 6 C -0.104618 -0.001875 -0.011860 -0.011814 -0.283129 6.789794 7 Cl -0.055039 0.000001 0.000582 -0.014927 -0.052658 0.147886 8 Cl -0.055036 0.000001 -0.014973 0.000579 -0.052726 0.147796 9 Cl -0.069946 -0.002999 -0.000624 -0.000037 0.141966 -0.045493 10 Cl -0.069878 -0.003008 -0.000036 -0.000640 0.141926 -0.045551 7 8 9 10 1 Ni -0.055039 -0.055036 -0.069946 -0.069878 2 Cl 0.000001 0.000001 -0.002999 -0.003008 3 Cl 0.000582 -0.014973 -0.000624 -0.000036 4 Cl -0.014927 0.000579 -0.000037 -0.000640 5 C -0.052658 -0.052726 0.141966 0.141926 6 C 0.147886 0.147796 -0.045493 -0.045551 7 Cl 16.953068 -0.081164 0.001599 0.002920 8 Cl -0.081164 16.953031 0.002954 0.001604 9 Cl 0.001599 0.002954 16.897585 -0.072518 10 Cl 0.002920 0.001604 -0.072518 16.897929 Mulliken atomic charges: 1 1 Ni 0.779303 2 Cl -0.380417 3 Cl -0.328255 4 Cl -0.328344 5 C -0.651585 6 C -0.581135 7 Cl 0.097732 8 Cl 0.097934 9 Cl 0.147513 10 Cl 0.147252 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.779303 2 Cl -0.380417 3 Cl -0.328255 4 Cl -0.328344 5 C -0.651585 6 C -0.581135 7 Cl 0.097732 8 Cl 0.097934 9 Cl 0.147513 10 Cl 0.147252 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 Ni 0.456188 2 Cl -0.536300 3 Cl -0.439315 4 Cl -0.439604 5 C 0.847532 6 C 0.557407 7 Cl -0.351483 8 Cl -0.351372 9 Cl -0.371461 10 Cl -0.371592 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ni 0.456188 2 Cl -0.536300 3 Cl -0.439315 4 Cl -0.439604 5 C 0.847532 6 C 0.557407 7 Cl -0.351483 8 Cl -0.351372 9 Cl -0.371461 10 Cl -0.371592 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 4807.5749 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8961 Y= 0.1503 Z= 0.0179 Tot= 4.8984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -140.9510 YY= -132.4921 ZZ= -128.9160 XY= -0.0502 XZ= 0.1010 YZ= 5.9510 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8313 YY= 1.6276 ZZ= 5.2037 XY= -0.0502 XZ= 0.1010 YZ= 5.9510 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 422.4664 YYY= -452.0634 ZZZ= -7.0872 XYY= 135.4156 XXY= -142.1175 XXZ= 12.1516 XZZ= 131.1356 YZZ= -145.1925 YYZ= 0.9057 XYZ= -6.1107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2398.0050 YYYY= -2839.6961 ZZZZ= -1266.7392 XXXY= 438.0069 XXXZ= -34.4989 YYYX= 464.6108 YYYZ= 121.4049 ZZZX= 8.9085 ZZZY= 108.5484 XXYY= -844.6613 XXZZ= -588.9004 YYZZ= -689.8141 XXYZ= 43.4383 YYXZ= -0.6905 ZZXY= 149.1383 N-N= 1.884017508343D+03 E-N=-1.516837728104D+04 KE= 4.766049162401D+03 Exact polarizability: 146.977 -0.217 130.214 -0.507 -12.255 118.368 Approx polarizability: 274.220 -0.397 205.132 -1.471 -24.662 191.869 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:59:58 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 19:59:58 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 19:59:58 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 20:01:16 2010, MaxMem= 33554432 cpu: 77.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.92625650D+00 5.91245276D-02 7.05157179D-03 Polarizability= 1.46977257D+02-2.16684999D-01 1.30213521D+02 -5.06898080D-01-1.22549868D+01 1.18367778D+02 Full mass-weighted force constant matrix: Low frequencies --- -9.6565 -3.1291 -0.0074 -0.0072 -0.0042 3.8218 Low frequencies --- 41.0146 84.4327 102.9578 Diagonal vibrational polarizability: 23.2800652 21.3107114 17.6718407 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 -- 40.9874 84.4269 102.9577 Red. masses -- 34.2889 34.9987 34.9546 Frc consts -- 0.0339 0.1470 0.2183 IR Inten -- 0.3147 0.2275 0.0002 Atom AN X Y Z X Y Z X Y Z 1 28 0.05 0.00 0.00 0.00 0.01 -0.09 0.01 0.00 0.00 2 17 0.32 0.00 0.00 0.01 0.59 0.47 -0.21 0.00 0.00 3 17 -0.10 0.07 0.46 0.12 -0.19 -0.32 0.08 -0.18 -0.05 4 17 -0.12 -0.07 -0.46 -0.13 -0.19 -0.31 0.08 0.18 0.05 5 6 -0.17 0.00 0.00 0.00 -0.07 0.03 -0.03 0.00 0.00 6 6 0.06 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 7 17 0.16 0.09 0.27 0.01 0.08 0.12 -0.13 0.32 0.11 8 17 0.15 -0.09 -0.28 -0.01 0.08 0.12 -0.13 -0.32 -0.11 9 17 -0.23 0.15 -0.15 -0.01 -0.18 0.03 0.15 0.53 0.04 10 17 -0.22 -0.15 0.16 0.02 -0.18 0.02 0.15 -0.53 -0.05 4 5 6 A A A Frequencies -- 123.1733 130.5778 142.4764 Red. masses -- 35.5360 34.1543 36.0187 Frc consts -- 0.3177 0.3431 0.4308 IR Inten -- 0.1921 2.8729 1.0281 Atom AN X Y Z X Y Z X Y Z 1 28 -0.17 0.00 0.00 0.00 -0.04 -0.16 0.27 0.00 0.00 2 17 0.53 0.00 -0.01 0.00 0.26 0.12 -0.03 0.00 0.00 3 17 -0.07 -0.23 -0.17 -0.22 0.24 0.34 0.26 0.38 0.04 4 17 -0.07 0.23 0.17 0.23 0.24 0.33 0.26 -0.37 -0.05 5 6 -0.05 0.00 0.00 0.00 -0.14 -0.15 -0.14 0.00 0.00 6 6 -0.04 0.00 0.00 0.00 -0.01 -0.15 -0.09 0.00 0.00 7 17 0.04 -0.33 -0.18 -0.02 0.09 -0.10 -0.24 -0.07 -0.28 8 17 0.04 0.32 0.18 0.02 0.09 -0.10 -0.23 0.07 0.29 9 17 -0.09 0.30 -0.13 -0.01 -0.40 -0.11 -0.20 0.19 -0.13 10 17 -0.08 -0.30 0.13 0.01 -0.40 -0.11 -0.19 -0.20 0.13 7 8 9 A A A Frequencies -- 155.5588 160.2166 189.7051 Red. masses -- 34.8261 34.5621 35.0942 Frc consts -- 0.4965 0.5227 0.7441 IR Inten -- 0.1258 0.0461 0.3102 Atom AN X Y Z X Y Z X Y Z 1 28 -0.09 0.00 0.01 0.00 -0.03 0.13 0.00 0.33 -0.08 2 17 0.50 0.00 0.00 -0.01 0.01 0.18 0.00 0.25 -0.35 3 17 -0.11 0.40 -0.31 0.02 0.45 -0.25 0.06 -0.18 0.10 4 17 -0.09 -0.37 0.30 -0.03 0.48 -0.27 -0.06 -0.18 0.11 5 6 -0.08 0.00 0.00 0.01 -0.04 0.11 0.00 0.22 0.10 6 6 -0.09 -0.01 0.00 0.01 -0.13 0.07 0.00 0.22 0.07 7 17 -0.09 0.17 0.20 -0.02 -0.35 -0.14 0.04 -0.16 -0.26 8 17 -0.09 -0.19 -0.21 0.03 -0.34 -0.14 -0.05 -0.16 -0.26 9 17 0.05 0.02 0.18 0.02 -0.07 0.16 0.06 -0.14 0.36 10 17 0.04 -0.02 -0.17 -0.02 -0.07 0.17 -0.04 -0.14 0.36 10 11 12 A A A Frequencies -- 201.7557 202.9460 240.8742 Red. masses -- 30.2695 36.3676 35.3635 Frc consts -- 0.7260 0.8825 1.2089 IR Inten -- 2.2768 2.8021 2.3937 Atom AN X Y Z X Y Z X Y Z 1 28 0.08 0.00 0.00 0.01 0.11 0.35 0.00 -0.25 -0.15 2 17 -0.07 0.00 0.00 0.00 -0.31 0.19 0.00 -0.12 0.20 3 17 0.19 -0.05 0.04 0.26 -0.03 -0.04 -0.15 -0.05 -0.05 4 17 0.19 0.05 -0.05 -0.26 -0.03 -0.03 0.15 -0.05 -0.05 5 6 -0.36 0.00 0.01 0.00 0.18 -0.01 0.00 -0.18 -0.07 6 6 -0.28 0.00 0.01 0.00 0.20 0.00 0.00 -0.14 -0.11 7 17 -0.01 -0.31 0.24 -0.13 0.27 -0.29 -0.20 0.25 -0.22 8 17 -0.02 0.31 -0.23 0.12 0.28 -0.30 0.19 0.25 -0.23 9 17 -0.09 0.07 0.43 -0.13 -0.24 -0.04 0.31 0.12 0.33 10 17 -0.10 -0.07 -0.42 0.13 -0.24 -0.06 -0.30 0.12 0.34 13 14 15 A A A Frequencies -- 287.4427 305.2272 320.1914 Red. masses -- 32.4686 31.4891 32.2687 Frc consts -- 1.5806 1.7284 1.9492 IR Inten -- 0.0422 4.9407 14.8512 Atom AN X Y Z X Y Z X Y Z 1 28 -0.01 0.00 0.00 0.00 0.03 -0.15 0.00 -0.20 -0.01 2 17 0.01 0.00 0.00 0.00 -0.18 0.18 -0.01 0.29 -0.30 3 17 -0.04 -0.02 -0.02 0.34 0.09 0.10 0.42 0.09 0.13 4 17 -0.04 0.02 0.02 -0.34 0.08 0.11 -0.41 0.09 0.15 5 6 -0.21 0.00 0.00 -0.01 0.04 -0.30 0.00 -0.26 0.04 6 6 0.25 0.00 0.00 -0.01 0.08 -0.28 0.00 -0.30 0.04 7 17 0.31 0.25 -0.33 0.35 0.00 0.03 -0.32 0.00 0.04 8 17 0.32 -0.25 0.32 -0.35 0.00 0.05 0.32 0.00 0.03 9 17 -0.27 0.04 0.33 0.33 -0.04 -0.02 0.05 0.03 -0.03 10 17 -0.28 -0.04 -0.32 -0.33 -0.04 -0.01 -0.05 0.03 -0.03 16 17 18 A A A Frequencies -- 345.4382 381.1318 418.8505 Red. masses -- 39.5865 37.8704 45.5737 Frc consts -- 2.7832 3.2412 4.7107 IR Inten -- 31.5159 26.5574 38.8687 Atom AN X Y Z X Y Z X Y Z 1 28 0.01 -0.19 0.52 0.00 0.38 0.06 0.68 0.00 -0.01 2 17 -0.01 0.33 -0.37 0.00 -0.11 0.09 -0.03 0.00 0.00 3 17 -0.14 -0.03 -0.09 -0.10 -0.05 -0.03 -0.47 -0.10 -0.14 4 17 0.14 -0.02 -0.10 0.10 -0.05 -0.04 -0.47 0.10 0.16 5 6 0.00 0.05 -0.23 0.00 0.11 -0.07 -0.06 0.00 0.00 6 6 0.00 -0.06 -0.22 0.00 0.00 0.03 -0.03 0.00 0.00 7 17 0.20 0.09 -0.02 -0.37 -0.14 0.16 -0.04 -0.06 0.02 8 17 -0.20 0.09 -0.01 0.37 -0.14 0.14 -0.05 0.06 -0.02 9 17 0.29 -0.07 -0.07 0.41 -0.09 -0.21 -0.02 0.03 0.03 10 17 -0.29 -0.07 -0.06 -0.41 -0.09 -0.19 -0.02 -0.03 -0.03 19 20 21 A A A Frequencies -- 576.5677 613.0716 712.9369 Red. masses -- 13.5531 14.1145 13.7013 Frc consts -- 2.6545 3.1256 4.1031 IR Inten -- 15.6531 50.1788 168.0027 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.12 -0.03 0.00 -0.15 -0.02 -0.01 0.00 0.00 2 17 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 17 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.06 0.28 -0.01 0.71 -0.43 0.69 0.01 0.00 6 6 0.01 0.66 0.65 0.00 0.43 -0.21 0.67 -0.01 -0.01 7 17 0.02 -0.02 -0.05 -0.10 -0.06 0.08 -0.10 -0.05 0.06 8 17 -0.02 -0.02 -0.05 0.10 -0.06 0.07 -0.11 0.05 -0.05 9 17 0.09 0.00 -0.09 -0.04 -0.02 0.05 -0.12 0.02 0.08 10 17 -0.09 0.00 -0.08 0.04 -0.02 0.05 -0.12 -0.03 -0.08 22 23 24 A A A Frequencies -- 720.9635 795.9534 1216.4048 Red. masses -- 12.6606 12.5088 12.1196 Frc consts -- 3.8773 4.6692 10.5656 IR Inten -- 144.2264 0.4748 37.7546 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.05 -0.05 0.01 0.00 0.00 0.00 -0.04 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 0.68 0.43 0.68 0.00 -0.01 0.01 0.01 0.70 6 6 -0.01 -0.51 0.26 -0.72 0.00 0.01 -0.01 0.29 -0.65 7 17 0.04 0.04 -0.03 0.06 0.03 -0.01 -0.02 -0.01 0.01 8 17 -0.04 0.04 -0.02 0.06 -0.03 0.01 0.02 -0.01 0.01 9 17 0.05 -0.03 -0.05 -0.07 0.02 0.02 0.02 -0.01 -0.02 10 17 -0.05 -0.03 -0.04 -0.07 -0.02 -0.02 -0.02 -0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 28 and mass 57.93535 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Atom 9 has atomic number 17 and mass 34.96885 Atom 10 has atomic number 17 and mass 34.96885 Molecular mass: 326.71732 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3845.573024294.876444796.34904 X -0.00855 0.99981 0.01725 Y 0.94304 0.00233 0.33267 Z -0.33257 -0.01911 0.94289 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02252 0.02017 0.01806 Rotational constants (GHZ): 0.46930 0.42021 0.37627 Zero-point vibrational energy 50660.9 (Joules/Mol) 12.10824 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 58.97 121.47 148.13 177.22 187.87 (Kelvin) 204.99 223.81 230.52 272.94 290.28 291.99 346.56 413.57 439.15 460.68 497.01 548.36 602.63 829.55 882.07 1025.76 1037.30 1145.20 1750.13 Zero-point correction= 0.019296 (Hartree/Particle) Thermal correction to Energy= 0.032816 Thermal correction to Enthalpy= 0.033761 Thermal correction to Gibbs Free Energy= -0.023057 Sum of electronic and zero-point Energies= -4783.011006 Sum of electronic and thermal Energies= -4782.997485 Sum of electronic and thermal Enthalpies= -4782.996541 Sum of electronic and thermal Free Energies= -4783.053359 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 20.593 42.757 119.583 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.247 Rotational 0.889 2.981 32.738 Vibrational 18.815 36.795 43.598 Vibration 1 0.594 1.981 5.211 Vibration 2 0.601 1.960 3.785 Vibration 3 0.605 1.947 3.398 Vibration 4 0.610 1.930 3.050 Vibration 5 0.612 1.923 2.938 Vibration 6 0.616 1.911 2.770 Vibration 7 0.620 1.896 2.603 Vibration 8 0.622 1.891 2.547 Vibration 9 0.633 1.854 2.231 Vibration 10 0.639 1.837 2.117 Vibration 11 0.639 1.836 2.106 Vibration 12 0.658 1.778 1.796 Vibration 13 0.685 1.697 1.489 Vibration 14 0.696 1.664 1.388 Vibration 15 0.706 1.635 1.309 Vibration 16 0.724 1.585 1.187 Vibration 17 0.751 1.510 1.035 Vibration 18 0.782 1.429 0.896 Vibration 19 0.933 1.082 0.492 Vibration 20 0.972 1.004 0.428 Q Log10(Q) Ln(Q) Total Bot 0.403200D+11 10.605520 24.420113 Total V=0 0.302629D+20 19.480910 44.856453 Vib (Bot) 0.545192D-04 -4.263451 -9.816958 Vib (Bot) 1 0.504758D+01 0.703083 1.618909 Vib (Bot) 2 0.243760D+01 0.386962 0.891012 Vib (Bot) 3 0.199216D+01 0.299325 0.689222 Vib (Bot) 4 0.165787D+01 0.219551 0.505535 Vib (Bot) 5 0.156103D+01 0.193411 0.445346 Vib (Bot) 6 0.142619D+01 0.154178 0.355008 Vib (Bot) 7 0.130136D+01 0.114398 0.263410 Vib (Bot) 8 0.126174D+01 0.100971 0.232494 Vib (Bot) 9 0.105512D+01 0.023302 0.053655 Vib (Bot) 10 0.987635D+00 -0.005404 -0.012442 Vib (Bot) 11 0.981391D+00 -0.008158 -0.018785 Vib (Bot) 12 0.813714D+00 -0.089528 -0.206147 Vib (Bot) 13 0.666216D+00 -0.176385 -0.406141 Vib (Bot) 14 0.621221D+00 -0.206754 -0.476068 Vib (Bot) 15 0.587027D+00 -0.231342 -0.532685 Vib (Bot) 16 0.535677D+00 -0.271097 -0.624224 Vib (Bot) 17 0.474016D+00 -0.324207 -0.746515 Vib (Bot) 18 0.419585D+00 -0.377180 -0.868488 Vib (Bot) 19 0.265200D+00 -0.576427 -1.327272 Vib (Bot) 20 0.240280D+00 -0.619282 -1.425950 Vib (V=0) 0.409203D+05 4.611939 10.619382 Vib (V=0) 1 0.557229D+01 0.746033 1.717805 Vib (V=0) 2 0.298835D+01 0.475431 1.094721 Vib (V=0) 3 0.255395D+01 0.407213 0.937642 Vib (V=0) 4 0.223163D+01 0.348622 0.802732 Vib (V=0) 5 0.213915D+01 0.330241 0.760409 Vib (V=0) 6 0.201130D+01 0.303477 0.698781 Vib (V=0) 7 0.189411D+01 0.277405 0.638749 Vib (V=0) 8 0.185720D+01 0.268859 0.619070 Vib (V=0) 9 0.166760D+01 0.222091 0.511383 Vib (V=0) 10 0.160699D+01 0.206013 0.474362 Vib (V=0) 11 0.160142D+01 0.204505 0.470891 Vib (V=0) 12 0.145505D+01 0.162879 0.375044 Vib (V=0) 13 0.133297D+01 0.124821 0.287412 Vib (V=0) 14 0.129744D+01 0.113088 0.260396 Vib (V=0) 15 0.127110D+01 0.104181 0.239885 Vib (V=0) 16 0.123277D+01 0.090882 0.209263 Vib (V=0) 17 0.118898D+01 0.075174 0.173094 Vib (V=0) 18 0.115273D+01 0.061726 0.142130 Vib (V=0) 19 0.106598D+01 0.027748 0.063893 Vib (V=0) 20 0.105474D+01 0.023145 0.053293 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.232120D+09 8.365713 19.262767 Rotational 0.318609D+07 6.503258 14.974304 Initial opt and freq check IR Spectrum 1 2 7 77 6 5 4 3 3 3 32 2 22 1 11 111 1 1 9 21 1 7 1 8 4 2 08 4 00 9 65 432 0 8 4 6 6 13 3 7 9 1 5 0 57 1 32 0 06 213 3 4 1 X X XX X X X X X X X X XX X X XXX X X X XX X X X X X X X XX X X X X X XX X X X XX X X XX X XX XX XX XX XX XX XX XX XX XX XX X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000007833 0.000003193 0.000024609 2 17 -0.000016614 0.000003396 -0.000009573 3 17 -0.000015249 -0.000007465 -0.000005638 4 17 -0.000010945 0.000021166 -0.000017383 5 6 0.000106855 0.000004057 0.000052435 6 6 0.000039540 -0.000014747 -0.000040937 7 17 -0.000061494 -0.000007314 0.000021725 8 17 -0.000012046 0.000012639 0.000000411 9 17 0.000016176 -0.000006520 -0.000009231 10 17 -0.000038391 -0.000008405 -0.000016418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106855 RMS 0.000029834 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.238077D+00 2 0.129330D-03 0.278040D+00 3 -0.153135D-02 0.200857D-01 0.159595D+00 4 -0.125483D-01 0.592450D-03 -0.534802D-03 0.149956D-01 5 0.620923D-03 -0.402673D-01 0.301753D-01 -0.822757D-03 0.485340D-01 6 -0.528258D-03 0.293521D-01 -0.431144D-01 0.680998D-03 -0.416639D-01 7 -0.901207D-01 -0.175605D-01 -0.193879D-01 -0.139413D-02 0.198628D-02 8 -0.166142D-01 -0.153729D-01 -0.439264D-02 0.467566D-02 0.930495D-03 9 -0.261112D-01 -0.401813D-02 -0.199607D-01 -0.575989D-02 0.229038D-02 10 -0.885050D-01 0.171866D-01 0.218632D-01 -0.936510D-03 -0.192347D-02 11 0.162536D-01 -0.154823D-01 -0.482976D-02 -0.458285D-02 0.927668D-03 12 0.286029D-01 -0.446621D-02 -0.218397D-01 0.564364D-02 0.238220D-02 13 0.106076D-02 -0.109436D-02 -0.539986D-03 -0.254082D-02 0.130420D-04 14 -0.619727D-03 -0.931132D-01 -0.451861D-01 0.438933D-04 -0.344246D-02 15 -0.546660D-03 -0.754247D-01 -0.362088D-01 -0.451993D-04 0.367783D-03 16 -0.213027D-01 0.824404D-03 -0.546858D-04 0.131367D-02 0.972066D-04 17 0.263612D-03 -0.915398D-01 0.567268D-02 0.814722D-04 -0.726071D-03 18 -0.887617D-04 0.376756D-01 -0.220366D-01 -0.634784D-05 0.521957D-02 19 -0.643358D-02 0.241844D-03 0.437297D-02 0.138911D-03 -0.137672D-02 20 -0.121580D-01 -0.643777D-02 0.838680D-02 0.375630D-03 -0.164484D-02 21 0.216759D-02 0.297921D-02 -0.916713D-03 -0.123793D-04 0.728171D-04 22 -0.669007D-02 -0.137185D-03 -0.418781D-02 0.908853D-04 0.138481D-02 23 0.124484D-01 -0.638801D-02 0.792391D-02 -0.342580D-03 -0.164161D-02 24 -0.195864D-02 0.297313D-02 -0.684804D-03 0.784982D-05 0.224821D-04 25 -0.652423D-02 0.175253D-02 0.860344D-02 0.409539D-03 0.663204D-03 26 0.743710D-02 -0.469648D-02 -0.904121D-02 0.118743D-02 -0.132341D-02 27 0.580286D-02 -0.459019D-02 -0.767747D-02 -0.531610D-03 0.553398D-03 28 -0.701302D-02 -0.193513D-02 -0.860312D-02 0.471089D-03 -0.642521D-03 29 -0.776097D-02 -0.474199D-02 -0.879466D-02 -0.120835D-02 -0.134655D-02 30 -0.580852D-02 -0.456654D-02 -0.715565D-02 0.557742D-03 0.579949D-03 6 7 8 9 10 6 0.526350D-01 7 -0.509118D-02 0.979079D-01 8 0.299255D-02 0.189298D-01 0.256863D-01 9 -0.400039D-02 0.276397D-01 0.146644D-02 0.201414D-01 10 0.496759D-02 -0.786015D-02 -0.683203D-05 0.918449D-03 0.958616D-01 11 0.317920D-02 0.263473D-04 0.174343D-02 0.116249D-02 -0.186196D-01 12 -0.437535D-02 -0.476840D-03 0.116434D-02 0.405463D-02 -0.303712D-01 13 -0.492507D-04 0.360193D-03 0.162535D-02 0.261711D-02 0.227714D-03 14 0.184141D-02 -0.162506D-02 0.732336D-03 -0.131197D-02 0.158866D-02 15 -0.519735D-02 0.921923D-03 -0.139865D-02 0.158121D-02 -0.870430D-03 16 -0.361959D-05 -0.385044D-02 -0.386045D-02 0.363179D-03 -0.376199D-02 17 0.425106D-02 -0.515999D-03 -0.279048D-02 0.146316D-02 0.539922D-03 18 0.152259D-02 -0.205514D-02 0.171818D-02 -0.426171D-03 0.216995D-02 19 0.120470D-02 0.809018D-03 0.280478D-03 -0.139390D-03 0.212460D-02 20 0.707787D-03 -0.732573D-04 -0.203100D-03 -0.288339D-03 0.698650D-03 21 -0.261534D-04 0.131730D-03 -0.219040D-03 0.248252D-03 -0.414065D-03 22 -0.121233D-02 0.221769D-02 -0.414534D-02 0.188295D-02 0.808003D-03 23 0.716232D-03 -0.614601D-03 -0.855214D-02 0.149237D-02 0.638843D-04 24 0.167057D-04 0.370469D-03 0.722755D-03 0.100840D-02 -0.151117D-03 25 -0.103880D-02 0.189298D-02 -0.138156D-02 -0.147116D-02 0.533116D-04 26 -0.710414D-03 -0.688702D-03 -0.232769D-02 -0.279405D-02 -0.113016D-03 27 0.129991D-02 -0.150005D-02 -0.238693D-02 -0.274799D-02 0.556721D-03 28 0.107016D-02 0.375683D-04 0.497094D-03 0.602899D-04 0.198846D-02 29 -0.666033D-03 0.135647D-03 0.153695D-03 0.537651D-03 0.585168D-03 30 0.123946D-02 -0.552697D-03 0.332997D-03 0.101320D-03 0.133088D-02 11 12 13 14 15 11 0.257054D-01 12 0.196884D-02 0.223715D-01 13 -0.169338D-02 -0.258487D-02 0.225849D+00 14 0.715517D-03 -0.138349D-02 0.234631D-03 0.181349D+00 15 -0.133259D-02 0.170944D-02 0.311698D-02 0.204409D-01 0.406446D+00 16 0.387746D-02 -0.256275D-03 -0.411708D-01 0.190354D-03 -0.368434D-02 17 -0.272968D-02 0.144096D-02 0.148567D-02 -0.351090D-01 0.836798D-01 18 0.156953D-02 -0.484781D-03 -0.354024D-02 0.977564D-02 -0.237722D+00 19 0.419537D-02 -0.192380D-02 -0.910362D-02 -0.869388D-02 0.725784D-03 20 -0.851584D-02 0.145828D-02 -0.374480D-02 -0.223537D-02 -0.210648D-02 21 0.573981D-03 0.108734D-02 0.195939D-01 0.123050D-01 -0.114650D-01 22 -0.285214D-03 0.121053D-03 -0.989226D-02 0.911762D-02 -0.784132D-03 23 -0.202350D-03 -0.290865D-03 0.367225D-02 -0.218609D-02 -0.223674D-02 24 -0.208765D-03 0.249062D-03 -0.197251D-01 0.119213D-01 -0.107420D-01 25 -0.482426D-03 -0.589597D-04 -0.810261D-01 0.955070D-02 0.454931D-01 26 0.154211D-03 0.544365D-03 0.214872D-01 -0.233290D-01 -0.113179D-01 27 0.351271D-03 0.831980D-04 0.389884D-01 -0.430824D-02 -0.557755D-01 28 0.131071D-02 0.130431D-02 -0.837642D-01 -0.978719D-02 -0.443270D-01 29 -0.231599D-02 -0.281841D-02 -0.219856D-01 -0.233816D-01 -0.106715D-01 30 -0.243421D-02 -0.285537D-02 -0.378770D-01 -0.409438D-02 -0.526267D-01 16 17 18 19 20 16 0.234691D+00 17 -0.199868D-02 0.203041D+00 18 0.255600D-02 -0.110709D+00 0.361481D+00 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Internal Forces: Max 0.000059207 RMS 0.000020266 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 --- 0.00428 0.02040 0.03163 0.04293 0.04896 Eigenvalues --- 0.05487 0.05889 0.06054 0.07865 0.09205 Eigenvalues --- 0.09394 0.10093 0.10602 0.10848 0.11464 Eigenvalues --- 0.12851 0.14679 0.18964 0.19180 0.19585 Eigenvalues --- 0.20659 0.23965 0.28388 0.333771000.00000 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= 66.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00131747 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35635 -0.00001 0.00000 -0.00012 -0.00012 4.35623 R2 4.21583 0.00002 0.00000 0.00021 0.00021 4.21604 R3 4.21597 -0.00001 0.00000 -0.00012 -0.00012 4.21586 R4 3.48713 0.00000 0.00000 -0.00002 -0.00002 3.48711 R5 3.59948 -0.00001 0.00000 -0.00016 -0.00016 3.59932 R6 2.73664 0.00003 0.00000 0.00015 0.00015 2.73679 R7 3.45923 -0.00002 0.00000 0.00017 0.00017 3.45940 R8 3.45971 -0.00005 0.00000 -0.00054 -0.00054 3.45916 R9 3.49169 -0.00006 0.00000 -0.00039 -0.00039 3.49130 R10 3.49117 0.00001 0.00000 0.00024 0.00024 3.49141 A1 1.64268 -0.00001 0.00000 0.00001 0.00001 1.64269 A2 1.64227 0.00003 0.00000 0.00025 0.00025 1.64252 A3 1.78628 -0.00001 0.00000 -0.00004 -0.00004 1.78625 A4 2.57864 0.00001 0.00000 0.00003 0.00003 2.57867 A5 1.92369 0.00003 0.00000 0.00154 0.00154 1.92523 A6 1.70781 0.00000 0.00000 0.00008 0.00008 1.70788 A7 1.92494 -0.00004 0.00000 -0.00154 -0.00154 1.92340 A8 1.70853 -0.00002 0.00000 -0.00029 -0.00029 1.70824 A9 2.02707 -0.00003 0.00000 -0.00100 -0.00100 2.02608 A10 2.02615 0.00004 0.00000 0.00105 0.00105 2.02720 A11 2.09629 -0.00002 0.00000 -0.00049 -0.00049 2.09580 A12 2.09554 0.00003 0.00000 0.00048 0.00048 2.09602 A13 1.91553 -0.00001 0.00000 0.00002 0.00002 1.91555 A14 2.13259 0.00003 0.00000 0.00036 0.00036 2.13296 A15 2.13303 -0.00002 0.00000 -0.00013 -0.00013 2.13291 A16 2.06169 -0.00002 0.00000 -0.00010 -0.00010 2.06159 A17 2.06150 0.00003 0.00000 0.00000 0.00000 2.06149 A18 1.85829 -0.00001 0.00000 -0.00012 -0.00012 1.85817 D1 -1.14531 0.00000 0.00000 0.00065 0.00065 -1.14466 D2 1.14565 0.00000 0.00000 0.00074 0.00074 1.14639 D3 0.58512 0.00000 0.00000 0.00108 0.00108 0.58620 D4 2.87609 0.00000 0.00000 0.00117 0.00117 2.87726 D5 -2.87565 -0.00001 0.00000 0.00082 0.00082 -2.87483 D6 -0.58469 -0.00001 0.00000 0.00091 0.00091 -0.58378 D7 1.89853 0.00001 0.00000 0.00172 0.00172 1.90025 D8 -1.89878 0.00001 0.00000 0.00189 0.00189 -1.89690 D9 -2.45167 0.00001 0.00000 0.00189 0.00189 -2.44978 D10 0.03420 0.00001 0.00000 0.00206 0.00206 0.03626 D11 -0.03489 0.00000 0.00000 0.00170 0.00170 -0.03319 D12 2.45098 0.00000 0.00000 0.00187 0.00187 2.45285 D13 2.37752 -0.00001 0.00000 0.00066 0.00066 2.37817 D14 0.09896 0.00000 0.00000 0.00097 0.00097 0.09994 D15 -0.09933 -0.00001 0.00000 0.00064 0.00064 -0.09870 D16 -2.37789 0.00001 0.00000 0.00095 0.00095 -2.37694 Item Value Threshold Converged? 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DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 3 minutes 33.9 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 20:01:16 2010.