Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001322 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-8.674587D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3056 -DE/DX = 0.0 ! ! R2 R(1,3) 2.253 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2284 -DE/DX = 0.0 ! ! R4 R(1,5) 1.9026 -DE/DX = 0.0 ! ! R5 R(1,6) 1.8507 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4263 -DE/DX = 0.0 ! ! R7 R(5,7) 1.8374 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0788 -DE/DX = 0.0 ! ! R9 R(6,9) 1.8218 -DE/DX = 0.0 ! ! R10 R(6,10) 1.8501 -DE/DX = 0.0 ! ! A1 A(2,1,3) 95.8995 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 95.7562 -DE/DX = 0.0 ! ! A3 A(2,1,5) 151.298 -DE/DX = 0.0 ! ! A4 A(2,1,6) 107.1821 -DE/DX = 0.0 ! ! A5 A(3,1,5) 90.1104 -DE/DX = 0.0 ! ! A6 A(3,1,6) 107.7962 -DE/DX = 0.0 ! ! A7 A(4,1,5) 98.2051 -DE/DX = 0.0 ! ! A8 A(4,1,6) 106.5087 -DE/DX = 0.0 ! ! A9 A(1,5,7) 125.7506 -DE/DX = 0.0 ! ! A10 A(1,5,8) 111.9215 -DE/DX = 0.0 ! ! A11 A(6,5,7) 120.9538 -DE/DX = 0.0 ! ! A12 A(6,5,8) 117.7498 -DE/DX = 0.0 ! ! A13 A(7,5,8) 109.1846 -DE/DX = 0.0 ! ! A14 A(1,6,9) 117.9203 -DE/DX = 0.0 ! ! A15 A(1,6,10) 114.6182 -DE/DX = 0.0 ! ! A16 A(5,6,9) 121.991 -DE/DX = 0.0 ! ! A17 A(5,6,10) 117.2915 -DE/DX = 0.0 ! ! A18 A(9,6,10) 110.121 -DE/DX = 0.0 ! ! D1 D(2,1,5,7) -124.8605 -DE/DX = 0.0 ! ! D2 D(2,1,5,8) 98.572 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) 132.5748 -DE/DX = 0.0 ! ! D4 D(3,1,5,8) -3.9927 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) -6.5434 -DE/DX = 0.0 ! ! D6 D(4,1,5,8) -143.1109 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -70.2654 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 61.8844 -DE/DX = 0.0 ! ! D9 D(3,1,6,9) -172.5195 -DE/DX = 0.0 ! ! D10 D(3,1,6,10) -40.3697 -DE/DX = 0.0 ! ! D11 D(4,1,6,9) 31.3381 -DE/DX = 0.0 ! ! D12 D(4,1,6,10) 163.4879 -DE/DX = 0.0 ! ! D13 D(7,5,6,9) 7.5904 -DE/DX = 0.0 ! ! D14 D(7,5,6,10) -133.5509 -DE/DX = 0.0 ! ! D15 D(8,5,6,9) 146.0535 -DE/DX = 0.0 ! ! D16 D(8,5,6,10) 4.9122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.282 Angstoms. Leave Link 103 at Sat Feb 6 19:55:43 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.975170 0.343227 0.195260 2 17 0 -1.174606 -1.332891 -1.375266 3 17 0 -3.024308 0.067114 1.090106 4 17 0 1.145855 -0.093869 0.720501 5 6 0 -1.003706 2.180746 0.687664 6 6 0 -0.969589 1.951926 -0.719708 7 17 0 0.353847 3.087369 1.530901 8 1 0 -1.946731 2.465215 1.127581 9 17 0 0.493340 2.354816 -1.727846 10 17 0 -2.515740 2.301329 -1.673664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305580 0.000000 3 Cl 2.252988 3.385184 0.000000 4 Cl 2.228379 3.363324 4.189604 0.000000 5 C 1.902565 4.078055 2.951649 3.129787 0.000000 6 C 1.850706 3.355862 3.324126 3.276367 1.426260 7 Cl 3.328744 5.506421 4.552820 3.377026 1.837380 8 H 2.513163 4.613678 2.629347 4.034689 1.078770 9 Cl 3.146641 4.062701 5.054532 3.523669 2.847128 10 Cl 3.114546 3.885258 3.590095 4.987612 2.806538 6 7 8 9 10 6 C 0.000000 7 Cl 2.847096 0.000000 8 H 2.151917 2.417106 0.000000 9 Cl 1.821765 3.342982 3.757606 0.000000 10 Cl 1.850053 4.372828 2.863146 3.010043 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5807514 0.4829766 0.4379081 Leave Link 202 at Sat Feb 6 19:55:43 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -298.03369-100.73721-100.73439-100.72010-100.65646 Alpha occ. eigenvalues -- -100.65332-100.62451 -35.67337 -31.02964 -31.02594 Alpha occ. eigenvalues -- -31.01161 -10.17929 -10.11071 -9.30444 -9.30124 Alpha occ. eigenvalues -- -9.28773 -9.22233 -9.21940 -9.18963 -7.07843 Alpha occ. eigenvalues -- -7.07506 -7.06550 -7.06518 -7.06236 -7.06213 Alpha occ. eigenvalues -- -7.06153 -7.04929 -7.04892 -6.99220 -6.98972 Alpha occ. eigenvalues -- -6.98573 -6.98449 -6.98268 -6.98119 -6.95901 Alpha occ. eigenvalues -- -6.95348 -6.95220 -4.01250 -2.58749 -2.58410 Alpha occ. eigenvalues -- -2.55444 -0.82119 -0.74916 -0.72897 -0.66235 Alpha occ. eigenvalues -- -0.64499 -0.64212 -0.60990 -0.47970 -0.40299 Alpha occ. eigenvalues -- -0.38127 -0.33817 -0.30861 -0.27032 -0.25539 Alpha occ. eigenvalues -- -0.24811 -0.23744 -0.23257 -0.22848 -0.21893 Alpha occ. eigenvalues -- -0.21489 -0.21048 -0.20525 -0.19887 -0.18470 Alpha occ. eigenvalues -- -0.17697 -0.17090 -0.15495 -0.14854 -0.13697 Alpha occ. eigenvalues -- -0.13140 -0.12408 Alpha virt. eigenvalues -- -0.03861 0.02695 0.06915 0.09363 0.15811 Alpha virt. eigenvalues -- 0.17423 0.19847 0.20513 0.21362 0.27123 Alpha virt. eigenvalues -- 0.31967 0.34677 0.37594 0.38446 0.42669 Alpha virt. eigenvalues -- 0.59595 0.59939 0.62860 0.63907 0.65195 Alpha virt. eigenvalues -- 0.66631 0.67430 0.68825 0.70415 0.71987 Alpha virt. eigenvalues -- 0.72840 0.75037 0.78479 0.79448 0.82132 Alpha virt. eigenvalues -- 0.83136 0.84644 0.86259 0.88756 0.90912 Alpha virt. eigenvalues -- 0.92302 0.93336 0.94470 0.96320 0.98597 Alpha virt. eigenvalues -- 1.00120 1.03427 1.06491 1.09763 1.15503 Alpha virt. eigenvalues -- 1.33124 1.83864 1.92481 1.98490 3.16070 Alpha virt. eigenvalues -- 3.20765 3.21302 3.32714 3.35108 23.57685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.152480 0.254260 0.162422 0.172211 -0.095528 -0.171003 2 Cl 0.254260 17.237538 -0.031214 -0.034624 -0.000989 -0.013912 3 Cl 0.162422 -0.031214 17.281594 -0.003782 -0.020905 -0.015110 4 Cl 0.172211 -0.034624 -0.003782 17.249255 -0.014709 -0.014137 5 C -0.095528 -0.000989 -0.020905 -0.014709 6.510490 -0.195484 6 C -0.171003 -0.013912 -0.015110 -0.014137 -0.195484 6.884327 7 Cl -0.062352 -0.000014 0.001789 -0.007496 0.157298 -0.049107 8 H -0.022249 -0.000041 -0.000226 0.000771 0.315725 -0.029583 9 Cl -0.068645 -0.001222 -0.000088 -0.001173 -0.046398 0.147791 10 Cl -0.069000 -0.002488 -0.000477 0.000061 -0.050397 0.124837 7 8 9 10 1 Ni -0.062352 -0.022249 -0.068645 -0.069000 2 Cl -0.000014 -0.000041 -0.001222 -0.002488 3 Cl 0.001789 -0.000226 -0.000088 -0.000477 4 Cl -0.007496 0.000771 -0.001173 0.000061 5 C 0.157298 0.315725 -0.046398 -0.050397 6 C -0.049107 -0.029583 0.147791 0.124837 7 Cl 16.948401 -0.041480 0.007534 0.001897 8 H -0.041480 0.452262 0.001407 0.005053 9 Cl 0.007534 0.001407 16.885165 -0.068881 10 Cl 0.001897 0.005053 -0.068881 16.957805 Mulliken atomic charges: 1 1 Ni 0.747404 2 Cl -0.407295 3 Cl -0.374003 4 Cl -0.346377 5 C -0.559101 6 C -0.668618 7 Cl 0.043531 8 H 0.318360 9 Cl 0.144510 10 Cl 0.101589 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.747404 2 Cl -0.407295 3 Cl -0.374003 4 Cl -0.346377 5 C -0.240741 6 C -0.668618 7 Cl 0.043531 8 H 0.000000 9 Cl 0.144510 10 Cl 0.101589 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 3849.5882 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9778 Y= 0.9857 Z= 0.7570 Tot= 4.1675 Quadrupole moment (field-independent basis, Debye-Ang): XX= -128.1103 YY= -118.1086 ZZ= -116.6619 XY= -4.5528 XZ= -2.2184 YZ= -3.4643 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1501 YY= 2.8517 ZZ= 4.2984 XY= -4.5528 XZ= -2.2184 YZ= -3.4643 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 327.2962 YYY= -352.6643 ZZZ= 47.3831 XYY= 92.4395 XXY= -105.3120 XXZ= 4.3559 XZZ= 102.0355 YZZ= -114.3069 YYZ= 20.7017 XYZ= -1.9302 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1929.5538 YYYY= -2262.3381 ZZZZ= -1102.6593 XXXY= 177.2608 XXXZ= -61.2749 YYYX= 171.6452 YYYZ= 28.3735 ZZZX= -108.2846 ZZZY= 28.3919 XXYY= -652.7423 XXZZ= -491.8296 YYZZ= -567.2170 XXYZ= 13.3664 YYXZ= -56.0219 ZZXY= 60.0532 N-N= 1.538125422667D+03 E-N=-1.338780766241D+04 KE= 4.310091426325D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:55:43 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\FOpt\RB3LYP\3-21G\C2H1Cl6Ni1(1-)\CSY07\06-Feb-2010 \0\\#p b3lyp/3-21g geom=connectivity opt(maxcycle=50) freq nosymm\\Ini tial opt and freq check\\-1,1\Ni,-0.9751695223,0.3432267062,0.19526019 44\Cl,-1.1746058694,-1.3328905821,-1.3752661346\Cl,-3.0243081254,0.067 1137355,1.0901062929\Cl,1.1458547237,-0.0938693632,0.7205007812\C,-1.0 037064623,2.1807463731,0.6876640798\C,-0.9695893719,1.9519262888,-0.71 97075097\Cl,0.3538469299,3.0873690318,1.5309011809\H,-1.9467312195,2.4 652153202,1.1275808869\Cl,0.4933401757,2.3548162466,-1.7278463817\Cl,- 2.5157402384,2.3013285332,-1.6736641399\\Version=EM64L-GDVRevH.01\HF=- 4325.6542484\RMSD=5.477e-09\RMSF=3.696e-05\Dipole=-0.0387378,2.3092068 ,0.0599919\Quadrupole=-5.315915,2.1201566,3.1957584,-3.3848623,-1.6493 63,-2.5756301\PG=C01 [X(C2H1Cl6Ni1)]\\@ The archive entry for this job was punched. IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Leave Link 9999 at Sat Feb 6 19:55:43 2010, MaxMem= 33554432 cpu: 0.0 Job cpu time: 0 days 0 hours 26 minutes 54.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:55:43 2010. (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq ----------------------------------------------------------------- 1/6=50,10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/12=2,15=1,40=1/2; 3/5=5,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/6=50,10=4,30=1,46=1/3; 99//99; Leave Link 1 at Sat Feb 6 19:55:44 2010, MaxMem= 0 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) -------------------------- Initial opt and freq check -------------------------- Redundant internal coordinates taken from checkpoint file: /work/csy07/Mod2/1-Ni-nosymm/7.chk Charge = -1 Multiplicity = 1 Ni,0,-0.9751695223,0.3432267062,0.1952601944 Cl,0,-1.1746058694,-1.3328905821,-1.3752661346 Cl,0,-3.0243081254,0.0671137355,1.0901062929 Cl,0,1.1458547237,-0.0938693632,0.7205007812 C,0,-1.0037064623,2.1807463731,0.6876640798 C,0,-0.9695893719,1.9519262888,-0.7197075097 Cl,0,0.3538469299,3.0873690318,1.5309011809 H,0,-1.9467312195,2.4652153202,1.1275808869 Cl,0,0.4933401757,2.3548162466,-1.7278463817 Cl,0,-2.5157402384,2.3013285332,-1.6736641399 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 58 35 35 35 12 12 35 1 35 35 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 34.9688527 1.0078250 34.9688527 34.9688527 NucSpn= 0 3 3 3 0 0 3 1 3 3 AtZEff= -25.4800000 -14.2400000 -14.2400000 -14.2400000 -3.6000000 -3.6000000 -14.2400000 -1.0000000 -14.2400000 -14.2400000 NQMom= 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 0.0000000 -8.1650000 0.0000000 -8.1650000 -8.1650000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 0.0000000 0.8218740 2.7928460 0.8218740 0.8218740 Leave Link 101 at Sat Feb 6 19:55:44 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3056 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.253 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2284 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.9026 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.8507 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4263 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.8374 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0788 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.8218 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.8501 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 95.8995 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 95.7562 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 151.298 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 107.1821 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 90.1104 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 107.7962 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 98.2051 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 106.5087 calculate D2E/DX2 analytically ! ! A9 A(1,5,7) 125.7506 calculate D2E/DX2 analytically ! ! A10 A(1,5,8) 111.9215 calculate D2E/DX2 analytically ! ! A11 A(6,5,7) 120.9538 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 117.7498 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 109.1846 calculate D2E/DX2 analytically ! ! A14 A(1,6,9) 117.9203 calculate D2E/DX2 analytically ! ! A15 A(1,6,10) 114.6182 calculate D2E/DX2 analytically ! ! A16 A(5,6,9) 121.991 calculate D2E/DX2 analytically ! ! A17 A(5,6,10) 117.2915 calculate D2E/DX2 analytically ! ! A18 A(9,6,10) 110.121 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,7) -124.8605 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,8) 98.572 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,7) 132.5748 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,8) -3.9927 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,7) -6.5434 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,8) -143.1109 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,9) -70.2654 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 61.8844 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,9) -172.5195 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,10) -40.3697 calculate D2E/DX2 analytically ! ! D11 D(4,1,6,9) 31.3381 calculate D2E/DX2 analytically ! ! D12 D(4,1,6,10) 163.4879 calculate D2E/DX2 analytically ! ! D13 D(7,5,6,9) 7.5904 calculate D2E/DX2 analytically ! ! D14 D(7,5,6,10) -133.5509 calculate D2E/DX2 analytically ! ! D15 D(8,5,6,9) 146.0535 calculate D2E/DX2 analytically ! ! D16 D(8,5,6,10) 4.9122 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:55:44 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.975170 0.343227 0.195260 2 17 0 -1.174606 -1.332891 -1.375266 3 17 0 -3.024308 0.067114 1.090106 4 17 0 1.145855 -0.093869 0.720501 5 6 0 -1.003706 2.180746 0.687664 6 6 0 -0.969589 1.951926 -0.719708 7 17 0 0.353847 3.087369 1.530901 8 1 0 -1.946731 2.465215 1.127581 9 17 0 0.493340 2.354816 -1.727846 10 17 0 -2.515740 2.301329 -1.673664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305580 0.000000 3 Cl 2.252988 3.385184 0.000000 4 Cl 2.228379 3.363324 4.189604 0.000000 5 C 1.902565 4.078055 2.951649 3.129787 0.000000 6 C 1.850706 3.355862 3.324126 3.276367 1.426260 7 Cl 3.328744 5.506421 4.552820 3.377026 1.837380 8 H 2.513163 4.613678 2.629347 4.034689 1.078770 9 Cl 3.146641 4.062701 5.054532 3.523669 2.847128 10 Cl 3.114546 3.885258 3.590095 4.987612 2.806538 6 7 8 9 10 6 C 0.000000 7 Cl 2.847096 0.000000 8 H 2.151917 2.417106 0.000000 9 Cl 1.821765 3.342982 3.757606 0.000000 10 Cl 1.850053 4.372828 2.863146 3.010043 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5807514 0.4829766 0.4379081 Leave Link 202 at Sat Feb 6 19:55:44 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1538.1254226672 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:55:44 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 123 123 123 123 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:55:44 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:55:44 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/7.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:55:45 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 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= -4325.65424835383 DIIS: error= 4.81D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.65424835383 IErMin= 1 ErrMin= 4.81D-09 ErrMax= 4.81D-09 EMaxC= 1.00D-01 BMatC= 3.16D-15 BMatP= 3.16D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.97D-09 MaxDP=3.11D-08 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.65424835 A.U. after 1 cycles Convg = 0.1968D-08 -V/T = 2.0036 KE= 4.310091428985D+03 PE=-1.338780766507D+04 EE= 3.213936565063D+03 Leave Link 502 at Sat Feb 6 19:55:47 2010, MaxMem= 33554432 cpu: 2.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 72 NBE= 72 NFC= 0 NFV= 0 NROrb= 127 NOA= 72 NOB= 72 NVA= 55 NVB= 55 **** Warning!!: The largest alpha MO coefficient is 0.11198959D+02 **** Warning!!: The smallest alpha delta epsilon is 0.85469618D-01 Leave Link 801 at Sat Feb 6 19:55:47 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Leave Link 1101 at Sat Feb 6 19:55:48 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Feb 6 19:55:48 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 10. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 33554349. G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. Leave Link 1110 at Sat Feb 6 19:56:28 2010, MaxMem= 33554432 cpu: 40.3 (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= 1.20D-14 3.03D-09 XBig12= 2.52D+02 7.98D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.20D-14 3.03D-09 XBig12= 1.61D+02 4.21D+00. 30 vectors produced by pass 2 Test12= 1.20D-14 3.03D-09 XBig12= 3.04D+00 2.74D-01. 30 vectors produced by pass 3 Test12= 1.20D-14 3.03D-09 XBig12= 2.98D-02 2.52D-02. 30 vectors produced by pass 4 Test12= 1.20D-14 3.03D-09 XBig12= 1.08D-04 1.80D-03. 30 vectors produced by pass 5 Test12= 1.20D-14 3.03D-09 XBig12= 2.70D-07 1.02D-04. 19 vectors produced by pass 6 Test12= 1.20D-14 3.03D-09 XBig12= 5.30D-10 3.35D-06. 3 vectors produced by pass 7 Test12= 1.20D-14 3.03D-09 XBig12= 8.34D-13 1.48D-07. 3 vectors produced by pass 8 Test12= 1.20D-14 3.03D-09 XBig12= 1.42D-15 6.45D-09. Inverted reduced A of dimension 205 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.91 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 19:57:35 2010, MaxMem= 33554432 cpu: 66.7 (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 -- -298.03369-100.73721-100.73439-100.72010-100.65646 Alpha occ. eigenvalues -- -100.65332-100.62451 -35.67337 -31.02964 -31.02594 Alpha occ. eigenvalues -- -31.01161 -10.17929 -10.11071 -9.30444 -9.30124 Alpha occ. eigenvalues -- -9.28773 -9.22233 -9.21940 -9.18963 -7.07843 Alpha occ. eigenvalues -- -7.07507 -7.06550 -7.06518 -7.06236 -7.06213 Alpha occ. eigenvalues -- -7.06153 -7.04929 -7.04892 -6.99220 -6.98972 Alpha occ. eigenvalues -- -6.98573 -6.98449 -6.98268 -6.98119 -6.95901 Alpha occ. eigenvalues -- -6.95348 -6.95220 -4.01250 -2.58749 -2.58410 Alpha occ. eigenvalues -- -2.55444 -0.82119 -0.74916 -0.72897 -0.66235 Alpha occ. eigenvalues -- -0.64499 -0.64212 -0.60990 -0.47970 -0.40299 Alpha occ. eigenvalues -- -0.38127 -0.33817 -0.30861 -0.27032 -0.25539 Alpha occ. eigenvalues -- -0.24811 -0.23744 -0.23257 -0.22848 -0.21893 Alpha occ. eigenvalues -- -0.21489 -0.21048 -0.20525 -0.19887 -0.18470 Alpha occ. eigenvalues -- -0.17697 -0.17090 -0.15495 -0.14854 -0.13697 Alpha occ. eigenvalues -- -0.13140 -0.12408 Alpha virt. eigenvalues -- -0.03861 0.02695 0.06915 0.09363 0.15811 Alpha virt. eigenvalues -- 0.17423 0.19847 0.20513 0.21362 0.27123 Alpha virt. eigenvalues -- 0.31967 0.34677 0.37594 0.38446 0.42669 Alpha virt. eigenvalues -- 0.59595 0.59939 0.62860 0.63907 0.65195 Alpha virt. eigenvalues -- 0.66631 0.67430 0.68825 0.70415 0.71987 Alpha virt. eigenvalues -- 0.72840 0.75037 0.78479 0.79448 0.82132 Alpha virt. eigenvalues -- 0.83136 0.84644 0.86259 0.88756 0.90912 Alpha virt. eigenvalues -- 0.92302 0.93336 0.94470 0.96320 0.98597 Alpha virt. eigenvalues -- 1.00120 1.03427 1.06491 1.09763 1.15503 Alpha virt. eigenvalues -- 1.33124 1.83864 1.92481 1.98490 3.16070 Alpha virt. eigenvalues -- 3.20765 3.21302 3.32714 3.35108 23.57685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.152480 0.254260 0.162422 0.172211 -0.095528 -0.171003 2 Cl 0.254260 17.237538 -0.031214 -0.034624 -0.000989 -0.013912 3 Cl 0.162422 -0.031214 17.281594 -0.003782 -0.020905 -0.015110 4 Cl 0.172211 -0.034624 -0.003782 17.249255 -0.014709 -0.014137 5 C -0.095528 -0.000989 -0.020905 -0.014709 6.510490 -0.195484 6 C -0.171003 -0.013912 -0.015110 -0.014137 -0.195484 6.884327 7 Cl -0.062352 -0.000014 0.001789 -0.007496 0.157298 -0.049107 8 H -0.022249 -0.000041 -0.000226 0.000771 0.315725 -0.029583 9 Cl -0.068645 -0.001222 -0.000088 -0.001173 -0.046398 0.147791 10 Cl -0.069000 -0.002488 -0.000477 0.000061 -0.050397 0.124837 7 8 9 10 1 Ni -0.062352 -0.022249 -0.068645 -0.069000 2 Cl -0.000014 -0.000041 -0.001222 -0.002488 3 Cl 0.001789 -0.000226 -0.000088 -0.000477 4 Cl -0.007496 0.000771 -0.001173 0.000061 5 C 0.157298 0.315725 -0.046398 -0.050397 6 C -0.049107 -0.029583 0.147791 0.124837 7 Cl 16.948400 -0.041480 0.007534 0.001897 8 H -0.041480 0.452262 0.001407 0.005053 9 Cl 0.007534 0.001407 16.885165 -0.068881 10 Cl 0.001897 0.005053 -0.068881 16.957805 Mulliken atomic charges: 1 1 Ni 0.747404 2 Cl -0.407295 3 Cl -0.374003 4 Cl -0.346377 5 C -0.559101 6 C -0.668618 7 Cl 0.043531 8 H 0.318360 9 Cl 0.144510 10 Cl 0.101589 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.747404 2 Cl -0.407295 3 Cl -0.374003 4 Cl -0.346377 5 C -0.240741 6 C -0.668618 7 Cl 0.043531 8 H 0.000000 9 Cl 0.144510 10 Cl 0.101589 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 Ni 0.519796 2 Cl -0.566666 3 Cl -0.507729 4 Cl -0.455085 5 C 0.202451 6 C 0.910481 7 Cl -0.359087 8 H 0.043662 9 Cl -0.360668 10 Cl -0.427155 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ni 0.519796 2 Cl -0.566666 3 Cl -0.507729 4 Cl -0.455085 5 C 0.246113 6 C 0.910481 7 Cl -0.359087 8 H 0.000000 9 Cl -0.360668 10 Cl -0.427155 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 3849.5882 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9778 Y= 0.9857 Z= 0.7570 Tot= 4.1675 Quadrupole moment (field-independent basis, Debye-Ang): XX= -128.1103 YY= -118.1086 ZZ= -116.6619 XY= -4.5528 XZ= -2.2184 YZ= -3.4643 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1501 YY= 2.8517 ZZ= 4.2984 XY= -4.5528 XZ= -2.2184 YZ= -3.4643 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 327.2962 YYY= -352.6643 ZZZ= 47.3831 XYY= 92.4395 XXY= -105.3120 XXZ= 4.3559 XZZ= 102.0355 YZZ= -114.3068 YYZ= 20.7017 XYZ= -1.9302 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1929.5537 YYYY= -2262.3381 ZZZZ= -1102.6593 XXXY= 177.2608 XXXZ= -61.2749 YYYX= 171.6453 YYYZ= 28.3735 ZZZX= -108.2846 ZZZY= 28.3919 XXYY= -652.7423 XXZZ= -491.8296 YYZZ= -567.2170 XXYZ= 13.3664 YYXZ= -56.0219 ZZXY= 60.0532 N-N= 1.538125422667D+03 E-N=-1.338780767167D+04 KE= 4.310091428985D+03 Exact polarizability: 131.381 8.665 117.600 6.274 7.045 107.760 Approx polarizability: 232.342 13.182 184.354 8.511 16.713 169.144 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:57:35 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 19:57:35 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 19:57:35 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 19:58:41 2010, MaxMem= 33554432 cpu: 65.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.56500118D+00 3.87800996D-01 2.97819478D-01 Polarizability= 1.31381037D+02 8.66472638D+00 1.17600142D+02 6.27393703D+00 7.04489888D+00 1.07759912D+02 Full mass-weighted force constant matrix: Low frequencies --- -10.3049 -7.8146 -0.0048 -0.0048 -0.0034 1.2078 Low frequencies --- 50.4860 73.2690 108.6626 Diagonal vibrational polarizability: 22.6464884 20.7617467 20.9144653 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 -- 50.4808 73.2660 108.6624 Red. masses -- 32.0282 33.2585 34.0605 Frc consts -- 0.0481 0.1052 0.2370 IR Inten -- 0.5741 0.1985 0.0573 Atom AN X Y Z X Y Z X Y Z 1 28 -0.05 0.01 -0.06 0.03 -0.01 -0.09 -0.05 -0.02 -0.01 2 17 -0.31 -0.21 0.22 0.14 -0.51 0.44 0.04 -0.06 0.02 3 17 0.07 0.02 0.26 -0.15 0.15 -0.43 0.05 -0.26 0.09 4 17 0.07 0.13 -0.47 0.06 0.09 -0.11 0.07 0.32 -0.14 5 6 -0.09 0.02 -0.06 0.05 -0.03 0.07 -0.05 -0.03 -0.02 6 6 0.16 0.02 -0.05 -0.06 0.09 0.06 -0.02 -0.03 -0.02 7 17 -0.23 -0.06 0.24 0.13 -0.15 0.06 -0.21 0.07 0.11 8 1 -0.16 -0.01 -0.20 0.09 -0.08 0.17 -0.10 -0.02 -0.12 9 17 0.23 0.24 0.15 -0.13 0.18 -0.03 0.08 -0.59 -0.09 10 17 0.23 -0.15 -0.25 -0.11 0.24 0.17 0.07 0.58 0.05 4 5 6 A A A Frequencies -- 122.1587 131.6035 145.7128 Red. masses -- 32.8338 32.9577 34.6293 Frc consts -- 0.2887 0.3363 0.4332 IR Inten -- 0.2185 3.3074 0.1868 Atom AN X Y Z X Y Z X Y Z 1 28 -0.18 0.06 0.04 0.09 -0.06 0.15 -0.12 -0.01 0.07 2 17 0.40 0.12 -0.07 -0.15 0.20 -0.08 0.56 -0.03 0.02 3 17 -0.17 0.18 0.19 -0.20 0.28 -0.39 -0.13 0.15 0.19 4 17 -0.11 0.39 -0.11 0.27 0.14 -0.32 -0.11 -0.45 -0.44 5 6 -0.01 0.04 -0.04 0.06 -0.04 0.17 -0.07 0.04 0.06 6 6 0.05 -0.02 -0.05 0.02 -0.12 0.17 -0.07 0.00 0.08 7 17 0.20 -0.50 0.18 -0.07 0.20 0.15 -0.08 0.27 -0.14 8 1 0.03 0.26 -0.11 0.03 -0.08 0.14 -0.06 0.03 0.08 9 17 -0.03 -0.09 -0.17 -0.01 -0.33 0.08 0.03 -0.05 0.22 10 17 -0.01 -0.21 -0.06 -0.02 -0.33 0.20 0.00 0.09 0.00 7 8 9 A A A Frequencies -- 145.9130 171.6557 193.9923 Red. masses -- 32.4808 28.9028 27.8163 Frc consts -- 0.4074 0.5018 0.6168 IR Inten -- 0.5336 0.5757 3.8333 Atom AN X Y Z X Y Z X Y Z 1 28 0.17 0.03 -0.12 0.00 0.28 0.12 0.12 0.02 0.13 2 17 0.07 -0.05 -0.04 0.01 0.24 0.33 -0.02 0.18 0.11 3 17 0.23 0.43 0.12 0.01 -0.40 -0.21 0.09 0.10 -0.04 4 17 0.09 -0.30 0.12 -0.06 -0.28 -0.15 0.28 -0.04 -0.02 5 6 -0.04 0.00 -0.11 -0.01 0.27 -0.03 -0.26 -0.06 0.03 6 6 -0.02 0.03 -0.12 0.04 0.19 -0.03 -0.39 -0.01 0.01 7 17 -0.37 -0.07 0.42 0.08 -0.03 0.22 -0.01 -0.33 -0.17 8 1 -0.12 -0.14 -0.21 -0.02 0.39 -0.12 -0.19 -0.09 0.19 9 17 -0.13 -0.10 -0.33 -0.04 -0.07 -0.27 -0.20 -0.08 0.32 10 17 -0.13 0.03 -0.01 0.00 -0.09 -0.11 -0.11 0.17 -0.44 10 11 12 A A A Frequencies -- 217.9981 261.6389 311.6791 Red. masses -- 32.7156 21.2959 33.2515 Frc consts -- 0.9160 0.8589 1.9032 IR Inten -- 4.2345 0.9717 7.0866 Atom AN X Y Z X Y Z X Y Z 1 28 0.01 -0.24 0.32 -0.02 -0.03 -0.01 -0.01 -0.08 0.14 2 17 0.01 0.10 0.00 -0.01 -0.19 -0.17 0.02 0.11 0.10 3 17 -0.30 -0.02 0.04 0.05 -0.01 0.02 0.57 0.13 -0.24 4 17 0.18 -0.04 -0.01 -0.09 0.04 0.01 -0.52 0.10 -0.13 5 6 0.07 -0.25 -0.02 0.14 0.04 0.27 -0.07 -0.16 0.10 6 6 0.17 -0.26 -0.04 -0.14 0.08 0.24 0.03 -0.17 0.11 7 17 -0.12 0.01 -0.04 0.28 0.25 0.27 -0.14 -0.10 -0.14 8 1 0.01 -0.15 -0.20 0.21 -0.04 0.49 -0.09 -0.08 0.01 9 17 -0.18 0.31 -0.41 -0.35 -0.06 0.02 -0.16 0.01 -0.01 10 17 0.32 0.22 -0.08 0.15 -0.01 -0.31 0.27 -0.01 0.11 13 14 15 A A A Frequencies -- 330.9195 351.5085 406.4527 Red. masses -- 26.0298 28.8764 33.2399 Frc consts -- 1.6794 2.1022 3.2354 IR Inten -- 38.3963 22.1915 43.3282 Atom AN X Y Z X Y Z X Y Z 1 28 -0.02 0.19 0.39 -0.01 -0.28 0.12 0.56 0.09 0.04 2 17 -0.05 -0.40 -0.38 0.01 0.14 0.10 -0.03 -0.05 -0.04 3 17 0.12 0.00 -0.09 0.11 0.02 -0.07 -0.35 -0.05 0.14 4 17 0.02 -0.02 -0.04 -0.17 0.07 -0.05 -0.46 0.08 -0.11 5 6 -0.11 0.24 -0.12 0.25 -0.14 -0.18 0.05 -0.14 0.05 6 6 0.01 0.04 -0.10 0.01 -0.20 -0.23 -0.06 0.05 -0.01 7 17 -0.02 -0.07 -0.02 0.17 0.16 0.22 -0.05 -0.06 -0.03 8 1 -0.12 0.48 -0.29 0.28 -0.08 -0.14 0.03 -0.46 0.20 9 17 0.14 0.04 -0.03 0.29 0.10 -0.03 0.01 -0.04 0.01 10 17 -0.14 0.03 0.00 -0.50 0.10 -0.24 -0.04 0.02 -0.04 16 17 18 A A A Frequencies -- 510.1347 548.8155 656.5822 Red. masses -- 7.0607 9.2158 9.3781 Frc consts -- 1.0826 1.6354 2.3820 IR Inten -- 12.0249 1.1439 94.5437 Atom AN X Y Z X Y Z X Y Z 1 28 -0.03 0.02 0.00 0.05 -0.18 -0.01 -0.02 -0.08 0.05 2 17 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 3 17 0.02 0.01 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 4 17 0.01 0.00 0.01 -0.02 0.00 -0.01 0.00 0.01 0.00 5 6 -0.07 -0.25 0.42 -0.37 0.55 0.01 0.44 0.09 -0.14 6 6 -0.10 0.22 0.26 -0.07 0.21 0.20 0.14 0.63 -0.02 7 17 -0.03 -0.01 -0.06 0.03 -0.02 -0.01 -0.10 -0.05 -0.05 8 1 -0.04 -0.44 0.61 -0.40 0.51 0.00 0.37 -0.44 0.03 9 17 0.16 0.01 -0.14 0.05 0.00 -0.06 -0.06 -0.04 0.05 10 17 -0.05 -0.01 -0.06 0.02 0.00 0.01 -0.01 -0.02 -0.02 19 20 21 A A A Frequencies -- 696.1314 771.9320 991.2311 Red. masses -- 12.0190 6.8785 1.2048 Frc consts -- 3.4316 2.4149 0.6974 IR Inten -- 155.6506 85.5916 37.0790 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.03 -0.03 0.01 -0.01 0.01 0.01 -0.01 -0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 -0.01 -0.01 0.00 0.00 0.01 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 0.23 0.28 0.26 -0.37 -0.30 -0.01 0.06 -0.06 0.07 6 6 0.62 -0.32 0.38 0.44 0.24 -0.09 -0.06 0.03 0.00 7 17 -0.09 -0.06 -0.07 0.07 0.04 0.01 -0.02 0.00 0.00 8 1 0.05 0.31 -0.14 -0.42 0.28 -0.49 0.15 0.91 -0.37 9 17 -0.06 -0.01 0.02 -0.06 -0.03 0.03 0.00 0.00 0.00 10 17 -0.14 0.04 -0.10 -0.04 0.00 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1247.5306 1325.9790 3267.3268 Red. masses -- 2.4772 1.6378 1.0876 Frc consts -- 2.2715 1.6966 6.8406 IR Inten -- 16.1657 18.2589 8.3325 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.08 -0.19 -0.05 -0.06 -0.18 -0.07 0.02 0.04 6 6 -0.07 0.00 0.29 0.03 0.00 0.13 0.00 0.00 0.00 7 17 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.33 -0.25 -0.84 0.54 0.38 0.71 0.86 -0.27 -0.42 9 17 0.01 0.00 -0.01 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 17 and mass 34.96885 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: 292.75629 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3107.596803736.705544121.27818 X 0.59348 0.61274 -0.52185 Y 0.79175 -0.56096 0.24176 Z 0.14460 0.55666 0.81806 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02787 0.02318 0.02102 Rotational constants (GHZ): 0.58075 0.48298 0.43791 Zero-point vibrational energy 77992.4 (Joules/Mol) 18.64062 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.63 105.41 156.34 175.76 189.35 (Kelvin) 209.65 209.94 246.97 279.11 313.65 376.44 448.44 476.12 505.74 584.79 733.97 789.62 944.67 1001.58 1110.64 1426.16 1794.92 1907.79 4700.95 Zero-point correction= 0.029706 (Hartree/Particle) Thermal correction to Energy= 0.041981 Thermal correction to Enthalpy= 0.042925 Thermal correction to Gibbs Free Energy= -0.011208 Sum of electronic and zero-point Energies= -4325.624543 Sum of electronic and thermal Energies= -4325.612268 Sum of electronic and thermal Enthalpies= -4325.611323 Sum of electronic and thermal Free Energies= -4325.665456 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 26.343 38.608 113.933 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.920 Rotational 0.889 2.981 32.237 Vibrational 24.566 32.647 38.776 Vibration 1 0.595 1.977 4.798 Vibration 2 0.599 1.967 4.064 Vibration 3 0.606 1.942 3.293 Vibration 4 0.610 1.931 3.066 Vibration 5 0.612 1.922 2.922 Vibration 6 0.617 1.907 2.727 Vibration 7 0.617 1.907 2.725 Vibration 8 0.626 1.877 2.417 Vibration 9 0.635 1.848 2.189 Vibration 10 0.646 1.814 1.976 Vibration 11 0.669 1.743 1.651 Vibration 12 0.700 1.651 1.353 Vibration 13 0.713 1.614 1.256 Vibration 14 0.728 1.572 1.159 Vibration 15 0.771 1.456 0.939 Vibration 16 0.865 1.228 0.633 Vibration 17 0.904 1.142 0.547 Q Log10(Q) Ln(Q) Total Bot 0.143000D+06 5.155337 11.870602 Total V=0 0.659161D+19 18.818992 43.332330 Vib (Bot) 0.293294D-09 -9.532697 -21.949845 Vib (Bot) 1 0.409489D+01 0.612242 1.409739 Vib (Bot) 2 0.281371D+01 0.449280 1.034505 Vib (Bot) 3 0.188538D+01 0.275399 0.634129 Vib (Bot) 4 0.167204D+01 0.223247 0.514046 Vib (Bot) 5 0.154846D+01 0.189901 0.437262 Vib (Bot) 6 0.139326D+01 0.144033 0.331649 Vib (Bot) 7 0.139128D+01 0.143413 0.330221 Vib (Bot) 8 0.117338D+01 0.069437 0.159885 Vib (Bot) 9 0.103018D+01 0.012913 0.029734 Vib (Bot) 10 0.908123D+00 -0.041855 -0.096376 Vib (Bot) 11 0.741766D+00 -0.129733 -0.298722 Vib (Bot) 12 0.606099D+00 -0.217457 -0.500712 Vib (Bot) 13 0.564308D+00 -0.248484 -0.572155 Vib (Bot) 14 0.524365D+00 -0.280367 -0.645568 Vib (Bot) 15 0.436436D+00 -0.360079 -0.829114 Vib (Bot) 16 0.319267D+00 -0.495846 -1.141728 Vib (Bot) 17 0.286273D+00 -0.543220 -1.250810 Vib (V=0) 0.135194D+05 4.130958 9.511882 Vib (V=0) 1 0.462530D+01 0.665140 1.531542 Vib (V=0) 2 0.335779D+01 0.526054 1.211284 Vib (V=0) 3 0.245055D+01 0.389264 0.896313 Vib (V=0) 4 0.224520D+01 0.351255 0.808795 Vib (V=0) 5 0.212719D+01 0.327806 0.754800 Vib (V=0) 6 0.198027D+01 0.296723 0.683231 Vib (V=0) 7 0.197839D+01 0.296313 0.682285 Vib (V=0) 8 0.177547D+01 0.249312 0.574063 Vib (V=0) 9 0.164511D+01 0.216194 0.497806 Vib (V=0) 10 0.153667D+01 0.186581 0.429618 Vib (V=0) 11 0.139455D+01 0.144434 0.332571 Vib (V=0) 12 0.128572D+01 0.109146 0.251319 Vib (V=0) 13 0.125395D+01 0.098281 0.226300 Vib (V=0) 14 0.122454D+01 0.087973 0.202565 Vib (V=0) 15 0.116368D+01 0.065835 0.151591 Vib (V=0) 16 0.109324D+01 0.038715 0.089144 Vib (V=0) 17 0.107615D+01 0.031874 0.073392 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.196886D+09 8.294215 19.098135 Rotational 0.247639D+07 6.393819 14.722313 Initial opt and freq check IR Spectrum 3 1 1 2 3 2 9 7 6 6 5 5 4333221111111 6 2 4 9 7 9 5 4 1 0531619744320 75 7 6 8 1 2 6 7 9 0 6212284266229 30 X X X X X X X X X XXXXXXXXXXXXX XX X X X X X X X XXX X X X X XXX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000097513 -0.000036761 0.000031347 2 17 -0.000023246 0.000011645 0.000014495 3 17 -0.000004131 -0.000046090 -0.000028259 4 17 -0.000002615 0.000033592 -0.000001393 5 6 -0.000070962 -0.000045694 -0.000082167 6 6 0.000019761 0.000066853 -0.000008497 7 17 0.000011598 0.000044774 0.000021915 8 1 0.000003897 0.000006852 0.000019864 9 17 -0.000022527 -0.000017530 0.000032878 10 17 -0.000009288 -0.000017641 -0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097513 RMS 0.000036961 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.233786D+00 2 -0.879543D-02 0.288994D+00 3 -0.235683D-02 -0.777819D-02 0.148624D+00 4 -0.136011D-01 -0.389125D-02 -0.435333D-02 0.143370D-01 5 -0.406078D-02 -0.448612D-01 -0.314753D-01 0.450521D-02 0.521616D-01 6 -0.491281D-02 -0.295954D-01 -0.380875D-01 0.502442D-02 0.423719D-01 7 -0.782693D-01 -0.123542D-01 0.223085D-01 0.282908D-03 0.244493D-02 8 -0.701655D-02 -0.157984D-01 0.190489D-02 0.442323D-02 0.814524D-03 9 0.287400D-01 0.308348D-02 -0.245720D-01 0.464590D-02 -0.292108D-02 10 -0.939473D-01 0.172212D-01 -0.165486D-01 -0.188353D-02 -0.222588D-02 11 0.140448D-01 -0.160760D-01 0.263449D-02 -0.477706D-02 0.908138D-03 12 -0.218444D-01 0.275501D-02 -0.182254D-01 -0.533445D-02 -0.221093D-02 13 -0.232501D-01 0.103839D-01 0.602845D-03 0.149216D-02 0.484860D-03 14 0.367163D-02 -0.904914D-01 -0.442179D-02 -0.157680D-03 -0.179505D-02 15 0.641470D-03 -0.504226D-01 -0.261407D-01 0.200454D-03 -0.371627D-02 16 -0.321040D-02 0.171204D-02 0.349982D-02 -0.148226D-02 0.619315D-04 17 -0.187905D-03 -0.938241D-01 0.410982D-01 -0.153991D-03 -0.300781D-02 18 0.246136D-02 0.755989D-01 -0.302721D-01 -0.590968D-03 -0.163483D-02 19 -0.490684D-02 -0.374790D-03 -0.300456D-02 -0.181832D-03 -0.150291D-02 20 -0.119427D-01 -0.578498D-02 -0.881761D-02 0.215945D-03 -0.193406D-02 21 -0.169137D-02 -0.245154D-02 -0.166713D-02 -0.932327D-04 -0.524557D-03 22 -0.215098D-02 -0.333774D-02 0.134061D-02 -0.245972D-05 0.693126D-04 23 0.146130D-01 -0.129046D-01 -0.103273D-01 -0.756648D-03 -0.967615D-03 24 -0.182769D-02 0.111518D-02 0.374134D-02 0.181186D-03 0.536646D-03 25 -0.668382D-02 -0.181176D-02 0.744815D-02 0.283496D-03 -0.503048D-03 26 -0.811498D-02 -0.455438D-02 0.890488D-02 -0.517261D-03 -0.946995D-04 27 0.620986D-02 0.467416D-02 -0.667331D-02 -0.325340D-03 -0.261274D-03 28 -0.776646D-02 0.124811D-02 -0.893668D-02 0.755586D-03 0.726363D-03 29 0.778883D-02 -0.469880D-02 0.827773D-02 0.110951D-02 -0.122380D-02 30 -0.541959D-02 0.302101D-02 -0.672727D-02 0.645356D-03 -0.164358D-03 6 7 8 9 10 6 0.451664D-01 7 0.396845D-02 0.898487D-01 8 -0.329534D-02 0.165137D-01 0.225765D-01 9 -0.359589D-02 -0.323372D-01 -0.307145D-02 0.247683D-01 10 -0.436417D-02 -0.772615D-02 0.275193D-03 0.760821D-03 0.102802D+00 11 -0.236824D-02 0.945348D-03 0.147767D-02 -0.138937D-02 -0.183540D-01 12 -0.199049D-02 0.169152D-02 -0.102397D-02 0.387784D-02 0.226793D-01 13 0.177698D-02 -0.527819D-02 -0.976297D-02 0.631669D-04 -0.430048D-02 14 -0.569267D-02 -0.372782D-02 -0.701003D-02 -0.164410D-02 0.806242D-03 15 0.259675D-02 0.252829D-02 0.942017D-03 0.185076D-02 -0.168988D-02 16 -0.681518D-03 0.231861D-03 0.102029D-02 -0.302083D-02 0.433937D-03 17 -0.178264D-02 -0.822537D-03 0.119482D-02 0.167842D-02 0.553873D-03 18 -0.658457D-02 0.196893D-03 0.164910D-02 0.138735D-02 0.875878D-03 19 -0.131847D-02 0.157410D-03 -0.769425D-03 0.377748D-03 0.179270D-02 20 -0.732835D-03 -0.336568D-03 -0.534022D-03 0.571961D-03 0.448425D-03 21 -0.349712D-03 -0.189563D-03 0.166136D-03 0.304550D-03 0.203464D-03 22 0.116829D-03 -0.158754D-02 -0.346186D-02 -0.494331D-03 0.212501D-03 23 0.142711D-05 -0.186078D-02 -0.958070D-03 0.127464D-02 0.460808D-04 24 0.824897D-04 0.200873D-03 0.606636D-03 -0.808470D-03 0.367145D-03 25 -0.944963D-03 0.144775D-03 0.297498D-03 -0.143230D-03 0.230425D-02 26 0.379410D-03 0.588214D-04 0.139016D-03 -0.397443D-03 0.134398D-02 27 0.108076D-02 0.447851D-03 -0.201284D-03 0.175456D-03 -0.186114D-02 28 0.133526D-02 0.219561D-02 -0.151913D-02 0.140800D-02 0.312388D-03 29 0.714321D-03 -0.860892D-03 -0.190206D-02 0.281495D-02 -0.115132D-03 30 0.168175D-02 0.118436D-02 0.232326D-02 -0.338791D-02 -0.422900D-03 11 12 13 14 15 11 0.221764D-01 12 -0.110575D-02 0.171984D-01 13 0.462144D-02 0.881834D-04 0.469862D+00 14 -0.252171D-02 -0.145090D-02 -0.535803D-01 0.220576D+00 15 -0.180199D-02 -0.412543D-03 -0.987029D-01 0.144432D+00 0.461091D+00 16 -0.145116D-02 0.204034D-02 -0.541251D-01 -0.116871D-02 0.100181D-01 17 0.146804D-02 0.825407D-03 0.108360D-02 -0.364464D-01 -0.122564D-01 18 0.174863D-02 0.138239D-02 0.125119D-01 -0.897171D-01 -0.277739D+00 19 0.385855D-02 0.203043D-02 -0.872282D-01 -0.279483D-01 -0.300166D-01 20 -0.401046D-02 -0.916404D-03 -0.391451D-01 -0.373040D-01 -0.241732D-01 21 -0.111563D-03 0.844144D-03 -0.275396D-01 -0.167114D-01 -0.427053D-01 22 0.122633D-03 0.224319D-03 -0.280808D+00 0.816831D-01 0.120579D+00 23 -0.480336D-03 -0.614967D-04 0.873112D-01 -0.499615D-01 -0.445715D-01 24 0.181747D-03 0.121047D-03 0.109329D+00 -0.380395D-01 -0.953156D-01 25 0.166206D-02 -0.160914D-02 -0.847676D-02 -0.774231D-02 0.341606D-02 26 -0.286062D-02 0.358933D-02 0.419592D-02 0.106451D-02 -0.458910D-02 27 0.280699D-02 -0.283366D-02 0.223905D-01 0.639715D-02 -0.982463D-02 28 -0.672697D-03 0.338144D-04 -0.788726D-02 0.816415D-02 -0.697414D-02 29 -0.811167D-04 -0.400293D-03 -0.559251D-02 0.388934D-02 -0.384276D-02 30 -0.594945D-03 0.383206D-04 -0.205201D-01 0.684850D-02 -0.134010D-01 16 17 18 19 20 16 0.225073D+00 17 0.108667D-01 0.176225D+00 18 -0.217012D-01 -0.187740D-01 0.448534D+00 19 -0.850435D-02 -0.793194D-02 -0.196431D-02 0.111860D+00 20 -0.350616D-02 -0.334472D-02 -0.747314D-03 0.529743D-01 0.541803D-01 21 -0.206839D-01 -0.145195D-01 -0.116444D-01 0.517372D-01 0.382057D-01 22 0.252532D-02 0.106260D-02 -0.261121D-02 -0.158457D-01 -0.151404D-02 23 -0.224663D-02 0.482267D-02 0.778478D-02 -0.197276D-01 -0.230967D-02 24 0.264243D-01 -0.747361D-02 -0.158491D-01 -0.199380D-01 -0.399249D-02 25 -0.839764D-01 -0.131222D-01 0.493483D-01 0.179291D-02 0.153474D-02 26 -0.242428D-01 -0.252262D-01 0.146696D-01 0.212034D-02 0.943198D-03 27 0.383461D-01 0.671866D-02 -0.598852D-01 0.195771D-02 -0.125798D-02 28 -0.769656D-01 0.865172D-02 -0.385266D-01 0.106363D-02 0.127115D-02 29 0.189545D-01 -0.218614D-01 0.942226D-02 -0.698259D-03 0.983524D-04 30 -0.342413D-01 0.448554D-02 -0.493297D-01 0.138874D-03 0.186012D-02 21 22 23 24 25 21 0.591864D-01 22 -0.374241D-04 0.296177D+00 23 -0.250720D-02 -0.744874D-01 0.625539D-01 24 0.377641D-03 -0.115408D+00 0.477890D-01 0.110458D+00 25 -0.210054D-02 0.109730D-02 -0.131170D-02 0.227457D-03 0.128192D+00 26 -0.252367D-03 0.268381D-03 0.832915D-03 -0.167328D-02 0.236012D-01 27 -0.322383D-02 -0.178399D-02 0.206749D-02 -0.253074D-02 -0.614121D-01 28 0.394925D-03 0.382394D-03 -0.157955D-02 0.444114D-03 -0.346782D-01 29 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Internal Forces: Max 0.000053878 RMS 0.000022896 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 --- 0.00546 0.01698 0.02772 0.03079 0.03673 Eigenvalues --- 0.04357 0.05271 0.05631 0.06288 0.08463 Eigenvalues --- 0.09024 0.09325 0.09889 0.11098 0.11964 Eigenvalues --- 0.12875 0.15016 0.17008 0.18362 0.19534 Eigenvalues --- 0.20648 0.21152 0.34367 0.376981000.00000 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= 46.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047752 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35691 -0.00002 0.00000 -0.00013 -0.00013 4.35678 R2 4.25753 0.00001 0.00000 0.00004 0.00004 4.25757 R3 4.21103 -0.00002 0.00000 -0.00020 -0.00020 4.21083 R4 3.59533 0.00002 0.00000 -0.00004 -0.00004 3.59529 R5 3.49733 0.00002 0.00000 0.00033 0.00033 3.49766 R6 2.69524 -0.00004 0.00000 -0.00015 -0.00015 2.69509 R7 3.47214 0.00005 0.00000 0.00045 0.00045 3.47259 R8 2.03858 0.00000 0.00000 -0.00001 -0.00001 2.03857 R9 3.44264 -0.00004 0.00000 -0.00021 -0.00021 3.44242 R10 3.49609 0.00000 0.00000 -0.00010 -0.00010 3.49600 A1 1.67376 -0.00005 0.00000 -0.00098 -0.00098 1.67279 A2 1.67126 0.00003 0.00000 0.00063 0.00063 1.67189 A3 2.64065 -0.00002 0.00000 -0.00023 -0.00023 2.64042 A4 1.87068 0.00000 0.00000 -0.00002 -0.00002 1.87066 A5 1.57272 0.00004 0.00000 0.00012 0.00012 1.57284 A6 1.88140 0.00003 0.00000 -0.00014 -0.00014 1.88126 A7 1.71400 -0.00001 0.00000 0.00018 0.00018 1.71418 A8 1.85893 -0.00003 0.00000 0.00009 0.00009 1.85902 A9 2.19476 -0.00001 0.00000 0.00002 0.00002 2.19478 A10 1.95340 0.00002 0.00000 0.00024 0.00024 1.95364 A11 2.11104 -0.00002 0.00000 -0.00013 -0.00013 2.11091 A12 2.05512 0.00003 0.00000 0.00028 0.00028 2.05540 A13 1.90563 -0.00002 0.00000 -0.00033 -0.00033 1.90530 A14 2.05810 -0.00003 0.00000 -0.00050 -0.00050 2.05760 A15 2.00047 0.00000 0.00000 0.00017 0.00017 2.00064 A16 2.12914 -0.00001 0.00000 0.00002 0.00002 2.12916 A17 2.04712 0.00000 0.00000 0.00007 0.00007 2.04720 A18 1.92197 0.00002 0.00000 0.00017 0.00017 1.92214 D1 -2.17923 -0.00002 0.00000 -0.00157 -0.00157 -2.18080 D2 1.72041 -0.00002 0.00000 -0.00136 -0.00136 1.71905 D3 2.31387 0.00002 0.00000 0.00037 0.00037 2.31424 D4 -0.06969 0.00003 0.00000 0.00058 0.00058 -0.06910 D5 -0.11420 -0.00001 0.00000 0.00003 0.00003 -0.11417 D6 -2.49776 0.00000 0.00000 0.00025 0.00025 -2.49751 D7 -1.22636 -0.00002 0.00000 -0.00079 -0.00079 -1.22715 D8 1.08009 -0.00003 0.00000 -0.00087 -0.00087 1.07921 D9 -3.01103 0.00003 0.00000 0.00036 0.00036 -3.01067 D10 -0.70458 0.00003 0.00000 0.00028 0.00028 -0.70430 D11 0.54695 0.00000 0.00000 -0.00007 -0.00007 0.54689 D12 2.85340 -0.00001 0.00000 -0.00015 -0.00015 2.85325 D13 0.13248 0.00003 0.00000 0.00076 0.00076 0.13324 D14 -2.33090 0.00001 0.00000 0.00026 0.00026 -2.33064 D15 2.54911 0.00001 0.00000 0.00038 0.00038 2.54949 D16 0.08573 -0.00001 0.00000 -0.00012 -0.00012 0.08562 Item Value Threshold Converged? 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NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 2 minutes 57.2 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:58:41 2010.