Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001539 0.001800 YES RMS Displacement 0.000437 0.001200 YES Predicted change in Energy=-4.442233D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3271 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2587 -DE/DX = -0.0001 ! ! R3 R(1,4) 2.2584 -DE/DX = 0.0 ! ! R4 R(1,5) 1.8948 -DE/DX = 0.0 ! ! R5 R(1,8) 1.9368 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0843 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0843 -DE/DX = -0.0001 ! ! R8 R(5,8) 1.4185 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0814 -DE/DX = -0.0001 ! ! R10 R(8,10) 1.0813 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 96.0467 -DE/DX = 0.0 ! ! A2 A(2,1,4) 96.0708 -DE/DX = 0.0 ! ! A3 A(2,1,5) 112.1873 -DE/DX = 0.0 ! ! A4 A(2,1,8) 155.6249 -DE/DX = 0.0 ! ! A5 A(3,1,5) 100.8012 -DE/DX = 0.0 ! ! A6 A(3,1,8) 90.2846 -DE/DX = 0.0 ! ! A7 A(4,1,5) 100.771 -DE/DX = 0.0 ! ! A8 A(4,1,8) 90.2927 -DE/DX = 0.0 ! ! A9 A(1,5,6) 109.8054 -DE/DX = 0.0 ! ! A10 A(1,5,7) 109.7921 -DE/DX = 0.0 ! ! A11 A(6,5,7) 116.1164 -DE/DX = 0.0 ! ! A12 A(6,5,8) 119.8928 -DE/DX = 0.0 ! ! A13 A(7,5,8) 119.8687 -DE/DX = 0.0 ! ! A14 A(1,8,9) 112.0265 -DE/DX = 0.0 ! ! A15 A(1,8,10) 112.0367 -DE/DX = 0.0 ! ! A16 A(5,8,9) 118.7447 -DE/DX = 0.0 ! ! A17 A(5,8,10) 118.7676 -DE/DX = 0.0 ! ! A18 A(9,8,10) 117.1355 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -64.3677 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 64.45 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) 36.7965 -DE/DX = 0.0 ! ! D4 D(3,1,5,7) 165.6142 -DE/DX = 0.0 ! ! D5 D(4,1,5,6) -165.5451 -DE/DX = 0.0 ! ! D6 D(4,1,5,7) -36.7275 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) 113.0597 -DE/DX = 0.0 ! ! D8 D(2,1,8,10) -112.9496 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) -141.5019 -DE/DX = 0.0 ! ! D10 D(3,1,8,10) -7.5112 -DE/DX = 0.0 ! ! D11 D(4,1,8,9) 7.5423 -DE/DX = 0.0 ! ! D12 D(4,1,8,10) 141.533 -DE/DX = 0.0 ! ! D13 D(6,5,8,9) 154.875 -DE/DX = 0.0 ! ! D14 D(6,5,8,10) 1.4206 -DE/DX = 0.0 ! ! D15 D(7,5,8,9) -1.4253 -DE/DX = 0.0 ! ! D16 D(7,5,8,10) -154.8797 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 9 5.282 Angstoms. Leave Link 103 at Sat Feb 6 19:43:14 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 -1.017195 0.417832 -0.216378 2 17 0 -1.002109 -1.481487 1.128109 3 17 0 -3.199734 0.290245 -0.783948 4 17 0 1.153278 0.294710 -0.828059 5 6 0 -1.007974 2.015624 0.802160 6 1 0 -1.921967 2.087521 1.381147 7 1 0 -0.081763 2.089351 1.361186 8 6 0 -1.023005 2.319602 -0.583265 9 1 0 -0.105502 2.644549 -1.054354 10 1 0 -1.950711 2.642793 -1.035086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.327077 0.000000 3 Cl 2.258736 3.409479 0.000000 4 Cl 2.258377 3.409862 4.353238 0.000000 5 C 1.894846 3.512272 3.208813 3.207829 0.000000 6 H 2.481645 3.694318 3.090392 4.189499 1.084334 7 H 2.481475 3.694894 4.190480 3.088504 1.084349 8 C 1.936844 4.168634 2.982735 2.982670 1.418460 9 H 2.547873 4.753022 3.897452 2.675347 2.157926 10 H 2.547977 4.752783 2.675371 3.897577 2.158140 6 7 8 9 10 6 H 0.000000 7 H 1.840314 0.000000 8 C 2.172765 2.172519 0.000000 9 H 3.088931 2.478637 1.081354 0.000000 10 H 2.479382 3.088913 1.081311 1.845310 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.000171 -0.110094 -0.045510 2 17 0 0.001544 2.173880 0.400301 3 17 0 2.176600 -0.239189 -0.634485 4 17 0 -2.176638 -0.236794 -0.634753 5 6 0 -0.001379 -1.148528 1.539450 6 1 0 0.918419 -0.981455 2.088848 7 1 0 -0.921895 -0.980929 2.087514 8 6 0 -0.001094 -1.994753 0.401059 9 1 0 -0.923905 -2.479319 0.113060 10 1 0 0.921405 -2.480225 0.113749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5773505 1.2402373 0.8676923 Leave Link 202 at Sat Feb 6 19:43:14 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -297.97084-100.62826-100.62806-100.59543 -35.60973 Alpha occ. eigenvalues -- -30.97050 -30.96148 -30.94436 -10.02720 -10.01044 Alpha occ. eigenvalues -- -9.19454 -9.19375 -9.16056 -6.96376 -6.96372 Alpha occ. eigenvalues -- -6.95793 -6.95770 -6.95676 -6.95658 -6.92951 Alpha occ. eigenvalues -- -6.92482 -6.92367 -3.95514 -2.53848 -2.52557 Alpha occ. eigenvalues -- -2.49188 -0.67805 -0.61924 -0.61739 -0.58187 Alpha occ. eigenvalues -- -0.48362 -0.37294 -0.33261 -0.26212 -0.23745 Alpha occ. eigenvalues -- -0.20353 -0.20126 -0.18528 -0.17880 -0.16410 Alpha occ. eigenvalues -- -0.16286 -0.15653 -0.14774 -0.13009 -0.11914 Alpha occ. eigenvalues -- -0.11137 -0.10040 -0.09902 Alpha virt. eigenvalues -- 0.01471 0.10122 0.16972 0.18304 0.19492 Alpha virt. eigenvalues -- 0.19981 0.27633 0.28774 0.33329 0.35346 Alpha virt. eigenvalues -- 0.37275 0.37923 0.41660 0.43350 0.46213 Alpha virt. eigenvalues -- 0.71407 0.71721 0.73407 0.76952 0.77724 Alpha virt. eigenvalues -- 0.78981 0.79775 0.84854 0.85782 0.90156 Alpha virt. eigenvalues -- 0.90462 0.93124 0.93628 0.99043 1.02808 Alpha virt. eigenvalues -- 1.05008 1.07356 1.11258 1.21939 1.23367 Alpha virt. eigenvalues -- 1.26622 1.45529 1.86581 1.94354 2.01328 Alpha virt. eigenvalues -- 3.19413 3.24146 3.26197 3.39109 3.40052 Alpha virt. eigenvalues -- 23.41012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.111097 0.251725 0.151454 0.151265 -0.101918 -0.033707 2 Cl 0.251725 17.305124 -0.029745 -0.029719 -0.013221 -0.001266 3 Cl 0.151454 -0.029745 17.354473 -0.001194 -0.021001 0.006142 4 Cl 0.151265 -0.029719 -0.001194 17.354554 -0.021039 0.000241 5 C -0.101918 -0.013221 -0.021001 -0.021039 6.131444 0.323668 6 H -0.033707 -0.001266 0.006142 0.000241 0.323668 0.512020 7 H -0.033700 -0.001265 0.000238 0.006163 0.323651 -0.028066 8 C -0.059739 0.000681 -0.023311 -0.023340 0.060053 -0.024130 9 H -0.026095 -0.000059 0.001765 -0.000970 -0.025229 0.002292 10 H -0.026047 -0.000059 -0.000990 0.001766 -0.025221 -0.002813 7 8 9 10 1 Ni -0.033700 -0.059739 -0.026095 -0.026047 2 Cl -0.001265 0.000681 -0.000059 -0.000059 3 Cl 0.000238 -0.023311 0.001765 -0.000990 4 Cl 0.006163 -0.023340 -0.000970 0.001766 5 C 0.323651 0.060053 -0.025229 -0.025221 6 H -0.028066 -0.024130 0.002292 -0.002813 7 H 0.512004 -0.024155 -0.002819 0.002292 8 C -0.024155 6.041304 0.328343 0.328366 9 H -0.002819 0.328343 0.511298 -0.031555 10 H 0.002292 0.328366 -0.031555 0.511223 Mulliken atomic charges: 1 1 Ni 0.615664 2 Cl -0.482195 3 Cl -0.437831 4 Cl -0.437727 5 C -0.631186 6 H 0.245619 7 H 0.245658 8 C -0.604071 9 H 0.243030 10 H 0.243040 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.615664 2 Cl -0.482195 3 Cl -0.437831 4 Cl -0.437727 5 C -0.139910 6 H 0.000000 7 H 0.000000 8 C -0.118001 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 1372.6197 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0050 Y= -4.6971 Z= 1.8666 Tot= 5.0544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.8827 YY= -82.9275 ZZ= -70.5452 XY= 0.0033 XZ= -0.0022 YZ= -2.5946 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4309 YY= -1.4757 ZZ= 10.9066 XY= 0.0033 XZ= -0.0022 YZ= -2.5946 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0133 YYY= -25.2181 ZZZ= 0.3268 XYY= -0.0190 XXY= 1.9729 XXZ= 13.8990 XZZ= 0.0009 YZZ= 0.1819 YYZ= -8.5670 XYZ= -0.0131 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -984.4559 YYYY= -787.1086 ZZZZ= -279.3710 XXXY= 0.0554 XXXZ= -0.0128 YYYX= -0.0481 YYYZ= 4.9552 ZZZX= 0.0095 ZZZY= 2.0501 XXYY= -268.7013 XXZZ= -198.5159 YYZZ= -178.0228 XXYZ= -4.3271 YYXZ= 0.0103 ZZXY= -0.0054 N-N= 7.331597244087D+02 E-N=-8.511711793248D+03 KE= 2.942101385624D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:43:14 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\C2H4Cl3Ni1(1-)\CSY07\06-Feb-2010 \0\\#p b3lyp/3-21g geom=connectivity opt(maxcycle=50) freq\\Initial op t and freq check\\-1,1\Ni,-1.0171952435,0.4178322414,-0.2163782206\Cl, -1.0021088139,-1.4814866376,1.1281088554\Cl,-3.1997339804,0.2902451952 ,-0.7839475015\Cl,1.1532781994,0.2947097991,-0.8280587084\C,-1.0079737 26,2.0156236587,0.8021599189\H,-1.9219674976,2.0875211542,1.3811472665 \H,-0.081762631,2.0893510383,1.3611858524\C,-1.023005099,2.3196015586, -0.583264732\H,-0.1055022045,2.6445487873,-1.0543541343\H,-1.950711053 5,2.6427932147,-1.0350859866\\Version=EM64L-GDVRevH.01\State=1-A\HF=-2 953.4824533\RMSD=7.180e-09\RMSF=3.724e-05\Dipole=-0.0020309,1.9865503, -0.0894422\Quadrupole=-7.0104892,1.9007248,5.1097644,0.0377664,0.11803 53,4.7255318\PG=C01 [X(C2H4Cl3Ni1)]\\@ The archive entry for this job was punched. TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Leave Link 9999 at Sat Feb 6 19:43:14 2010, MaxMem= 33554432 cpu: 0.1 Job cpu time: 0 days 0 hours 15 minutes 28.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:43:14 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=2,40=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=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/6=50,10=4,30=1,46=1/3; 99//99; Leave Link 1 at Sat Feb 6 19:43:14 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/1.chk Charge = -1 Multiplicity = 1 Ni,0,-1.0171952435,0.4178322414,-0.2163782206 Cl,0,-1.0021088139,-1.4814866376,1.1281088554 Cl,0,-3.1997339804,0.2902451952,-0.7839475015 Cl,0,1.1532781994,0.2947097991,-0.8280587084 C,0,-1.007973726,2.0156236587,0.8021599189 H,0,-1.9219674976,2.0875211542,1.3811472665 H,0,-0.081762631,2.0893510383,1.3611858524 C,0,-1.023005099,2.3196015586,-0.583264732 H,0,-0.1055022045,2.6445487873,-1.0543541343 H,0,-1.9507110535,2.6427932147,-1.0350859866 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 1 1 12 1 1 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 3 3 3 0 1 1 0 1 1 AtZEff= -25.4800000 -14.2400000 -14.2400000 -14.2400000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 NQMom= 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Sat Feb 6 19:43:14 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) 2.3271 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.2587 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2584 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.8948 calculate D2E/DX2 analytically ! ! R5 R(1,8) 1.9368 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0843 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0843 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.4185 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0813 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 96.0467 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 96.0708 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 112.1873 calculate D2E/DX2 analytically ! ! A4 A(2,1,8) 155.6249 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 100.8012 calculate D2E/DX2 analytically ! ! A6 A(3,1,8) 90.2846 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 100.771 calculate D2E/DX2 analytically ! ! A8 A(4,1,8) 90.2927 calculate D2E/DX2 analytically ! ! A9 A(1,5,6) 109.8054 calculate D2E/DX2 analytically ! ! A10 A(1,5,7) 109.7921 calculate D2E/DX2 analytically ! ! A11 A(6,5,7) 116.1164 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 119.8928 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 119.8687 calculate D2E/DX2 analytically ! ! A14 A(1,8,9) 112.0265 calculate D2E/DX2 analytically ! ! A15 A(1,8,10) 112.0367 calculate D2E/DX2 analytically ! ! A16 A(5,8,9) 118.7447 calculate D2E/DX2 analytically ! ! A17 A(5,8,10) 118.7676 calculate D2E/DX2 analytically ! ! A18 A(9,8,10) 117.1355 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -64.3677 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 64.45 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,6) 36.7965 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,7) 165.6142 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,6) -165.5451 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,7) -36.7275 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,9) 113.0597 calculate D2E/DX2 analytically ! ! D8 D(2,1,8,10) -112.9496 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,9) -141.5019 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,10) -7.5112 calculate D2E/DX2 analytically ! ! D11 D(4,1,8,9) 7.5423 calculate D2E/DX2 analytically ! ! D12 D(4,1,8,10) 141.533 calculate D2E/DX2 analytically ! ! D13 D(6,5,8,9) 154.875 calculate D2E/DX2 analytically ! ! D14 D(6,5,8,10) 1.4206 calculate D2E/DX2 analytically ! ! D15 D(7,5,8,9) -1.4253 calculate D2E/DX2 analytically ! ! D16 D(7,5,8,10) -154.8797 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 19:43:14 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 -1.017195 0.417832 -0.216378 2 17 0 -1.002109 -1.481487 1.128109 3 17 0 -3.199734 0.290245 -0.783948 4 17 0 1.153278 0.294710 -0.828059 5 6 0 -1.007974 2.015624 0.802160 6 1 0 -1.921967 2.087521 1.381147 7 1 0 -0.081763 2.089351 1.361186 8 6 0 -1.023005 2.319602 -0.583265 9 1 0 -0.105502 2.644549 -1.054354 10 1 0 -1.950711 2.642793 -1.035086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.327077 0.000000 3 Cl 2.258736 3.409479 0.000000 4 Cl 2.258377 3.409862 4.353238 0.000000 5 C 1.894846 3.512272 3.208813 3.207829 0.000000 6 H 2.481645 3.694318 3.090392 4.189499 1.084334 7 H 2.481475 3.694894 4.190480 3.088504 1.084349 8 C 1.936844 4.168634 2.982735 2.982670 1.418460 9 H 2.547873 4.753022 3.897452 2.675347 2.157926 10 H 2.547977 4.752783 2.675371 3.897577 2.158140 6 7 8 9 10 6 H 0.000000 7 H 1.840314 0.000000 8 C 2.172765 2.172519 0.000000 9 H 3.088931 2.478637 1.081354 0.000000 10 H 2.479382 3.088913 1.081311 1.845310 0.000000 Stoichiometry C2H4Cl3Ni(1-) Framework group C1[X(C2H4Cl3Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.000171 -0.110094 -0.045510 2 17 0 0.001544 2.173880 0.400301 3 17 0 2.176600 -0.239189 -0.634485 4 17 0 -2.176638 -0.236794 -0.634753 5 6 0 -0.001379 -1.148528 1.539450 6 1 0 0.918419 -0.981455 2.088848 7 1 0 -0.921895 -0.980929 2.087514 8 6 0 -0.001094 -1.994753 0.401059 9 1 0 -0.923905 -2.479319 0.113060 10 1 0 0.921405 -2.480225 0.113749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5773505 1.2402373 0.8676923 Leave Link 202 at Sat Feb 6 19:43:14 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. There are 94 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 94 basis functions, 180 primitive gaussians, 94 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 733.1597244087 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 19:43:15 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= 94 RedAO= T NBF= 94 NBsUse= 94 1.00D-06 NBFU= 94 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 631 NPtTot= 83366 NUsed= 87926 NTot= 87958 NSgBfM= 91 91 91 91 91 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:43:15 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 19:43:15 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/1.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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat Feb 6 19:43:15 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. Integral symmetry usage will be decided dynamically. 87823 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=11017667. IEnd= 133752 IEndB= 133752 NGot= 33554432 MDV= 23475878 LenX= 23475878 LenY= 23466601 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -2953.48245325378 DIIS: error= 3.88D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2953.48245325378 IErMin= 1 ErrMin= 3.88D-09 ErrMax= 3.88D-09 EMaxC= 1.00D-01 BMatC= 2.20D-15 BMatP= 2.20D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=2.25D-09 MaxDP=2.59D-08 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -2953.48245325 A.U. after 1 cycles Convg = 0.2252D-08 -V/T = 2.0039 KE= 2.942101385348D+03 PE=-8.511711792971D+03 EE= 1.882968229961D+03 Leave Link 502 at Sat Feb 6 19:43:18 2010, MaxMem= 33554432 cpu: 2.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 94 NBasis= 94 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 94 NOA= 48 NOB= 48 NVA= 46 NVB= 46 **** Warning!!: The largest alpha MO coefficient is 0.11122415D+02 Leave Link 801 at Sat Feb 6 19:43:18 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 19:43:18 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 19:43:18 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 19:43:46 2010, MaxMem= 33554432 cpu: 27.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 33554328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=10793432. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. 30 vectors produced by pass 0 Test12= 6.69D-15 3.03D-09 XBig12= 1.38D+02 7.63D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 6.69D-15 3.03D-09 XBig12= 4.48D+01 2.22D+00. 30 vectors produced by pass 2 Test12= 6.69D-15 3.03D-09 XBig12= 9.02D-01 2.16D-01. 30 vectors produced by pass 3 Test12= 6.69D-15 3.03D-09 XBig12= 5.31D-03 2.01D-02. 30 vectors produced by pass 4 Test12= 6.69D-15 3.03D-09 XBig12= 1.30D-05 7.35D-04. 27 vectors produced by pass 5 Test12= 6.69D-15 3.03D-09 XBig12= 3.50D-08 4.66D-05. 9 vectors produced by pass 6 Test12= 6.69D-15 3.03D-09 XBig12= 5.89D-11 1.28D-06. 3 vectors produced by pass 7 Test12= 6.69D-15 3.03D-09 XBig12= 6.91D-14 4.24D-08. Inverted reduced A of dimension 189 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.74 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 19:44:13 2010, MaxMem= 33554432 cpu: 27.2 (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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -297.97084-100.62826-100.62806-100.59543 -35.60973 Alpha occ. eigenvalues -- -30.97050 -30.96148 -30.94436 -10.02720 -10.01044 Alpha occ. eigenvalues -- -9.19454 -9.19375 -9.16056 -6.96376 -6.96372 Alpha occ. eigenvalues -- -6.95793 -6.95770 -6.95676 -6.95658 -6.92951 Alpha occ. eigenvalues -- -6.92482 -6.92367 -3.95514 -2.53848 -2.52557 Alpha occ. eigenvalues -- -2.49188 -0.67805 -0.61924 -0.61739 -0.58187 Alpha occ. eigenvalues -- -0.48362 -0.37294 -0.33261 -0.26212 -0.23745 Alpha occ. eigenvalues -- -0.20353 -0.20126 -0.18528 -0.17880 -0.16410 Alpha occ. eigenvalues -- -0.16286 -0.15653 -0.14774 -0.13009 -0.11914 Alpha occ. eigenvalues -- -0.11137 -0.10040 -0.09902 Alpha virt. eigenvalues -- 0.01471 0.10122 0.16972 0.18304 0.19492 Alpha virt. eigenvalues -- 0.19981 0.27633 0.28774 0.33329 0.35346 Alpha virt. eigenvalues -- 0.37275 0.37923 0.41660 0.43350 0.46213 Alpha virt. eigenvalues -- 0.71407 0.71721 0.73407 0.76952 0.77724 Alpha virt. eigenvalues -- 0.78981 0.79775 0.84854 0.85782 0.90156 Alpha virt. eigenvalues -- 0.90462 0.93124 0.93628 0.99043 1.02808 Alpha virt. eigenvalues -- 1.05008 1.07356 1.11258 1.21939 1.23367 Alpha virt. eigenvalues -- 1.26622 1.45529 1.86581 1.94354 2.01328 Alpha virt. eigenvalues -- 3.19413 3.24146 3.26197 3.39109 3.40052 Alpha virt. eigenvalues -- 23.41012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.111097 0.251725 0.151454 0.151265 -0.101918 -0.033707 2 Cl 0.251725 17.305123 -0.029745 -0.029719 -0.013221 -0.001266 3 Cl 0.151454 -0.029745 17.354473 -0.001194 -0.021001 0.006142 4 Cl 0.151265 -0.029719 -0.001194 17.354554 -0.021039 0.000241 5 C -0.101918 -0.013221 -0.021001 -0.021039 6.131444 0.323668 6 H -0.033707 -0.001266 0.006142 0.000241 0.323668 0.512020 7 H -0.033700 -0.001265 0.000238 0.006163 0.323651 -0.028066 8 C -0.059739 0.000681 -0.023311 -0.023340 0.060053 -0.024130 9 H -0.026095 -0.000059 0.001765 -0.000970 -0.025229 0.002292 10 H -0.026047 -0.000059 -0.000990 0.001766 -0.025221 -0.002813 7 8 9 10 1 Ni -0.033700 -0.059739 -0.026095 -0.026047 2 Cl -0.001265 0.000681 -0.000059 -0.000059 3 Cl 0.000238 -0.023311 0.001765 -0.000990 4 Cl 0.006163 -0.023340 -0.000970 0.001766 5 C 0.323651 0.060053 -0.025229 -0.025221 6 H -0.028066 -0.024130 0.002292 -0.002813 7 H 0.512004 -0.024155 -0.002819 0.002292 8 C -0.024155 6.041304 0.328343 0.328366 9 H -0.002819 0.328343 0.511298 -0.031555 10 H 0.002292 0.328366 -0.031555 0.511223 Mulliken atomic charges: 1 1 Ni 0.615663 2 Cl -0.482195 3 Cl -0.437831 4 Cl -0.437727 5 C -0.631186 6 H 0.245619 7 H 0.245658 8 C -0.604071 9 H 0.243030 10 H 0.243040 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.615663 2 Cl -0.482195 3 Cl -0.437831 4 Cl -0.437727 5 C -0.139910 6 H 0.000000 7 H 0.000000 8 C -0.118001 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 Ni 0.674794 2 Cl -0.648101 3 Cl -0.574777 4 Cl -0.574699 5 C 0.087917 6 H 0.009043 7 H 0.009050 8 C -0.043877 9 H 0.030297 10 H 0.030351 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ni 0.674794 2 Cl -0.648101 3 Cl -0.574777 4 Cl -0.574699 5 C 0.106011 6 H 0.000000 7 H 0.000000 8 C 0.016772 9 H 0.000000 10 H 0.000000 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 1372.6197 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0050 Y= -4.6971 Z= 1.8666 Tot= 5.0544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.8827 YY= -82.9274 ZZ= -70.5452 XY= 0.0033 XZ= -0.0022 YZ= -2.5946 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4309 YY= -1.4757 ZZ= 10.9066 XY= 0.0033 XZ= -0.0022 YZ= -2.5946 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0133 YYY= -25.2181 ZZZ= 0.3268 XYY= -0.0190 XXY= 1.9729 XXZ= 13.8990 XZZ= 0.0009 YZZ= 0.1819 YYZ= -8.5670 XYZ= -0.0131 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -984.4559 YYYY= -787.1085 ZZZZ= -279.3710 XXXY= 0.0554 XXXZ= -0.0128 YYYX= -0.0481 YYYZ= 4.9552 ZZZX= 0.0095 ZZZY= 2.0501 XXYY= -268.7013 XXZZ= -198.5159 YYZZ= -178.0228 XXYZ= -4.3271 YYXZ= 0.0103 ZZXY= -0.0054 N-N= 7.331597244087D+02 E-N=-8.511711794057D+03 KE= 2.942101385348D+03 Exact polarizability: 91.809 0.003 84.598 -0.001 1.405 59.811 Approx polarizability: 140.613 0.006 129.147 -0.005 1.773 86.078 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:44:13 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 19:44:14 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:44:14 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:44:55 2010, MaxMem= 33554432 cpu: 40.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-1.97471672D-03-1.84799217D+00 7.34374598D-01 Polarizability= 9.18089353D+01 3.02401197D-03 8.45979173D+01 -1.44414144D-03 1.40465629D+00 5.98110101D+01 Full mass-weighted force constant matrix: Low frequencies --- 0.0021 0.0028 0.0081 5.7052 6.3571 15.5290 Low frequencies --- 52.4872 121.4883 144.5376 Diagonal vibrational polarizability: 16.8106592 15.5010307 15.1767589 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 52.4761 121.4748 144.5364 Red. masses -- 7.9508 3.8116 16.7834 Frc consts -- 0.0129 0.0331 0.2066 IR Inten -- 0.5698 1.4182 8.4178 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.05 0.32 2 17 0.00 -0.04 0.23 0.16 0.00 0.00 -0.01 0.03 -0.16 3 17 -0.05 -0.06 -0.19 -0.02 0.10 -0.04 -0.18 0.13 -0.23 4 17 0.05 -0.06 -0.19 -0.02 -0.10 0.04 0.19 0.14 -0.22 5 6 0.00 0.29 0.16 -0.32 0.00 0.00 -0.01 -0.35 0.18 6 1 0.00 0.40 0.13 -0.49 0.10 0.25 -0.02 -0.43 0.22 7 1 0.00 0.40 0.13 -0.49 -0.10 -0.25 -0.02 -0.43 0.20 8 6 0.00 0.10 0.30 0.07 0.00 0.00 0.00 -0.15 0.05 9 1 0.00 0.04 0.39 0.21 -0.12 -0.23 0.00 -0.08 -0.08 10 1 0.00 0.04 0.39 0.21 0.12 0.23 0.00 -0.08 -0.06 4 5 6 A A A Frequencies -- 146.1640 176.0341 272.2668 Red. masses -- 7.2014 17.1325 3.4157 Frc consts -- 0.0906 0.3128 0.1492 IR Inten -- 0.4892 0.1494 2.1876 Atom AN X Y Z X Y Z X Y Z 1 28 -0.10 0.00 0.01 0.00 0.21 0.11 0.05 0.00 0.00 2 17 0.25 0.00 0.00 0.00 0.34 0.07 0.00 0.00 0.00 3 17 -0.10 0.12 0.11 -0.05 -0.33 -0.05 0.05 0.08 -0.03 4 17 -0.10 -0.11 -0.11 0.05 -0.33 -0.05 0.05 -0.08 0.03 5 6 0.32 -0.01 0.00 0.00 -0.14 -0.11 -0.06 0.00 0.00 6 1 0.48 -0.03 -0.26 0.00 -0.27 -0.07 0.04 -0.25 -0.09 7 1 0.47 0.02 0.26 0.00 -0.27 -0.07 0.04 0.25 0.09 8 6 -0.03 0.00 0.00 0.00 0.07 -0.26 -0.38 0.00 0.00 9 1 -0.13 0.03 0.26 0.00 0.15 -0.38 -0.53 0.25 0.07 10 1 -0.13 -0.03 -0.26 0.00 0.15 -0.38 -0.53 -0.25 -0.07 7 8 9 A A A Frequencies -- 298.1382 314.9844 377.7433 Red. masses -- 29.8144 22.5860 18.4467 Frc consts -- 1.5614 1.3203 1.5508 IR Inten -- 12.8385 29.9702 67.4406 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.15 0.23 0.00 -0.31 -0.07 0.41 0.00 0.00 2 17 0.00 -0.21 -0.05 0.00 0.56 0.10 -0.02 0.00 0.00 3 17 0.54 -0.02 -0.19 0.20 0.06 -0.05 -0.33 0.01 0.08 4 17 -0.54 -0.02 -0.19 -0.20 0.06 -0.05 -0.33 -0.01 -0.08 5 6 0.00 -0.08 0.13 0.00 -0.14 0.09 0.00 0.00 0.00 6 1 0.01 -0.15 0.15 0.00 -0.07 0.06 -0.10 -0.30 0.26 7 1 0.00 -0.15 0.15 0.00 -0.07 0.06 -0.10 0.30 -0.26 8 6 0.00 0.10 0.01 0.00 -0.27 0.19 0.04 0.00 0.00 9 1 -0.01 0.19 -0.10 0.00 -0.31 0.25 -0.03 0.27 -0.24 10 1 0.01 0.19 -0.10 0.00 -0.31 0.25 -0.03 -0.27 0.24 10 11 12 A A A Frequencies -- 506.1548 563.8391 737.0750 Red. masses -- 7.7302 5.2883 1.1192 Frc consts -- 1.1668 0.9905 0.3582 IR Inten -- 3.3384 4.1161 0.8261 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.17 -0.07 0.00 -0.04 0.12 -0.03 0.00 0.00 2 17 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 4 17 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 5 6 0.00 -0.20 -0.06 0.00 0.34 -0.39 0.06 0.00 0.00 6 1 0.00 -0.06 -0.10 -0.01 0.36 -0.38 -0.06 -0.44 0.32 7 1 0.00 -0.06 -0.10 0.01 0.36 -0.38 -0.06 0.44 -0.32 8 6 0.00 -0.52 0.34 0.00 -0.21 -0.06 0.05 0.00 0.00 9 1 -0.02 -0.44 0.25 -0.01 -0.26 0.03 -0.04 0.34 -0.28 10 1 0.02 -0.44 0.25 0.01 -0.26 0.03 -0.04 -0.34 0.28 13 14 15 A A A Frequencies -- 870.3106 945.8544 1048.3280 Red. masses -- 1.0389 1.0638 1.1293 Frc consts -- 0.4636 0.5608 0.7312 IR Inten -- 1.1433 0.0245 11.8523 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.05 0.00 0.00 0.04 0.00 0.00 0.00 0.02 0.00 6 1 0.24 -0.27 -0.38 -0.07 -0.34 0.27 -0.01 -0.27 0.10 7 1 0.24 0.27 0.38 -0.07 0.34 -0.27 0.01 -0.27 0.10 8 6 -0.02 0.00 0.00 -0.06 0.00 0.00 0.00 0.05 -0.09 9 1 0.20 -0.18 -0.39 0.14 -0.49 0.21 0.03 -0.39 0.51 10 1 0.20 0.18 0.40 0.14 0.49 -0.21 -0.03 -0.39 0.51 16 17 18 A A A Frequencies -- 1062.8017 1220.3504 1261.9543 Red. masses -- 1.2689 2.7362 1.3657 Frc consts -- 0.8445 2.4009 1.2814 IR Inten -- 30.9334 13.5361 0.0504 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.13 -0.04 0.00 0.15 0.24 0.13 0.00 0.00 6 1 -0.02 -0.62 0.22 -0.09 0.20 0.41 -0.10 0.39 0.25 7 1 0.02 -0.62 0.22 0.09 0.20 0.41 -0.10 -0.39 -0.25 8 6 0.00 -0.03 0.07 0.00 -0.19 -0.20 -0.13 0.00 0.00 9 1 -0.02 0.16 -0.19 0.06 -0.29 -0.34 0.10 -0.15 -0.48 10 1 0.02 0.16 -0.19 -0.06 -0.28 -0.34 0.10 0.15 0.48 19 20 21 A A A Frequencies -- 1500.3756 1558.4975 3163.5629 Red. masses -- 1.1071 1.3116 1.0535 Frc consts -- 1.4684 1.8770 6.2120 IR Inten -- 9.8149 0.6727 3.5314 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 0.06 0.00 -0.05 -0.11 0.00 -0.02 -0.06 6 1 0.28 -0.14 -0.37 -0.31 0.13 0.37 0.60 0.10 0.35 7 1 -0.28 -0.14 -0.37 0.31 0.13 0.37 -0.60 0.10 0.35 8 6 0.00 0.05 0.04 0.00 0.09 0.08 0.00 0.00 0.00 9 1 0.29 -0.34 -0.25 0.30 -0.31 -0.22 0.05 0.02 0.02 10 1 -0.29 -0.34 -0.25 -0.30 -0.31 -0.22 -0.05 0.02 0.02 22 23 24 A A A Frequencies -- 3189.3545 3246.3083 3286.5297 Red. masses -- 1.0549 1.1138 1.1149 Frc consts -- 6.3222 6.9157 7.0949 IR Inten -- 2.9187 2.8757 4.4092 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.09 0.00 0.00 0.03 0.00 0.00 6 1 -0.05 -0.01 -0.03 -0.56 -0.10 -0.35 -0.18 -0.04 -0.12 7 1 0.05 -0.01 -0.03 -0.56 0.10 0.34 -0.18 0.04 0.12 8 6 0.00 -0.06 -0.03 -0.03 0.00 0.00 0.09 0.00 0.00 9 1 0.61 0.31 0.19 0.19 0.10 0.06 -0.57 -0.30 -0.18 10 1 -0.60 0.30 0.18 0.19 -0.10 -0.06 -0.57 0.31 0.18 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 190.87321 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1144.159881455.158022079.93226 X 1.00000 0.00012 -0.00003 Y -0.00012 0.99941 -0.03431 Z 0.00002 0.03431 0.99941 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07570 0.05952 0.04164 Rotational constants (GHZ): 1.57735 1.24024 0.86769 Zero-point vibrational energy 155904.0 (Joules/Mol) 37.26195 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.50 174.77 207.96 210.30 253.27 (Kelvin) 391.73 428.95 453.19 543.49 728.24 811.24 1060.49 1252.18 1360.87 1508.31 1529.13 1755.81 1815.67 2158.70 2242.33 4551.66 4588.76 4670.71 4728.58 Zero-point correction= 0.059381 (Hartree/Particle) Thermal correction to Energy= 0.067953 Thermal correction to Enthalpy= 0.068897 Thermal correction to Gibbs Free Energy= 0.024122 Sum of electronic and zero-point Energies= -2953.423073 Sum of electronic and thermal Energies= -2953.414500 Sum of electronic and thermal Enthalpies= -2953.413556 Sum of electronic and thermal Free Energies= -2953.458331 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.641 27.345 94.237 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.645 Rotational 0.889 2.981 29.628 Vibrational 40.864 21.384 22.965 Vibration 1 0.596 1.977 4.722 Vibration 2 0.609 1.931 3.077 Vibration 3 0.616 1.909 2.743 Vibration 4 0.617 1.907 2.722 Vibration 5 0.628 1.872 2.370 Vibration 6 0.675 1.724 1.582 Vibration 7 0.691 1.677 1.427 Vibration 8 0.702 1.645 1.336 Vibration 9 0.748 1.518 1.048 Vibration 10 0.861 1.236 0.643 Vibration 11 0.920 1.110 0.516 Q Log10(Q) Ln(Q) Total Bot 0.803001D-11 -11.095284 -25.547836 Total V=0 0.165152D+17 16.217884 37.343058 Vib (Bot) 0.116298D-24 -24.934426 -57.413638 Vib (Bot) 1 0.393840D+01 0.595320 1.370776 Vib (Bot) 2 0.168173D+01 0.225755 0.519820 Vib (Bot) 3 0.140507D+01 0.147697 0.340084 Vib (Bot) 4 0.138879D+01 0.142636 0.328431 Vib (Bot) 5 0.114252D+01 0.057864 0.133238 Vib (Bot) 6 0.709001D+00 -0.149353 -0.343898 Vib (Bot) 7 0.638548D+00 -0.194806 -0.448558 Vib (Bot) 8 0.598578D+00 -0.222879 -0.513198 Vib (Bot) 9 0.479401D+00 -0.319301 -0.735219 Vib (Bot) 10 0.322931D+00 -0.490890 -1.130316 Vib (Bot) 11 0.274619D+00 -0.561270 -1.292371 Vib (V=0) 0.239189D+03 2.378742 5.477256 Vib (V=0) 1 0.447002D+01 0.650309 1.497392 Vib (V=0) 2 0.225448D+01 0.353046 0.812919 Vib (V=0) 3 0.199138D+01 0.299154 0.688827 Vib (V=0) 4 0.197605D+01 0.295798 0.681101 Vib (V=0) 5 0.174714D+01 0.242327 0.557980 Vib (V=0) 6 0.136757D+01 0.135950 0.313037 Vib (V=0) 7 0.131101D+01 0.117607 0.270801 Vib (V=0) 8 0.127993D+01 0.107187 0.246808 Vib (V=0) 9 0.119269D+01 0.076529 0.176215 Vib (V=0) 10 0.109522D+01 0.039501 0.090954 Vib (V=0) 11 0.107045D+01 0.029567 0.068081 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.103651D+09 8.015573 18.456538 Rotational 0.666146D+06 5.823569 13.409264 Initial opt and freq check IR Spectrum 3 3 33 1 1 11 11 2 2 11 5 5 22 00 9 8 7 5 5 3 322 1111 8 4 86 5 0 62 64 4 7 3 6 0 7 197 7442 5 7 6 94 8 0 20 38 6 0 7 4 6 8 582 6651 2 X X XX X X XX XX X X X X X XXX XXXX X X X XX X XX X X X XX X XX X XX X XX X X X X X X X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000067526 0.000023756 -0.000005575 2 17 0.000010696 -0.000019105 -0.000011267 3 17 0.000048111 0.000009650 0.000013752 4 17 0.000006296 -0.000004746 0.000000371 5 6 0.000017685 0.000003577 0.000085121 6 1 0.000033818 -0.000016716 -0.000032180 7 1 -0.000054780 -0.000017838 -0.000013335 8 6 0.000033172 0.000038609 -0.000081167 9 1 -0.000080573 -0.000007715 0.000018347 10 1 0.000053101 -0.000009473 0.000025933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085121 RMS 0.000037237 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.221712D+00 2 0.174808D-03 0.268698D+00 3 -0.904780D-03 0.191468D-01 0.138803D+00 4 -0.131685D-01 0.266452D-03 -0.170739D-03 0.132516D-01 5 0.327258D-03 -0.487533D-01 0.296235D-01 -0.423076D-03 0.576196D-01 6 -0.166601D-03 0.237999D-01 -0.280358D-01 0.198606D-03 -0.382151D-01 7 -0.803327D-01 -0.982574D-02 -0.168177D-01 -0.951886D-03 0.383228D-02 8 -0.466068D-03 -0.163460D-01 0.433113D-03 0.530746D-02 0.309321D-03 9 -0.166545D-01 -0.239710D-02 -0.203274D-01 -0.450256D-02 0.282967D-02 10 -0.797872D-01 0.966538D-02 0.180703D-01 -0.766646D-03 -0.377332D-02 11 0.345392D-03 -0.163178D-01 0.461665D-03 -0.525298D-02 0.292516D-03 12 0.179060D-01 -0.256342D-02 -0.210358D-01 0.449110D-02 0.291029D-02 13 -0.176531D-01 -0.783527D-03 -0.243910D-03 0.777277D-03 0.189327D-04 14 -0.351004D-03 -0.677972D-01 -0.396387D-01 0.262494D-04 -0.508204D-02 15 -0.188026D-03 -0.783887D-01 -0.437808D-01 -0.341519D-04 0.140481D-02 16 -0.175946D-02 -0.163964D-02 0.549938D-05 0.163679D-03 0.265381D-04 17 0.106999D-01 -0.857019D-02 -0.130569D-01 0.241646D-04 0.613289D-03 18 0.402227D-02 -0.402274D-02 -0.365158D-02 -0.366064D-05 -0.173955D-03 19 -0.182636D-02 0.156487D-02 -0.187866D-04 0.169893D-03 -0.323692D-04 20 -0.109718D-01 -0.860005D-02 -0.128340D-01 -0.212013D-04 0.613108D-03 21 -0.405721D-02 -0.407477D-02 -0.357002D-02 0.000000D+00 -0.173121D-03 22 -0.212454D-01 0.611759D-03 -0.241201D-04 0.401614D-03 0.284192D-04 23 0.192885D-04 -0.751654D-01 -0.327378D-02 0.746145D-04 -0.415257D-02 24 -0.863576D-04 0.534644D-01 -0.240308D-01 0.214983D-04 0.232562D-02 25 -0.296622D-02 0.320950D-02 0.670868D-03 0.641908D-04 -0.188565D-03 26 -0.127661D-01 -0.135867D-01 0.970540D-02 0.595075D-03 -0.730099D-03 27 -0.112342D-02 -0.251739D-02 0.282016D-02 0.107373D-03 -0.263851D-03 28 -0.297310D-02 -0.324385D-02 -0.566590D-03 0.587568D-04 0.183899D-03 29 0.129883D-01 -0.135613D-01 0.943283D-02 -0.596758D-03 -0.729806D-03 30 0.125262D-02 -0.244691D-02 0.280866D-02 -0.108159D-03 -0.267854D-03 6 7 8 9 10 6 0.293332D-01 7 -0.348854D-02 0.952577D-01 8 0.251967D-02 0.122255D-01 0.210876D-01 9 -0.710822D-03 0.223917D-01 -0.158390D-02 0.144162D-01 10 0.348119D-02 -0.769176D-02 -0.429969D-03 -0.999171D-03 0.944959D-01 11 0.262705D-02 0.425301D-03 0.657687D-03 0.581132D-03 -0.121228D-01 12 -0.868946D-03 0.123530D-02 0.590637D-03 0.415238D-02 -0.240530D-01 13 -0.350789D-04 0.142317D-02 -0.148207D-02 -0.447211D-03 0.147395D-02 14 0.224065D-02 -0.225353D-02 0.216128D-02 -0.532622D-04 0.223931D-02 15 -0.252010D-02 -0.238681D-02 -0.162220D-02 -0.426009D-03 0.235207D-02 16 -0.307011D-03 -0.261993D-03 -0.599989D-03 -0.895177D-03 0.303540D-03 17 0.158579D-03 -0.112955D-02 -0.688140D-03 -0.396032D-03 -0.103139D-02 18 0.539322D-04 -0.102905D-02 0.386639D-03 0.246932D-03 0.299726D-05 19 0.303756D-03 0.295303D-03 -0.583076D-04 -0.233126D-03 -0.226795D-03 20 0.159369D-03 0.103154D-02 -0.278281D-03 -0.919706D-04 0.112908D-02 21 0.464282D-04 -0.196442D-05 0.293005D-03 0.401566D-03 0.103957D-02 22 0.134401D-04 -0.607315D-02 -0.952098D-02 0.172886D-03 -0.610513D-02 23 0.691598D-02 -0.227364D-02 -0.680334D-02 0.248606D-02 0.232136D-02 24 0.260159D-02 0.302951D-03 0.850282D-03 0.272716D-02 -0.129476D-03 25 0.191789D-03 -0.179476D-03 -0.133325D-02 0.144682D-03 -0.151129D-02 26 -0.108563D-03 -0.469488D-03 -0.168420D-03 -0.310833D-03 0.153900D-02 27 0.473656D-04 -0.552690D-04 -0.592753D-03 -0.128695D-03 0.176985D-03 28 -0.191551D-03 -0.148516D-02 -0.364228D-02 0.102245D-02 -0.184615D-03 29 -0.974724D-04 -0.156262D-02 0.683193D-04 -0.106376D-02 0.463341D-03 30 0.531309D-04 -0.150576D-03 -0.127449D-02 -0.351341D-03 0.585056D-04 11 12 13 14 15 11 0.210245D-01 12 -0.136779D-02 0.153646D-01 13 0.145148D-02 0.416295D-03 0.629067D+00 14 0.216614D-02 -0.993625D-04 0.578906D-03 0.173143D+00 15 -0.165699D-02 -0.491182D-03 0.160180D-03 0.127026D-01 0.653992D+00 16 0.670100D-04 0.237055D-03 -0.261721D+00 0.184744D-01 0.127817D+00 17 -0.280649D-03 -0.712337D-04 0.271090D-01 -0.329705D-01 -0.123501D-01 18 0.292277D-03 0.397015D-03 0.125658D+00 -0.106333D-01 -0.135330D+00 19 0.613408D-03 0.911183D-03 -0.267043D+00 -0.191595D-01 -0.124931D+00 20 -0.687788D-03 -0.421584D-03 -0.278275D-01 -0.330556D-01 -0.120006D-01 21 0.376729D-03 0.208179D-03 -0.122750D+00 -0.104662D-01 -0.129874D+00 22 0.954155D-02 0.000000D+00 -0.933363D-01 0.285317D-03 -0.241192D-02 23 -0.677028D-02 0.244195D-02 0.101537D-02 -0.458357D-01 0.989867D-01 24 0.657312D-03 0.273190D-02 -0.236463D-02 0.304123D-01 -0.311819D+00 25 0.361116D-02 -0.998577D-03 0.379175D-02 0.928396D-03 -0.293003D-02 26 0.817769D-04 -0.109969D-02 0.141379D-02 0.363922D-02 -0.355321D-02 27 -0.134998D-02 -0.332280D-03 0.301693D-01 0.779185D-02 -0.151780D-01 28 0.132047D-02 -0.144508D-03 0.321964D-02 -0.768482D-03 0.255193D-02 29 -0.166101D-03 -0.319798D-03 -0.149435D-02 0.363181D-02 -0.352228D-02 30 -0.621407D-03 -0.125858D-03 -0.305627D-01 0.774342D-02 -0.145727D-01 16 17 18 19 20 16 0.274411D+00 17 -0.194346D-01 0.341227D-01 18 -0.138814D+00 0.110234D-01 0.142350D+00 19 -0.166406D-01 -0.273082D-02 -0.145566D-01 0.280267D+00 20 0.274657D-02 0.396956D-02 0.256471D-02 0.201477D-01 0.342094D-01 21 0.151382D-01 0.265500D-02 0.103156D-01 0.135781D+00 0.108615D-01 22 0.374845D-02 -0.124920D-01 0.260575D-01 0.320605D-02 0.127032D-01 23 -0.546537D-04 0.220917D-02 0.814746D-03 0.719497D-04 0.223608D-02 24 -0.244688D-02 0.986742D-02 -0.114446D-01 0.211123D-02 0.961345D-02 25 0.820129D-03 -0.595861D-03 -0.130654D-02 0.936781D-03 0.382152D-03 26 0.682374D-03 0.455276D-02 -0.572502D-03 0.284279D-03 -0.295881D-02 27 -0.709699D-03 0.438319D-02 -0.390039D-02 0.329188D-04 -0.222162D-02 28 0.935744D-03 -0.418829D-03 -0.315065D-04 0.861134D-03 0.680289D-03 29 -0.267962D-03 -0.295799D-02 0.320734D-03 -0.701143D-03 0.455237D-02 30 -0.257961D-04 -0.221327D-02 0.962992D-03 0.599289D-03 0.437064D-02 21 22 23 24 25 21 0.136408D+00 22 -0.263861D-01 0.660648D+00 23 0.768924D-03 -0.179992D-02 0.257705D+00 24 -0.109537D-01 -0.812548D-03 -0.203730D+00 0.553071D+00 25 0.291335D-04 -0.268317D+00 -0.780409D-01 0.107775D+00 0.282518D+00 26 0.314332D-03 -0.811846D-01 -0.618623D-01 0.492165D-01 0.810305D-01 27 0.959226D-03 0.983906D-01 0.481966D-01 -0.103547D+00 -0.115523D+00 28 0.120730D-02 -0.272927D+00 0.786666D-01 -0.104371D+00 -0.151573D-01 29 -0.555380D-03 0.818272D-01 -0.615603D-01 0.473222D-01 -0.900310D-02 30 -0.394107D-02 -0.949989D-01 0.463924D-01 -0.993363D-01 0.119459D-01 26 27 28 29 30 26 0.656058D-01 27 -0.492625D-01 0.111896D+00 28 0.887517D-02 -0.114661D-01 0.287652D+00 29 0.542686D-02 -0.416358D-02 -0.816530D-01 0.652961D-01 30 -0.432898D-02 0.736401D-02 0.111990D+00 -0.473535D-01 0.107138D+00 Leave Link 716 at Sat Feb 6 19:44:55 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077696 RMS 0.000023052 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 --- 0.00455 0.01218 0.02110 0.02182 0.02556 Eigenvalues --- 0.02849 0.03175 0.05119 0.05791 0.05974 Eigenvalues --- 0.07355 0.07974 0.08982 0.10352 0.11519 Eigenvalues --- 0.12006 0.14705 0.15453 0.16032 0.36131 Eigenvalues --- 0.36332 0.36930 0.37151 0.378721000.00000 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= 67.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00081091 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39754 0.00001 0.00000 0.00013 0.00013 4.39767 R2 4.26839 -0.00005 0.00000 -0.00050 -0.00050 4.26789 R3 4.26771 0.00001 0.00000 0.00016 0.00016 4.26788 R4 3.58074 -0.00002 0.00000 -0.00008 -0.00008 3.58066 R5 3.66011 0.00001 0.00000 0.00012 0.00012 3.66023 R6 2.04909 -0.00005 0.00000 -0.00013 -0.00013 2.04896 R7 2.04912 -0.00006 0.00000 -0.00016 -0.00016 2.04896 R8 2.68050 0.00004 0.00000 0.00008 0.00008 2.68058 R9 2.04346 -0.00008 0.00000 -0.00022 -0.00022 2.04324 R10 2.04338 -0.00006 0.00000 -0.00014 -0.00014 2.04324 A1 1.67633 0.00000 0.00000 -0.00010 -0.00010 1.67623 A2 1.67675 -0.00002 0.00000 -0.00052 -0.00052 1.67623 A3 1.95804 0.00001 0.00000 0.00118 0.00118 1.95922 A4 2.71617 0.00002 0.00000 0.00120 0.00120 2.71737 A5 1.75931 -0.00001 0.00000 -0.00053 -0.00053 1.75878 A6 1.57576 -0.00001 0.00000 -0.00005 -0.00005 1.57571 A7 1.75879 0.00001 0.00000 -0.00003 -0.00003 1.75875 A8 1.57590 0.00001 0.00000 -0.00018 -0.00018 1.57572 A9 1.91647 -0.00001 0.00000 -0.00017 -0.00017 1.91630 A10 1.91623 0.00001 0.00000 0.00007 0.00007 1.91631 A11 2.02661 0.00000 0.00000 0.00003 0.00003 2.02665 A12 2.09252 0.00000 0.00000 -0.00022 -0.00022 2.09230 A13 2.09210 0.00001 0.00000 0.00020 0.00020 2.09231 A14 1.95523 0.00002 0.00000 0.00014 0.00014 1.95537 A15 1.95541 0.00000 0.00000 -0.00005 -0.00005 1.95536 A16 2.07249 0.00002 0.00000 0.00028 0.00028 2.07277 A17 2.07289 -0.00001 0.00000 -0.00012 -0.00012 2.07276 A18 2.04440 -0.00001 0.00000 -0.00014 -0.00014 2.04426 D1 -1.12343 -0.00001 0.00000 -0.00069 -0.00069 -1.12412 D2 1.12486 -0.00001 0.00000 -0.00072 -0.00072 1.12415 D3 0.64222 -0.00001 0.00000 -0.00071 -0.00071 0.64151 D4 2.89051 -0.00001 0.00000 -0.00074 -0.00074 2.88977 D5 -2.88931 0.00000 0.00000 -0.00042 -0.00042 -2.88973 D6 -0.64102 0.00000 0.00000 -0.00045 -0.00045 -0.64147 D7 1.97326 0.00000 0.00000 -0.00087 -0.00087 1.97239 D8 -1.97134 0.00000 0.00000 -0.00098 -0.00098 -1.97232 D9 -2.46967 0.00000 0.00000 -0.00049 -0.00049 -2.47016 D10 -0.13110 0.00000 0.00000 -0.00060 -0.00060 -0.13169 D11 0.13164 0.00001 0.00000 0.00010 0.00010 0.13174 D12 2.47022 0.00001 0.00000 -0.00001 -0.00001 2.47021 D13 2.70308 0.00000 0.00000 0.00007 0.00007 2.70315 D14 0.02479 0.00001 0.00000 0.00005 0.00005 0.02484 D15 -0.02488 0.00000 0.00000 0.00003 0.00003 -0.02485 D16 -2.70316 0.00000 0.00000 0.00001 0.00001 -2.70315 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002885 0.001800 NO RMS Displacement 0.000811 0.001200 YES Predicted change in Energy=-8.911495D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:44:55 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\Freq\RB3LYP\3-21G\C2H4Cl3Ni1(1-)\CSY07\06-Feb-2010 \0\\#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq\ \Initial opt and freq check\\-1,1\Ni,-1.0171952435,0.4178322414,-0.216 3782206\Cl,-1.0021088139,-1.4814866376,1.1281088554\Cl,-3.1997339804,0 .2902451952,-0.7839475015\Cl,1.1532781994,0.2947097991,-0.8280587084\C ,-1.007973726,2.0156236587,0.8021599189\H,-1.9219674976,2.0875211542,1 .3811472665\H,-0.081762631,2.0893510383,1.3611858524\C,-1.023005099,2. 3196015586,-0.583264732\H,-0.1055022045,2.6445487873,-1.0543541343\H,- 1.9507110535,2.6427932147,-1.0350859866\\Version=EM64L-GDVRevH.01\Stat e=1-A\HF=-2953.4824533\RMSD=2.252e-09\RMSF=3.724e-05\ZeroPoint=0.05938 07\Thermal=0.0679529\Dipole=-0.0020311,1.98655,-0.0894422\DipoleDeriv= 1.1031092,-0.0024803,-0.0045639,-0.0027476,0.2978278,-0.3558263,-0.004 6124,-0.327993,0.6234452,-0.3785896,0.0035222,-0.003491,0.0030445,-0.8 607026,0.2576315,-0.0035389,0.3082664,-0.7050101,-0.9639421,0.0088495, -0.1223756,-0.0408798,-0.3209773,-0.0432918,-0.1831121,-0.0446954,-0.4 394112,-0.9575692,-0.0110797,0.1328875,0.038766,-0.3208172,-0.0438204, 0.1937013,-0.0440862,-0.4457102,0.160114,-0.0014257,-0.0029917,0.00276 85,0.2086318,0.2726393,-0.0026909,-0.1405034,-0.104995,-0.0265649,-0.0 114817,0.0512184,-0.0021517,0.0451683,-0.0802836,0.0376479,-0.0373974, 0.0085269,-0.0285266,0.0104751,-0.0502945,0.0003288,0.04525,-0.0803379 ,-0.0366742,-0.0376953,0.0104277,0.1156086,0.0029838,-0.0019982,-0.000 5221,-0.1596425,-0.0726854,-0.0023512,0.2491844,-0.0875957,-0.0109361, -0.0368911,0.0520246,-0.0090952,0.0325574,0.0731673,0.0327548,0.037883 2,0.0692693,-0.0127033,0.0375278,-0.0504156,0.0104885,0.0327044,0.0728 074,-0.0311243,0.0370367,0.071053\Polar=91.8063821,-0.0825541,79.36434 14,-0.2598064,-10.2127825,65.0471391\PG=C01 [X(C2H4Cl3Ni1)]\NImag=0\\0 .22171207,0.00017481,0.26869801,-0.00090478,0.01914682,0.13880342,-0.0 1316849,0.00026645,-0.00017074,0.01325161,0.00032726,-0.04875330,0.029 62353,-0.00042308,0.05761958,-0.00016660,0.02379989,-0.02803580,0.0001 9861,-0.03821514,0.02933322,-0.08033274,-0.00982574,-0.01681775,-0.000 95189,0.00383228,-0.00348854,0.09525770,-0.00046607,-0.01634599,0.0004 3311,0.00530746,0.00030932,0.00251967,0.01222546,0.02108756,-0.0166544 7,-0.00239710,-0.02032740,-0.00450256,0.00282967,-0.00071082,0.0223917 0,-0.00158390,0.01441623,-0.07978720,0.00966538,0.01807030,-0.00076665 ,-0.00377332,0.00348119,-0.00769176,-0.00042997,-0.00099917,0.09449593 ,0.00034539,-0.01631779,0.00046167,-0.00525298,0.00029252,0.00262705,0 .00042530,0.00065769,0.00058113,-0.01212279,0.02102450,0.01790598,-0.0 0256342,-0.02103584,0.00449110,0.00291029,-0.00086895,0.00123530,0.000 59064,0.00415238,-0.02405297,-0.00136779,0.01536464,-0.01765313,-0.000 78353,-0.00024391,0.00077728,0.00001893,-0.00003508,0.00142317,-0.0014 8207,-0.00044721,0.00147395,0.00145148,0.00041630,0.62906675,-0.000351 00,-0.06779723,-0.03963868,0.00002625,-0.00508204,0.00224065,-0.002253 53,0.00216128,-0.00005326,0.00223931,0.00216614,-0.00009936,0.00057891 ,0.17314266,-0.00018803,-0.07838873,-0.04378076,-0.00003415,0.00140481 ,-0.00252010,-0.00238681,-0.00162220,-0.00042601,0.00235207,-0.0016569 9,-0.00049118,0.00016018,0.01270261,0.65399223,-0.00175946,-0.00163964 ,0.00000550,0.00016368,0.00002654,-0.00030701,-0.00026199,-0.00059999, -0.00089518,0.00030354,0.00006701,0.00023705,-0.26172055,0.01847439,0. 12781742,0.27441108,0.01069992,-0.00857019,-0.01305694,0.00002416,0.00 061329,0.00015858,-0.00112955,-0.00068814,-0.00039603,-0.00103139,-0.0 0028065,-0.00007123,0.02710898,-0.03297047,-0.01235014,-0.01943464,0.0 3412266,0.00402227,-0.00402274,-0.00365158,-0.00000366,-0.00017395,0.0 0005393,-0.00102905,0.00038664,0.00024693,0.00000300,0.00029228,0.0003 9701,0.12565819,-0.01063331,-0.13533022,-0.13881363,0.01102341,0.14235 024,-0.00182636,0.00156487,-0.00001879,0.00016989,-0.00003237,0.000303 76,0.00029530,-0.00005831,-0.00023313,-0.00022679,0.00061341,0.0009111 8,-0.26704256,-0.01915955,-0.12493066,-0.01664061,-0.00273082,-0.01455 659,0.28026717,-0.01097182,-0.00860005,-0.01283397,-0.00002120,0.00061 311,0.00015937,0.00103154,-0.00027828,-0.00009197,0.00112908,-0.000687 79,-0.00042158,-0.02782751,-0.03305564,-0.01200055,0.00274657,0.003969 56,0.00256471,0.02014768,0.03420945,-0.00405721,-0.00407477,-0.0035700 2,0.00000069,-0.00017312,0.00004643,-0.00000196,0.00029301,0.00040157, 0.00103957,0.00037673,0.00020818,-0.12275038,-0.01046625,-0.12987424,0 .01513822,0.00265500,0.01031564,0.13578078,0.01086152,0.13640803,-0.02 124536,0.00061176,-0.00002412,0.00040161,0.00002842,0.00001344,-0.0060 7315,-0.00952098,0.00017289,-0.00610513,0.00954155,-0.00000086,-0.0933 3629,0.00028532,-0.00241192,0.00374845,-0.01249198,0.02605752,0.003206 05,0.01270323,-0.02638613,0.66064759,0.00001929,-0.07516539,-0.0032737 8,0.00007461,-0.00415257,0.00691598,-0.00227364,-0.00680334,0.00248606 ,0.00232136,-0.00677028,0.00244195,0.00101537,-0.04583573,0.09898669,- 0.00005465,0.00220917,0.00081475,0.00007195,0.00223608,0.00076892,-0.0 0179992,0.25770466,-0.00008636,0.05346436,-0.02403084,0.00002150,0.002 32562,0.00260159,0.00030295,0.00085028,0.00272716,-0.00012948,0.000657 31,0.00273190,-0.00236463,0.03041233,-0.31181899,-0.00244688,0.0098674 2,-0.01144456,0.00211123,0.00961345,-0.01095373,-0.00081255,-0.2037295 3,0.55307068,-0.00296622,0.00320950,0.00067087,0.00006419,-0.00018856, 0.00019179,-0.00017948,-0.00133325,0.00014468,-0.00151129,0.00361116,- 0.00099858,0.00379175,0.00092840,-0.00293003,0.00082013,-0.00059586,-0 .00130654,0.00093678,0.00038215,0.00002913,-0.26831667,-0.07804095,0.1 0777546,0.28251814,-0.01276612,-0.01358672,0.00970540,0.00059508,-0.00 073010,-0.00010856,-0.00046949,-0.00016842,-0.00031083,0.00153900,0.00 008178,-0.00109969,0.00141379,0.00363922,-0.00355321,0.00068237,0.0045 5276,-0.00057250,0.00028428,-0.00295881,0.00031433,-0.08118460,-0.0618 6234,0.04921653,0.08103052,0.06560579,-0.00112342,-0.00251739,0.002820 16,0.00010737,-0.00026385,0.00004737,-0.00005527,-0.00059275,-0.000128 70,0.00017699,-0.00134998,-0.00033228,0.03016928,0.00779185,-0.0151780 4,-0.00070970,0.00438319,-0.00390039,0.00003292,-0.00222162,0.00095923 ,0.09839063,0.04819661,-0.10354689,-0.11552270,-0.04926248,0.11189553, -0.00297310,-0.00324385,-0.00056659,0.00005876,0.00018390,-0.00019155, -0.00148516,-0.00364228,0.00102245,-0.00018461,0.00132047,-0.00014451, 0.00321964,-0.00076848,0.00255193,0.00093574,-0.00041883,-0.00003151,0 .00086113,0.00068029,0.00120730,-0.27292711,0.07866658,-0.10437125,-0. 01515733,0.00887517,-0.01146610,0.28765204,0.01298835,-0.01356134,0.00 943283,-0.00059676,-0.00072981,-0.00009747,-0.00156262,0.00006832,-0.0 0106376,0.00046334,-0.00016610,-0.00031980,-0.00149435,0.00363181,-0.0 0352228,-0.00026796,-0.00295799,0.00032073,-0.00070114,0.00455237,-0.0 0055538,0.08182720,-0.06156026,0.04732222,-0.00900310,0.00542686,-0.00 416358,-0.08165296,0.06529614,0.00125262,-0.00244691,0.00280866,-0.000 10816,-0.00026785,0.00005313,-0.00015058,-0.00127449,-0.00035134,0.000 05851,-0.00062141,-0.00012586,-0.03056272,0.00774342,-0.01457268,-0.00 002580,-0.00221327,0.00096299,0.00059929,0.00437064,-0.00394107,-0.094 99890,0.04639237,-0.09933632,0.01194592,-0.00432898,0.00736401,0.11198 982,-0.04735352,0.10713847\\0.00006753,-0.00002376,0.00000557,-0.00001 070,0.00001910,0.00001127,-0.00004811,-0.00000965,-0.00001375,-0.00000 630,0.00000475,-0.00000037,-0.00001769,-0.00000358,-0.00008512,-0.0000 3382,0.00001672,0.00003218,0.00005478,0.00001784,0.00001333,-0.0000331 7,-0.00003861,0.00008117,0.00008057,0.00000771,-0.00001835,-0.00005310 ,0.00000947,-0.00002593\\\@ The archive entry for this job was punched. BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 1 minutes 40.5 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:44:55 2010.