Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 150 C1[X(C25H21CoN5)] UM06L Gen SP #pguess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=readscf=xqc um06l pop=(regular, npa) 429.2341999999998 2 4 AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;34,33,35,32,36,31;45,44,46,43,47,42;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17.2,18-1;2*1.3,2.3,3.3,4.3,5.3,6-1;/rA:52CoC3C3C3C3C3C3C3C3C3C3C3C3C3C3N2NNC3HHHHHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s1s6s10;s1s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;s1;s31;s32;s33;s34;s31s35;s32;s33;s34;s35;s36;s1;s42;s43;s44;s45;s42s46;s43;s44;s45;s46;s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/418311/Gau-24558.inp" -scrdir="/localscratch/418311/" chk=Co_31a_6_VAC_HS-b_3e-1m06l.chk nprocshared=40 mem=100GB #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=re 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,72=1,74=-53,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=1/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Co_31a_6_VAC/Co_31a_6_VAC.com auto gene 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 59 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 12 1 1 1 1 1 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 0 1 1 1 1 1 1 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /ichec/packages/gaussian/09e01/l101.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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19503 NPrTT= 105729 LenC2= 15915 LenP2D= 48670. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 574 RedAO= T EigKep= 5.16D-04 NBF= 574 NBsUse= 574 1.00D-06 EigRej= -1.00D+00 NBFU= 574 (5D, 7F) 20 21 22 23 24 25 26 27 28 29 30 37 38 39 40 41 48 49 50 51 52 6-31g(d,p) 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 32 33 34 35 36 43 44 45 46 47 6-31g(d) 1 lanl2dz F 1 1.0 2.7800000000e+00 1.0000000000e+00 16 17 18 31 42 6-31+g(d) 1 27 17 D and up 1 2 2 434.1076104 78.8402758 19.6037749 -10.00000000 -66.72402760 -11.71922430 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 151.2307582 169.6790026 64.9909423 12.5076287 3.00000000 20.15531100 413.37622440 133.87277050 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 92.7319924 121.1910183 48.6265909 11.9966971 5.00000000 6.18923530 326.32159190 73.87889700 0.00000000 0.00000000 0.00000000 0.00000000 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 7 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 7 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 7 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 459 IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 52 52 52 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 C25H21CoN5(2+,4) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 429.2341999999998 AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;34,33,35,32,36,31;45,44,46,43,47,42;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17.2,18-1;2*1.3,2.3,3.3,4.3,5.3,6-1;/rA:52CoC3C3C3C3C3C3C3C3C3C3C3C3C3C3N2NNC3HHHHHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s1s6s10;s1s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;s1;s31;s32;s33;s34;s31s35;s32;s33;s34;s35;s36;s1;s42;s43;s44;s45;s42s46;s43;s44;s45;s46;s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1541162 0.1464684 0.1135503 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 600 600 600 600 600 MxSgAt= 52 MxSgA2= 52. 1 open 1 1 1 -1383.91541306586 -1383.93011075699 -0.014697691129 -1383.92997830654 0.000132450451 -1383.93063975100 -0.000661444463 -1383.93077495817 -0.000135207167 -1383.93078636175 -0.000011403584 -1383.93078952789 -0.000003166140 -1383.93078998318 -0.000000455281 -1383.93079020207 -0.000000218894 -1383.93079035989 -0.000000157826 -1383.93079047858 -0.000000118685 -1383.93079064372 -0.000000165143 -1383.93079080685 -0.000000163126 -1383.93079103918 -0.000000232328 -1383.93079119983 -0.000000160649 -1383.93079126553 -0.000000065706 -1383.93079129557 -0.000000030041 -1383.93079131004 -0.000000014471 -1383.93079131306 -0.000000003017 -1383.93079131379 -0.000000000732 -1383.93079131386 -0.000000000072 -1383.93079131398 -0.000000000119 -1383.93079131410 -0.000000000113 -1383.93079131418 -0.000000000085 -1383.93079131419 -0.000000000005 -1383.93079131423 -0.000000000040 -1383.93079131420 0.000000000026 -1383.93079131 27 3.7587 1.317664059172e+03 -9.649578716031e+03 3.706087268080e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1147474 IEndB= 1147474 NGot= 13421772800 MDV= 13421001041 LenX= 13421001041 LenY= 13420629551 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 3.7587 alpha 105 106 107 108 109 110 111 112 113 114 115 116 117 O O O O O O O O V V V V V -0.272955 -0.268600 -0.258552 -0.257998 -0.256155 -0.243278 -0.232356 -0.215193 -0.107429 -0.097956 -0.075304 -0.075165 -0.068182 2.781898 3.969031 1.530441 1.279042 1.184403 4.150559 1.272824 4.889826 1.669444 1.478551 1.582554 1.630341 1.527067 beta 105 106 107 108 109 110 111 112 113 114 115 116 117 O O O O O V V V V V V V V -0.257920 -0.256007 -0.234196 -0.227579 -0.222343 -0.120264 -0.107823 -0.096193 -0.088088 -0.074889 -0.071036 -0.070447 -0.066862 1.171282 1.166821 2.743509 5.589961 6.597455 5.303221 3.236080 1.923131 4.983059 6.379262 2.366335 2.201787 1.972603 1.317664059172D+03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Co C C C C C C C C C C C C C C N N N C H H H H H H H H H H H N C C C C C H H H H H N C C C C C H H H H H 59 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 13 1 1 1 1 1 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 0.00001 0.00281 -0.00021 0.00085 -0.00239 -0.00272 0.00155 -0.00015 0.00177 -0.00263 -0.00115 0.00065 0.00021 0.00160 -0.00032 0.06081 0.07220 0.07559 0.00025 0.00030 0.00005 0.00037 0.00041 0.00005 0.00040 0.00033 -0.00000 0.00025 0.00071 0.00111 0.04842 0.00069 0.00199 -0.00038 0.00244 0.00251 0.00091 0.00014 0.00009 0.00018 0.00107 0.07104 -0.00118 0.00161 0.00006 0.00229 0.00054 0.00067 0.00025 0.00003 0.00024 0.00104 0.00197 1.05328 -0.07982 0.31980 -0.89514 -1.02031 0.58075 -0.05567 0.66151 -0.98606 -0.43028 0.24201 0.08042 0.59874 -0.11834 6.54910 7.77627 8.14156 0.09362 0.44298 0.07686 0.54685 0.60799 0.07126 0.59219 0.49367 -0.00374 0.36577 1.05709 1.65436 5.21515 0.25969 0.74654 -0.14259 0.91361 0.94084 1.35293 0.21565 0.13969 0.26539 1.59768 7.65102 -0.44343 0.60222 0.02244 0.85721 0.20344 1.00543 0.36964 0.04000 0.35700 1.54756 0.00070 0.37584 -0.02848 0.11411 -0.31941 -0.36407 0.20723 -0.01986 0.23604 -0.35185 -0.15353 0.08636 0.02870 0.21364 -0.04223 2.33688 2.77476 2.90511 0.03341 0.15807 0.02743 0.19513 0.21695 0.02543 0.21131 0.17615 -0.00133 0.13051 0.37720 0.59032 1.86089 0.09266 0.26638 -0.05088 0.32600 0.33572 0.48276 0.07695 0.04985 0.09470 0.57009 2.73008 -0.15823 0.21489 0.00801 0.30587 0.07259 0.35876 0.13190 0.01427 0.12738 0.55221 0.00066 0.35134 -0.02663 0.10668 -0.29859 -0.34034 0.19372 -0.01857 0.22066 -0.32891 -0.14353 0.08073 0.02683 0.19972 -0.03947 2.18454 2.59388 2.71573 0.03123 0.14776 0.02564 0.18241 0.20281 0.02377 0.19753 0.16467 -0.00125 0.12201 0.35261 0.55184 1.73959 0.08662 0.24902 -0.04756 0.30475 0.31383 0.45129 0.07193 0.04660 0.08852 0.53293 2.55211 -0.14791 0.20088 0.00748 0.28593 0.06786 0.33538 0.12330 0.01334 0.11908 0.51621 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 0.042093 -0.004119 0.000997 0.004206 0.021817 0.030064 0.012497 0.008232 0.005894 0.008645 -0.002584 -0.004919 -0.003874 -0.004574 -0.003328 -0.079831 0.147821 -0.007120 -0.012556 -0.002833 0.000042 0.004087 0.006175 0.003397 0.001591 -0.001573 -0.002031 -0.001043 0.006753 -0.011950 0.113908 0.023154 0.009453 0.006539 0.009499 0.020397 0.008974 0.004056 0.003369 0.003318 0.003975 -0.088277 -0.001334 -0.004784 -0.003956 -0.006686 -0.012067 0.005866 -0.000990 -0.002079 -0.002053 0.000552 0.159393 0.010744 0.005215 0.001700 -0.000625 -0.007683 -0.006522 -0.001558 -0.001823 0.014358 0.019823 0.010611 0.007164 0.011130 0.017302 0.140366 -0.077166 0.083641 0.032401 0.006112 0.002107 -0.000679 -0.002935 -0.001412 0.001237 0.004667 0.003966 0.004019 0.005265 0.025966 -0.044166 -0.012054 -0.002560 -0.003669 -0.005054 -0.019655 -0.007208 -0.001618 -0.001558 -0.003236 -0.015357 -0.056743 -0.015963 -0.005576 -0.002251 -0.004153 -0.005641 -0.013869 -0.003107 -0.001462 -0.001436 -0.005384 -0.201486 -0.006626 -0.006213 -0.005906 -0.021192 -0.022381 -0.005975 -0.006674 -0.004072 -0.023003 -0.017239 -0.005691 -0.003290 -0.006556 -0.013974 -0.060534 -0.070655 -0.076521 -0.019845 -0.003279 -0.002149 -0.003408 -0.003240 -0.001985 -0.002828 -0.003094 -0.001935 -0.002977 -0.012018 -0.014016 -0.069742 -0.011101 -0.006892 -0.002869 -0.004446 -0.000742 -0.001766 -0.002439 -0.001811 -0.000082 0.011382 0.145020 0.017297 0.010360 0.006207 0.010840 0.017709 0.008003 0.004097 0.003540 0.003489 0.004832 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 -0.001039 0.007381 0.005385 0.009155 0.016271 0.008892 -0.000972 -0.003087 -0.007992 -0.020834 -0.014339 -0.003726 0.000394 0.004331 0.017375 0.003696 -0.076570 0.125253 0.005659 0.001335 0.002806 0.004251 0.001444 -0.001615 -0.004551 -0.003417 0.000145 0.003552 0.018048 -0.006709 -0.061241 -0.018313 -0.006580 -0.004461 -0.003794 -0.004861 -0.014476 -0.003575 -0.001743 -0.001055 0.000337 -0.010100 -0.003290 -0.001083 -0.000791 0.001158 0.009153 0.001851 -0.000337 -0.000162 0.001623 0.013509 0.261831 -0.000235 0.000153 0.000362 0.003919 0.005972 0.002357 0.002980 0.004856 0.008788 -0.000186 0.000757 0.000406 -0.000660 -0.003567 -0.002216 0.049812 -0.006763 0.001337 -0.000040 -0.000054 0.000517 0.001532 0.001160 0.001738 0.000680 -0.000007 -0.000554 -0.004353 0.000779 -0.034315 0.009881 0.001010 -0.002175 -0.006548 -0.021563 0.017509 0.002249 -0.000956 -0.004532 -0.022551 -0.014220 -0.019118 -0.004969 -0.000709 0.002277 0.011391 -0.020090 -0.003872 -0.000467 0.002706 0.017594 -0.477292 -0.000417 -0.000410 0.000168 -0.001234 -0.000822 0.000007 -0.002117 -0.002377 -0.003879 -0.009086 -0.003610 -0.001494 -0.002422 -0.007946 -0.044337 -0.012911 -0.005662 -0.004436 -0.000811 -0.000128 0.000249 0.000270 -0.000411 -0.001661 -0.001577 -0.000936 -0.001130 -0.004463 -0.003574 0.016113 -0.006221 0.000214 -0.000313 0.001972 0.000729 -0.010643 -0.001159 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(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)|(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)|(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)|(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)|(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) GINC-N124 CRAIGMI 2019-10-08T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Co_31a_6_VAC/Co_31a_6_VAC.com auto generated 2 4 Version=ES64L-G09RevE.01 State=4-A HF=-1383.9307913 S2=3.758746 S2-1=0. 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