Gaussian 09 GINC-KIMIK2028 CBGUSER 000298520 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 193.54349999999994 0 1 AuxInfo=1/0/N:13,11,10,8,6,12,7,9,1,5,3,4,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:17ClOO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;;s3s4;;s2s6;s6;s2s5s8;s6;s7;s1s10;s11s12;s8;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2536.inp" -scrdir="/scratch/" chk=000298520.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 5 6 6 6 7 8 8 10 10 11 11 12 13 12 7 9 5 5 9 7 8 10 11 9 14 12 15 13 16 13 17 1.7216 1.3955 1.4145 1.2196 1.2131 1.4638 1.426 1.4427 1.4056 1.402 1.3709 1.0795 1.3872 1.0902 1.386 1.0889 1.4193 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 7 3 3 4 7 7 8 2 2 6 6 6 9 2 2 5 6 6 12 7 7 13 1 1 10 11 11 12 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 4 9 9 8 10 10 6 11 11 9 14 14 5 8 8 12 15 15 13 16 16 10 13 13 12 17 17 103.8191 126.4228 115.7565 117.8207 106.1174 118.9716 134.911 110.9655 125.1262 123.9083 105.7653 126.6272 127.6075 113.8036 113.3327 132.8637 116.9589 121.013 122.028 116.1103 121.2298 122.6598 118.86 117.6615 123.4785 120.5723 120.3089 119.1188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 9 9 7 7 3 3 4 4 8 8 10 10 7 7 10 10 7 7 8 8 2 2 6 6 6 6 14 14 6 6 15 15 7 7 16 16 1 1 10 10 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 7 7 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 6 11 5 8 2 8 2 8 2 11 2 11 9 14 9 14 12 15 12 15 13 16 13 16 2 5 2 5 1 13 1 13 12 17 12 17 11 17 11 17 -0.0011 179.9966 179.9992 0.0002 179.9771 -0.0242 -0.0027 179.996 0.0015 -179.9962 -179.9999 0.0023 -0.0013 179.9997 -179.9995 0.0015 -0.001 -179.9992 179.997 -0.0012 -179.9985 -0.0011 -0.0011 179.9963 0.0007 -179.998 179.9997 0.001 179.999 -0.0014 -0.0029 179.9968 -0.0013 179.9978 -179.9986 0.0005 -179.9977 0.0032 0.0027 -179.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 96 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 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= 4095 NPrTT= 21194 LenC2= 3681 LenP2D= 12942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.49D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00848 0.01604 0.01735 0.01770 0.01881 0.01927 0.01982 0.02046 0.02066 0.02115 0.02144 0.02166 0.02186 0.10067 0.15262 0.15925 0.16006 0.16043 0.19618 0.22485 0.23506 0.24107 0.24565 0.24998 0.25001 0.25013 0.26649 0.29281 0.31754 0.34434 0.34845 0.34962 0.36172 0.36437 0.38365 0.41561 0.42143 0.42779 0.44898 0.45435 0.46714 0.48498 0.49845 0.75213 0.97187 RFO step: Lambda=-1.64685941D-05 EMin= 8.47961192D-03 1 2 0.00085351 0.00000064 0.00000049 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3.43787 2.66794 2.65765 2.44930 2.43318 2.72881 2.70221 2.73440 2.68291 2.64809 2.61413 2.05262 2.64931 2.06452 2.66529 2.06370 2.68879 2.06608 1.82391 2.19116 2.02135 2.07067 1.85740 2.08174 2.34405 1.92333 2.19626 2.16359 1.84663 2.24439 2.19216 2.04547 1.97351 2.26421 2.03720 2.12776 2.11823 2.02921 2.13009 2.12389 2.07377 2.05512 2.15430 2.10034 2.09730 2.08555 -0.00005 3.14156 -3.14156 0.00008 -3.14006 0.00148 -0.00134 3.14020 0.00000 3.14159 -3.14158 0.00000 0.00004 3.14158 -3.14156 -0.00002 -0.00001 3.14159 -3.14159 0.00001 3.14159 0.00000 0.00001 -3.14159 -0.00008 3.14156 3.14157 0.00002 -3.14158 0.00000 0.00001 3.14159 -0.00001 -3.14159 3.14158 0.00000 3.14159 -0.00001 0.00000 3.14158 0.00037 -0.00032 0.00024 0.00130 0.00161 0.00000 0.00056 -0.00063 0.00055 0.00006 0.00059 0.00044 0.00036 0.00014 0.00044 0.00017 0.00064 0.00000 -0.00038 -0.00023 0.00009 0.00014 0.00006 -0.00008 0.00002 0.00026 -0.00037 0.00011 -0.00021 0.00009 0.00012 -0.00007 0.00027 -0.00020 0.00009 -0.00003 -0.00006 -0.00005 -0.00007 0.00013 0.00007 0.00015 -0.00021 0.00015 -0.00009 -0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00015 -0.00014 0.00014 0.00014 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00218 -0.00043 0.00027 0.00220 0.00242 -0.00130 0.00122 -0.00160 0.00119 -0.00001 0.00133 0.00111 0.00065 0.00033 0.00102 0.00044 0.00117 -0.00004 -0.00133 -0.00127 0.00059 0.00069 0.00020 -0.00031 0.00011 0.00075 -0.00124 0.00049 -0.00076 0.00071 0.00005 0.00017 0.00114 -0.00131 0.00012 0.00007 -0.00019 -0.00035 -0.00021 0.00056 -0.00004 0.00035 -0.00031 0.00037 -0.00035 -0.00002 0.00007 0.00005 -0.00004 -0.00011 -0.00136 -0.00127 0.00118 0.00127 -0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00001 -0.00005 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00011 0.00002 0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00218 -0.00043 0.00027 0.00220 0.00242 -0.00130 0.00122 -0.00160 0.00119 -0.00001 0.00133 0.00111 0.00065 0.00034 0.00102 0.00044 0.00117 -0.00004 -0.00133 -0.00127 0.00059 0.00069 0.00020 -0.00031 0.00011 0.00075 -0.00124 0.00049 -0.00076 0.00071 0.00005 0.00017 0.00115 -0.00131 0.00012 0.00007 -0.00019 -0.00035 -0.00021 0.00056 -0.00004 0.00035 -0.00031 0.00037 -0.00035 -0.00002 0.00007 0.00005 -0.00004 -0.00011 -0.00136 -0.00127 0.00118 0.00126 -0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00001 -0.00005 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00011 0.00002 0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 3.44004 2.66751 2.65792 2.45150 2.43560 2.72752 2.70342 2.73280 2.68410 2.64808 2.61546 2.05373 2.64996 2.06486 2.66631 2.06413 2.68996 2.06604 1.82258 2.18989 2.02194 2.07136 1.85760 2.08143 2.34416 1.92408 2.19502 2.16408 1.84587 2.24510 2.19221 2.04564 1.97465 2.26290 2.03732 2.12784 2.11803 2.02885 2.12988 2.12445 2.07373 2.05547 2.15398 2.10071 2.09694 2.08553 0.00002 -3.14158 3.14159 -0.00003 -3.14141 0.00021 -0.00016 3.14147 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00003 3.14159 -3.14158 -0.00002 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001612 0.000301 0.002622 0.000854 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.234282e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 5 6 6 6 7 8 8 10 10 11 11 12 13 12 7 9 5 5 9 7 8 10 11 9 14 12 15 13 16 13 17 1.8192 1.4118 1.4064 1.2961 1.2876 1.444 1.4299 1.447 1.4197 1.4013 1.3833 1.0862 1.402 1.0925 1.4104 1.0921 1.4228 1.0933 -DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0013|-DE/DX = 0.0016|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 7 3 3 4 7 7 8 2 2 6 6 6 9 2 2 5 6 6 12 7 7 13 1 1 10 11 11 12 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 4 9 9 8 10 10 6 11 11 9 14 14 5 8 8 12 15 15 13 16 16 10 13 13 12 17 17 104.5022 125.5443 115.8146 118.6408 106.421 119.2749 134.3041 110.1988 125.8364 123.9648 105.8043 128.5942 125.6014 117.1967 113.0736 129.7297 116.7227 121.9118 121.3655 116.2651 122.0452 121.6897 118.8182 117.7498 123.432 120.3405 120.1662 119.4933 -DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 9 9 7 7 3 3 4 4 8 8 10 10 7 7 10 10 7 7 8 8 2 2 6 6 6 6 14 14 6 6 15 15 7 7 16 16 1 1 10 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 7 7 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 6 11 5 8 2 8 2 8 2 11 2 11 9 14 9 14 12 15 12 15 13 16 13 16 2 5 2 5 1 13 1 13 12 17 12 17 11 17 11 -0.0027 -180.0021 180.0021 0.0045 -179.9122 0.085 -0.0769 179.9202 0.0001 -180.0004 180.0005 0.0 0.0025 179.9996 180.002 -0.001 -0.0003 -180.0001 -179.9998 0.0004 -180.0002 -0.0002 0.0004 180.0004 -0.0044 179.9983 -180.0016 0.0012 -179.9995 0.0002 0.0003 -180.0 -0.0005 -179.9998 -180.0005 0.0002 179.9999 -0.0008 0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.54349999999994 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-0.01139 -0.00330 -0.00590 0.00633 0.00000 0.01096 0.04669 -0.00207 0.00760 -0.02865 0.00000 -0.01585 0.11262 0.02966 0.15577 -0.00016 -0.08237 0.00000 -0.00001 -0.02485 0.00001 0.02136 -0.00332 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00005 -0.32130 -0.23333 -0.07498 -0.00004 0.33961 -0.17919 -0.56706 0.10329 -0.37335 0.13852 -0.12627 -1.22776 -0.19734 -0.00005 -0.28443 0.40764 -0.00044 -0.52019 -0.00006 0.12475 1.12045 -0.90094 -2.33070 -0.00022 0.00176 -0.00002 0.42596 0.74103 -1.16425 0.00000 -1.34983 0.02605 -0.06930 0.00007 -0.05411 0.00006 0.60883 0.70364 0.74003 -0.00014 0.23327 -1.08485 -0.47298 -3.16105 0.02048 0.00021 -1.20217 0.62453 0.00014 -0.22121 0.10962 -0.00009 0.18680 -0.00029 0.50407 1.20087 0.32555 0.51175 -0.44236 -1.45338 -0.23240 0.59335 -0.01968 -1.29089 -1.51563 1.66807 -0.59570 -3.00877 -0.05117 0.89360 -0.82183 2.77931 0.02347 -0.44904 -0.27368 -0.00002 0.04582 -0.08923 -0.25988 -0.10569 -0.00359 -0.10547 -0.06035 0.00815 0.08823 -0.02572 -0.04159 -0.02915 -0.02441 -0.04977 -0.03485 -0.05314 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74382 1.22404 0.97440 1.00985 1.08846 0.92665 1.78506 1.80150 1.80240 0.22810 0.22692 0.22754 0.70586 0.91322 0.91703 0.55823 0.90023 0.96096 1.13241 0.85919 0.96230 0.89440 1.02740 1.14338 1.24501 0.20487 0.29595 0.44444 1.13261 0.85891 0.98371 0.90931 1.26957 1.02119 1.05519 0.36995 0.22428 0.35435 1.13262 0.85888 0.98626 0.90765 1.29886 1.00320 1.04152 0.37617 0.20284 0.34548 1.15946 0.83058 0.89945 0.54264 1.01579 0.97804 1.00445 0.18510 0.02844 0.28898 1.17429 0.81398 0.75727 0.39171 0.92867 0.89895 0.81338 -0.15002 -0.20920 0.23544 1.17437 0.81387 0.77302 0.33426 0.76957 0.94795 0.84510 -0.00157 -0.01725 0.19875 1.17430 0.81410 0.75098 0.54466 0.89312 0.96801 0.78443 0.08012 0.19567 0.21905 1.17440 0.81398 0.78199 0.28148 0.80999 0.80164 0.91528 -0.05199 0.01595 0.20947 1.17430 0.81403 0.74778 0.54048 0.90262 0.95353 0.78585 0.02973 0.18677 0.21418 1.17432 0.81413 0.75275 0.52642 0.91237 0.95554 0.77758 0.00605 0.15679 0.22660 1.17436 0.81399 0.75416 0.60633 0.81917 0.94029 0.84092 -0.04149 -0.00005 0.25404 1.17437 0.81409 0.75471 0.52048 0.94544 0.90683 0.76922 0.08727 -0.02388 0.22337 0.50729 0.18777 0.51094 0.20900 0.51047 0.21524 0.51041 0.22517 4.0380 0.4643 -0.0004 4.0646 -100.3099 -74.1525 -80.7308 -4.9179 0.0024 -0.0021 -15.2455 10.9119 4.3336 -4.9179 0.0024 -0.0021 -33.0575 -16.0925 0.0247 -7.2251 -20.5802 0.0033 -42.9552 -5.7902 0.0072 0.0028 -4074.3627 -501.7790 -81.0495 -88.2610 0.0972 -78.1779 0.0009 0.0624 0.0118 -730.3413 -623.4697 -116.1877 -0.0140 0.0241 -17.4366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.54349999999994 AuxInfo=1/0/N:13,11,10,8,6,12,7,9,1,5,3,4,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:17ClOO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;;s3s4;;s2s6;s6;s2s5s8;s6;s7;s1s10;s11s12;s8;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.968813 0.000000 8.310517 3.588031 0.000000 8.544853 2.706661 2.297413 0.000000 7.762716 2.432992 1.296116 1.287583 0.000000 4.086794 2.330681 4.271317 4.560563 3.681894 0.000000 4.567983 1.411813 4.546435 4.085657 3.589541 1.429946 0.000000 5.417164 2.327319 2.894447 3.672666 2.559766 1.446980 2.303984 0.000000 6.325649 1.406368 2.322749 2.350632 1.444025 2.257807 2.228342 1.383338 0.000000 2.780997 3.659483 5.536144 5.980086 5.069668 1.419736 2.458837 2.641810 3.665387 0.000000 4.109472 2.504690 5.916502 5.184165 4.885590 2.499478 1.401310 3.657553 3.594049 2.908083 0.000000 1.819240 4.149785 6.673618 6.744822 6.019686 2.402330 2.749405 3.821306 4.575806 1.401954 2.457876 0.000000 2.782911 3.733495 6.856195 6.439764 5.970352 2.825437 2.387918 4.235439 4.574241 2.487566 1.410409 1.422845 0.000000 5.855793 3.365729 2.783905 4.202227 2.947419 2.287892 3.365371 1.086200 2.200657 3.120665 4.682193 4.460033 5.106771 0.000000 2.923258 4.532493 5.798320 6.610103 5.564672 2.202050 3.464156 3.009855 4.259525 1.092499 4.000426 2.180239 3.476039 3.108750 0.000000 4.973709 2.815844 6.396996 5.274889 5.241510 3.490752 2.186368 4.484086 4.127715 4.000123 1.092061 3.458151 2.190912 5.551395 5.092486 0.000000 2.884315 4.659903 7.912106 7.354855 6.978921 3.918122 3.391805 5.327504 5.610805 3.460262 2.175862 2.179813 1.093322 6.196783 4.355300 2.533544 0.000000 2.4826240 0.3099396 0.2755402 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 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= 4095 NPrTT= 21194 LenC2= 3669 LenP2D= 12858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.10D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 140 140 140 140 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1046.47531598953 -1046.36789582200 0.107420167528 -1046.76075531925 -0.392859497249 -1046.74197964764 0.018775671617 -1046.75804809169 -0.016068444059 -1046.79984287895 -0.041794787257 -1046.80479429864 -0.004951419688 -1046.80539896634 -0.000604667696 -1046.80544832804 -0.000049361700 -1046.80545553055 -0.000007202513 -1046.80540710562 0.000048424925 -1046.80540713146 -0.000000025831 -1046.80540715786 -0.000000026402 -1046.80540720961 -0.000000051755 -1046.80540726990 -0.000000060289 -1046.80540727318 -0.000000003281 -1046.80540727338 -0.000000000199 -1046.80540727341 -0.000000000031 -1046.80540727340 0.000000000011 -1046.80540727 19 1.043860669560e+03 -4.083745885404e+03 1.183534133383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 939524096 MDV= 881857267 LenX= 881857267 LenY= 881835510 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58867019e+00 1.82675281e-01 -1.40994844e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 0.044521436 0.015292462 -0.000001396 -0.004917537 0.005925154 -0.000002227 -0.046002927 0.089512334 0.000010350 -0.041779904 -0.092737803 -0.000021804 0.079060215 0.007678605 0.000027683 -0.006885066 -0.006855274 0.000002691 0.007376789 -0.003954608 -0.000000129 0.003722280 0.004534782 -0.000003073 -0.002999127 -0.014227305 -0.000013524 -0.005913523 0.009739062 0.000000719 -0.016554093 -0.004960084 0.000003004 -0.021252160 -0.013720985 0.000001831 0.012940159 -0.000167778 -0.000000480 -0.003992738 0.004597754 0.000000047 0.002130831 0.001621832 -0.000001230 0.000170637 -0.002502369 -0.000000920 0.000374729 0.000224218 -0.000001541 0.092737803 0.024557356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1046.82470825001 -1046.82470838335 -0.000000133340 -1046.82473522280 -0.000026839447 -1046.82473131457 0.000003908230 -1046.82473537541 -0.000004060848 -1046.82473542244 -0.000000047022 -1046.82473551640 -0.000000093966 -1046.82473551948 -0.000000003076 -1046.82473551952 -0.000000000041 -1046.82473551956 -0.000000000039 -1046.82473551956 -0.000000000005 -1046.82473552 11 1.043037625294e+03 -4.056908308816e+03 1.170668460280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 939524096 MDV= 881857267 LenX= 881857267 LenY= 881835510 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.726270 -18.875635 -18.814315 -18.811773 -14.230977 -10.042483 -10.010202 -9.999500 -9.969842 -9.968185 -9.958738 -9.958679 -9.958292 -9.205274 -7.031221 -7.017198 -7.016845 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6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22401 0.97472 1.01018 1.09032 0.92916 1.78388 1.80095 1.80258 0.22870 0.22730 0.22780 0.68413 0.90193 0.91606 0.59741 0.91615 0.97697 1.13241 0.85920 0.96208 0.89425 1.01910 1.14564 1.24826 0.20573 0.29562 0.44423 1.13278 0.85880 0.99310 0.93399 1.27435 0.95130 1.05283 0.40366 0.22838 0.37393 1.13280 0.85877 0.99586 0.93341 1.26556 0.97609 1.03368 0.38825 0.23220 0.36311 1.15960 0.83053 0.89124 0.63037 0.98983 0.95431 0.98544 0.17008 0.02744 0.30954 1.17431 0.81400 0.75647 0.40902 0.92355 0.89717 0.81005 -0.13997 -0.20656 0.23677 1.17440 0.81387 0.77336 0.33950 0.76348 0.94430 0.84308 -0.00847 -0.02484 0.19945 1.17433 0.81409 0.75216 0.55756 0.88951 0.96421 0.77598 0.07855 0.19154 0.21755 1.17438 0.81405 0.78128 0.26031 0.81306 0.80671 0.91110 -0.08581 0.03514 0.20355 1.17434 0.81405 0.74944 0.55542 0.89284 0.95418 0.77703 0.02900 0.18551 0.21615 1.17434 0.81415 0.75238 0.53840 0.90147 0.95469 0.77603 0.00732 0.15347 0.22910 1.17449 0.81400 0.75038 0.64299 0.78136 0.92486 0.82925 -0.02736 -0.03253 0.25262 1.17440 0.81412 0.75592 0.53440 0.93897 0.90531 0.76181 0.08847 -0.02440 0.22606 0.50344 0.18986 0.50873 0.20922 0.50830 0.21755 0.50935 0.22314 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O N C C C C C C C C H H H H -0.036106 -0.206517 -0.203117 -0.179722 0.051617 0.325188 0.181877 -0.415470 0.286246 -0.347964 -0.301336 -0.110063 -0.175055 0.306702 0.282053 0.274158 0.267509 0.00000 1.71525148e+00 7.63480897e-02 1.07043114e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3597 0.1941 0.0027 4.3641 -103.4382 -74.1076 -81.2289 -5.2307 -0.0103 0.0015 -17.1800 12.1506 5.0294 -5.2307 -0.0103 0.0015 -30.8373 -19.8106 0.0307 -6.9141 -24.1033 0.0537 -43.4729 -6.5155 0.0112 -0.0052 -4254.6066 -520.2878 -81.8162 -100.8322 -0.0919 -84.2310 0.0339 0.0772 0.0343 -752.2906 -648.1011 -119.7968 0.0337 0.0153 -19.7383 0 -1046.8247355 5.336E-9 4.654E-4 -12.7728859,9.0336858,3.7392002,-3.8889139,-0.0076825,0.0011329 C01 [X(C8H4Cl1N1O3)] 1.7152515 0.0763481 0.0010704 @ 0.000342987 0.000146271 -0.000000051 0.000271019 -0.000626943 0.000020011 -0.000686035 0.001115060 0.000132280 -0.000898836 -0.001344056 0.000129823 0.001585835 0.000270421 -0.000370512 -0.001086445 0.000566305 -0.000006854 -0.000404348 -0.000098710 0.000001026 0.000871661 0.000082460 0.000016393 -0.000014767 -0.000343945 0.000082581 0.000126471 0.000103476 -0.000001465 -0.000295694 -0.000325662 -0.000003506 0.000334303 0.000336282 0.000000792 0.000050652 -0.000285818 -0.000001242 -0.000101861 0.000431361 -0.000000105 0.000038483 0.000137612 -0.000000369 -0.000123808 -0.000154319 0.000000048 -0.000009615 -0.000009795 0.000001151 193.54349999999994 AuxInfo=1/0/N:13,11,10,8,6,12,7,9,1,5,3,4,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:17ClOO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;;s3s4;;s2s6;s6;s2s5s8;s6;s7;s1s10;s11s12;s8;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000298520 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H4ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.54349999999994 0 1 AuxInfo=1/0/N:13,11,10,8,6,12,7,9,1,5,3,4,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:17ClOO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;;s3s4;;s2s6;s6;s2s5s8;s6;s7;s1s10;s11s12;s8;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2985.inp" -scrdir="/scratch/" chk=000298520-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=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 1/10=4,30=1/3 99//99 000298520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001578 0.000464 0.004311 0.001348 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.626252e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 796.3774632898 146 340 146 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.54349999999994 AuxInfo=1/0/N:13,11,10,8,6,12,7,9,1,5,3,4,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:17ClOO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;;s3s4;;s2s6;s6;s2s5s8;s6;s7;s1s10;s11s12;s8;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.968813 0.000000 8.310517 3.588032 0.000000 8.544854 2.706661 2.297414 0.000000 7.762717 2.432992 1.296116 1.287583 0.000000 4.086794 2.330680 4.271318 4.560564 3.681895 0.000000 4.567984 1.411813 4.546435 4.085657 3.589542 1.429946 0.000000 5.417165 2.327318 2.894446 3.672666 2.559766 1.446980 2.303984 0.000000 6.325650 1.406367 2.322749 2.350632 1.444026 2.257808 2.228343 1.383338 0.000000 2.780997 3.659483 5.536144 5.980087 5.069669 1.419736 2.458838 2.641810 3.665387 0.000000 4.109472 2.504691 5.916502 5.184165 4.885591 2.499477 1.401310 3.657553 3.594049 2.908083 0.000000 1.819240 4.149785 6.673618 6.744822 6.019687 2.402330 2.749406 3.821307 4.575807 1.401954 2.457876 0.000000 2.782911 3.733495 6.856195 6.439764 5.970352 2.825436 2.387917 4.235439 4.574241 2.487567 1.410408 1.422846 0.000000 5.855793 3.365728 2.783905 4.202228 2.947420 2.287892 3.365371 1.086200 2.200657 3.120664 4.682192 4.460033 5.106771 0.000000 2.923258 4.532494 5.798321 6.610104 5.564673 2.202051 3.464156 3.009856 4.259526 1.092498 4.000426 2.180239 3.476039 3.108750 0.000000 4.973709 2.815845 6.396997 5.274890 5.241510 3.490752 2.186368 4.484086 4.127715 4.000124 1.092062 3.458151 2.190912 5.551395 5.092486 0.000000 2.884315 4.659903 7.912106 7.354855 6.978921 3.918122 3.391805 5.327504 5.610805 3.460262 2.175862 2.179813 1.093322 6.196783 4.355300 2.533544 0.000000 C8H4ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.54349999999994 AuxInfo=1/0/N:13,11,10,8,6,12,7,9,1,5,3,4,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:17ClOO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;;s3s4;;s2s6;s6;s2s5s8;s6;s7;s1s10;s11s12;s8;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;; 2.4826241 0.3099396 0.2755402 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= 4095 NPrTT= 21194 LenC2= 3669 LenP2D= 12858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.10D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1046.48668008715 -1046.58685600184 -0.100175914689 -1046.75374026682 -0.166884264983 -1045.71424276969 1.039497497129 -1046.69563170305 -0.981388933353 -1046.81804665404 -0.122414950990 -1046.82385130968 -0.005804655640 -1046.82463169989 -0.000780390214 -1046.82471384763 -0.000082147735 -1046.82473701740 -0.000023169779 -1046.82474837731 -0.000011359902 -1046.82474567994 0.000002697370 -1046.82474856429 -0.000002884357 -1046.82474852021 0.000000044083 -1046.82474860537 -0.000000085164 -1046.82474860699 -0.000000001615 -1046.82474860712 -0.000000000133 -1046.82474860714 -0.000000000021 -1046.82474860715 -0.000000000003 -1046.82474861 19 1.043037533110e+03 -4.056908107191e+03 1.170668362184e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255254. IVT= 84520 IEndB= 84520 NGot= 939524096 MDV= 881857031 LenX= 881857031 LenY= 881835274 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59176087. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.89D-15 1.85D-09 XBig12= 8.18D+02 2.43D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.89D-15 1.85D-09 XBig12= 7.23D+02 9.77D+00. 51 vectors produced by pass 2 Test12= 8.89D-15 1.85D-09 XBig12= 2.52D+00 2.47D-01. 51 vectors produced by pass 3 Test12= 8.89D-15 1.85D-09 XBig12= 5.23D-03 1.31D-02. 51 vectors produced by pass 4 Test12= 8.89D-15 1.85D-09 XBig12= 2.02D-06 1.85D-04. 15 vectors produced by pass 5 Test12= 8.89D-15 1.85D-09 XBig12= 3.03D-10 2.32D-06. 2 vectors produced by pass 6 Test12= 8.89D-15 1.85D-09 XBig12= 6.13D-14 4.30D-08. 1 vectors produced by pass 7 Test12= 8.89D-15 1.85D-09 XBig12= 1.26D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 273 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.118 -3.361 114.268 -0.003 0.006 41.488 461.294 8.064 316.042 -0.016 0.026 59.647 (Enter /mnt/data/applications/G09/g09/l716.exe) PT566.300S 2018-04-19T01:31:52.000+02:00 -100.72627 -18.87564 -18.81432 -18.81177 -14.23098 -10.04248 -10.01021 -9.99950 -9.96984 -9.96819 -9.95874 -9.95868 -9.95830 -9.20527 -7.03122 -7.01720 -7.01684 -1.12760 -1.06795 -0.96912 -0.84494 -0.80036 -0.79346 -0.74910 -0.71314 -0.67345 -0.59444 -0.59071 -0.55990 -0.51360 -0.49812 -0.49362 -0.47645 -0.45071 -0.44735 -0.43698 -0.43633 -0.42189 -0.38600 -0.37851 -0.37225 -0.35069 -0.31474 -0.30948 -0.29196 -0.27856 -0.26983 -0.25220 -0.25157 -0.24659 -0.15619 -0.08486 -0.06907 -0.03913 -0.02430 0.02250 0.06228 0.06500 0.07078 0.09646 0.10333 0.11574 0.12684 0.13433 0.15486 0.18064 0.18848 0.20009 0.22396 0.23901 0.25352 0.26378 0.27840 0.28137 0.30003 0.30743 0.32350 0.32472 0.33035 0.33577 0.34193 0.35824 0.36814 0.37320 0.37853 0.38209 0.39873 0.41717 0.44147 0.46501 0.47274 0.50358 0.51606 0.53398 0.54223 0.54928 0.57963 0.59643 0.61055 0.63267 0.63898 0.65256 0.66918 0.69851 0.71094 0.72127 0.74083 0.75913 0.76890 0.78303 0.82405 0.85088 0.87995 0.90992 0.92482 0.94147 0.96961 0.98750 1.04301 1.09621 1.11891 1.15645 1.24814 1.27847 1.33822 1.38683 1.55535 1.71126 1.72560 5.85228 5.88593 5.88682 8.79018 22.21043 22.40022 22.45537 22.52172 22.56767 22.63732 22.66710 22.73015 31.32291 41.43725 41.47797 41.53667 217.69340 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O N C C C C C C C C H H H H -0.036107 -0.206521 -0.203129 -0.179728 0.051644 0.325220 0.181832 -0.415465 0.286219 -0.347937 -0.301328 -0.110068 -0.175065 0.306697 0.282055 0.274169 0.267514 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O N C C C C C C C C -0.036107 -0.206521 -0.203129 -0.179728 0.051644 0.325220 0.181832 -0.108768 0.286219 -0.065882 -0.027160 -0.110068 0.092449 0.00000 -1.71695826e+00 -2.15496774e-03 1.07020374e-03 2.19117620e+02 -3.36091263e+00 1.14268381e+02 -2.70867334e-03 6.44226519e-03 4.14876090e+01 -21.8072 -8.3920 -2.3509 -0.0016 0.0020 0.0023 53.5763 72.3150 129.3190 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.3564 72.3126 129.3178 158.1010 236.3468 257.1089 296.0537 338.0957 390.5773 422.9457 424.1105 542.7025 548.5189 583.7904 598.0054 669.8748 685.0497 724.7177 734.2796 800.6775 811.0436 852.6144 884.2497 890.3483 911.2704 950.1059 1050.7818 1080.3793 1108.1301 1165.0785 1189.6008 1247.2885 1260.8677 1276.0733 1370.7578 1398.4878 1427.2763 1447.0735 1538.5990 1584.1508 1618.7934 3173.3280 3182.4077 3193.2195 3257.3289 13.4546 8.9100 13.6243 9.6853 10.2075 4.6899 15.3347 7.8548 6.7620 3.0535 10.5703 6.0994 5.9581 3.7602 7.6814 8.6592 7.8957 11.1406 4.3553 5.7130 1.4217 1.3418 5.1352 1.5232 7.3982 1.3360 2.1542 2.5448 2.0449 1.7617 3.9169 2.1926 5.2693 1.9724 14.2296 5.8587 3.0573 5.1764 7.4817 7.7718 8.4317 1.0896 1.0940 1.0980 1.0995 0.0226 0.0275 0.1342 0.1426 0.3359 0.1827 0.7919 0.5290 0.6078 0.3218 1.1202 1.0584 1.0562 0.7551 1.6184 2.2894 2.1832 3.4474 1.3835 2.1579 0.5510 0.5747 2.3657 0.7114 3.6197 0.7106 1.4014 1.7501 1.4795 1.4089 3.2659 2.0098 4.9356 1.8923 15.7531 6.7511 3.6694 6.3864 10.4352 11.4912 13.0181 6.4647 6.5282 6.5963 6.8736 0.4399 1.6973 2.4175 0.1140 0.0216 7.2472 0.1805 0.1233 3.8333 12.6709 8.0966 3.8297 1.2482 3.4943 1.2271 39.0974 10.5817 13.3186 1.2965 17.5172 50.2780 3.3786 20.3486 49.5996 10.6106 1.4165 34.4638 7.0883 17.4046 83.0178 278.6679 79.4007 79.5252 8.3777 152.9277 8.4380 14.7002 2.8587 159.0781 11.6122 2.0531 0.1414 0.1925 0.3139 6.2430 17 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.20 0.00 0.00 -0.16 0.00 0.00 -0.36 0.00 0.00 0.69 0.00 0.00 0.08 0.00 0.00 -0.09 0.00 0.00 -0.18 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 -0.02 0.00 0.00 -0.18 0.00 0.00 0.02 0.00 0.00 0.10 0.00 0.00 -0.36 0.00 0.00 -0.20 0.00 0.00 0.19 0.00 0.00 -0.06 0.00 0.00 0.42 0.00 0.00 0.03 0.00 0.00 0.10 0.00 0.00 -0.32 0.00 0.00 -0.14 0.00 0.00 -0.33 0.00 0.00 -0.14 0.00 0.00 -0.30 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 0.09 0.00 0.00 -0.40 0.00 0.00 -0.40 0.00 0.00 0.18 0.00 0.00 0.27 -0.10 0.27 0.00 -0.01 -0.24 0.00 0.38 0.26 0.00 -0.29 0.30 0.00 0.03 0.10 0.00 -0.01 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