Gaussian 09 GINC-KIMIK2073 CBGUSER 000237190 EM64L-G09RevD.01 10-Jan-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 237.01849999999985 0 1 AuxInfo=1/0/N:12,14,6,8,13,7,9,15,11,10,2,1,5,4,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:24ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s3s6;s7;s3s4s5;s1s9;s9;s11;s12;s2s13s14;s6;s6;s7;s7;s8;s8;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6374.inp" -scrdir="/scratch/" chk=000237190.chk nprocshared=4 mem=3GB #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 000237190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 (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 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 12 12 13 13 14 14 11 15 8 10 10 6 7 10 8 16 17 9 18 19 20 21 11 12 13 14 22 15 23 15 24 1.7145 1.7213 1.4607 1.3942 1.2012 1.4912 1.481 1.4275 1.542 1.109 1.1112 1.5091 1.123 1.117 1.1019 1.1015 1.4043 1.4037 1.3975 1.3968 1.0914 1.3961 1.0922 1.3981 1.0906 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 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 6 6 7 5 5 5 8 8 16 5 5 5 9 9 18 3 3 3 6 6 20 7 7 11 3 3 4 1 1 9 9 9 14 11 11 15 12 12 15 2 2 13 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 7 10 10 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 11 12 12 4 5 5 9 13 13 14 22 22 15 23 23 15 24 24 13 14 14 110.7106 119.1037 109.9427 119.386 103.5031 113.0477 108.3632 112.2942 111.9716 107.6468 114.6582 108.0003 106.883 110.2116 110.7544 105.9047 106.1874 105.3595 105.4258 113.8408 114.2379 110.8926 121.4088 120.1606 118.4262 121.3215 109.1464 129.2794 119.3771 118.6856 121.9372 120.9009 119.7723 119.3262 117.8887 120.9347 121.1764 118.9147 120.6172 120.4679 118.9651 119.1026 121.9323 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|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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 10 10 10 8 8 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 5 5 5 16 16 16 17 17 17 5 5 18 18 19 19 7 7 12 12 7 7 11 11 1 1 9 9 9 9 22 22 11 11 23 23 12 12 24 24 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 10 10 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 20 21 4 5 8 16 17 8 16 17 9 18 19 9 18 19 3 4 3 4 3 20 21 3 20 21 3 20 21 11 12 11 12 11 12 1 13 1 13 14 22 14 22 15 23 15 23 15 24 15 24 2 14 2 14 2 13 2 13 -0.992 -122.0704 120.5785 179.958 5.225 149.6174 27.8711 -91.3609 6.5438 -115.2025 125.5654 -47.2187 -170.509 75.9295 92.3785 -30.9118 -144.4733 -7.5094 178.3051 -150.464 35.3505 -3.3372 112.1188 -119.0867 118.9128 -125.6311 3.1633 -119.8408 -4.3847 124.4097 -72.3697 108.404 49.727 -129.4993 166.5862 -12.6401 0.9076 -179.2245 -179.853 0.0149 179.1869 -0.5127 -0.0622 -179.7619 179.886 -0.2925 0.0172 179.8387 0.076 -179.747 179.7769 -0.046 -179.9562 -0.003 0.2227 -179.8241 179.9102 -0.0429 -0.2666 179.7803 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|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-06 138 144 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 24 24 24 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= 6786 NPrTT= 33751 LenC2= 6098 LenP2D= 20171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.81D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00310 0.00466 0.00708 0.01210 0.01491 0.02054 0.02076 0.02096 0.02119 0.02128 0.02130 0.02134 0.02410 0.03960 0.04364 0.05485 0.05506 0.05735 0.05940 0.06504 0.07846 0.09019 0.09975 0.11239 0.11971 0.13528 0.15837 0.15988 0.16009 0.18285 0.21829 0.22527 0.22662 0.23344 0.24260 0.24670 0.24888 0.24941 0.25164 0.27596 0.28330 0.29284 0.31424 0.31993 0.32248 0.32508 0.32672 0.32801 0.33352 0.33491 0.33589 0.34416 0.34579 0.34651 0.34764 0.35692 0.39382 0.41753 0.42413 0.44403 0.45517 0.45964 0.46312 0.47909 0.98700 RFO step: Lambda=-1.16070466D-07. 1 2 0.00121161 0.00000085 0.00000105 0.00000086 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.43895 3.43763 2.81703 2.69287 2.35118 2.77727 2.77073 2.63709 2.93559 2.08603 2.09779 2.87835 2.09027 2.09731 2.07842 2.08584 2.67743 2.68022 2.66229 2.66856 2.07185 2.66163 2.06472 2.65966 2.06571 1.88910 2.16684 1.97135 2.12321 1.76208 1.95165 1.93978 1.95351 1.96078 1.89470 1.97414 1.84535 1.92341 1.94214 1.89709 1.87934 1.83408 1.87902 1.88261 1.98230 1.95342 1.92597 2.14780 2.09545 2.03990 2.15859 1.88600 2.23854 2.09338 2.04774 2.14200 2.13354 2.07133 2.07830 2.05926 2.10909 2.11480 2.06465 2.11255 2.10598 2.07206 2.08413 2.12699 -0.31928 -2.43759 1.76722 -3.02310 0.12990 3.04709 0.96733 -1.15313 -0.31483 -2.39459 1.76813 -1.02767 3.12602 1.09982 2.35260 0.22311 -1.80309 0.13040 -2.99911 3.05788 -0.07162 0.36858 2.41787 -1.67008 2.44699 -1.78690 0.40834 -1.69922 0.35007 2.54531 -1.19525 1.95466 0.87907 -2.25421 2.94575 -0.18753 -0.01087 -3.13908 3.12265 -0.00556 3.13749 0.00085 0.00372 -3.13293 -3.12622 0.00730 0.00232 3.13584 0.00124 -3.13867 3.13787 -0.00205 3.14110 0.00303 0.00761 -3.13046 3.14039 -0.00475 -0.00287 3.13517 -0.00004 -0.00005 0.00004 -0.00002 0.00003 0.00006 -0.00009 -0.00006 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00009 0.00000 0.00009 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00015 -0.00017 0.00007 -0.00007 0.00001 0.00014 -0.00028 -0.00012 -0.00002 -0.00008 0.00001 0.00004 0.00002 0.00006 -0.00001 -0.00003 -0.00009 0.00001 -0.00002 -0.00005 0.00001 -0.00007 0.00002 0.00003 0.00000 0.00010 -0.00043 0.00004 0.00057 0.00007 -0.00011 -0.00025 0.00011 -0.00027 0.00041 0.00008 0.00020 -0.00010 -0.00013 -0.00006 0.00000 -0.00005 -0.00005 -0.00017 -0.00008 0.00009 0.00024 0.00011 -0.00009 -0.00002 -0.00007 0.00000 0.00006 0.00004 0.00000 -0.00005 0.00005 0.00003 -0.00009 0.00011 -0.00010 -0.00001 -0.00003 -0.00011 0.00014 -0.00004 0.00011 -0.00007 0.00015 0.00030 0.00014 0.00023 0.00011 -0.00048 -0.00060 -0.00087 0.00042 0.00030 0.00003 -0.00066 -0.00068 -0.00074 -0.00155 -0.00157 -0.00164 -0.00036 -0.00048 0.00038 0.00025 -0.00035 -0.00050 -0.00016 -0.00040 -0.00054 -0.00020 0.00002 -0.00012 0.00022 -0.00047 -0.00040 -0.00026 -0.00019 -0.00037 -0.00030 -0.00009 -0.00007 -0.00016 -0.00014 -0.00005 -0.00004 0.00002 0.00002 0.00018 0.00026 0.00015 0.00023 0.00008 0.00036 0.00007 0.00035 -0.00011 -0.00005 -0.00019 -0.00013 0.00000 -0.00006 -0.00028 -0.00034 -0.00004 -0.00006 0.00012 0.00001 0.00003 0.00010 -0.00008 -0.00010 0.00008 0.00001 -0.00005 0.00009 0.00003 -0.00003 0.00000 -0.00002 -0.00005 0.00000 0.00005 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00012 0.00003 0.00007 -0.00002 0.00002 0.00000 0.00008 0.00004 -0.00010 0.00000 0.00003 0.00016 -0.00015 -0.00002 -0.00002 0.00001 0.00002 0.00005 0.00002 -0.00001 -0.00009 -0.00013 0.00010 0.00003 -0.00002 0.00004 -0.00002 -0.00012 0.00012 0.00001 -0.00003 -0.00001 0.00005 -0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00031 0.00027 0.00033 -0.00036 -0.00034 0.00007 -0.00002 0.00010 -0.00004 -0.00014 -0.00001 -0.00051 -0.00034 -0.00041 -0.00038 -0.00021 -0.00028 0.00024 0.00026 0.00010 0.00012 -0.00017 -0.00013 -0.00023 -0.00013 -0.00009 -0.00019 -0.00017 -0.00013 -0.00024 0.00039 0.00019 0.00032 0.00012 0.00020 -0.00001 -0.00004 0.00001 0.00016 0.00021 0.00011 0.00003 -0.00008 -0.00016 -0.00014 -0.00004 -0.00019 -0.00009 -0.00007 -0.00018 0.00001 -0.00010 0.00020 0.00003 0.00010 -0.00007 -0.00008 0.00009 0.00003 0.00020 -0.00020 -0.00024 0.00019 -0.00006 0.00004 0.00025 -0.00036 -0.00022 0.00005 -0.00007 -0.00004 0.00013 0.00004 0.00004 -0.00001 -0.00005 -0.00014 0.00002 0.00002 -0.00002 0.00001 -0.00006 0.00002 0.00004 -0.00001 0.00012 -0.00056 0.00006 0.00064 0.00005 -0.00010 -0.00025 0.00019 -0.00023 0.00031 0.00008 0.00022 0.00007 -0.00028 -0.00008 -0.00002 -0.00005 -0.00003 -0.00012 -0.00006 0.00008 0.00016 -0.00003 0.00001 0.00001 -0.00009 0.00005 0.00004 -0.00008 0.00012 -0.00004 0.00002 0.00002 -0.00004 0.00008 -0.00010 0.00001 -0.00001 -0.00012 0.00013 -0.00003 0.00010 -0.00007 0.00046 0.00057 0.00047 -0.00013 -0.00022 -0.00041 -0.00062 -0.00077 0.00037 0.00017 0.00002 -0.00117 -0.00102 -0.00116 -0.00193 -0.00179 -0.00192 -0.00012 -0.00022 0.00048 0.00037 -0.00052 -0.00063 -0.00039 -0.00053 -0.00063 -0.00039 -0.00015 -0.00025 -0.00002 -0.00008 -0.00022 0.00007 -0.00007 -0.00017 -0.00031 -0.00013 -0.00006 0.00000 0.00007 0.00006 -0.00001 -0.00006 -0.00014 0.00004 0.00022 -0.00003 0.00014 0.00001 0.00018 0.00009 0.00026 0.00009 -0.00002 -0.00009 -0.00019 -0.00008 0.00003 -0.00025 -0.00014 3.43876 3.43739 2.81721 2.69281 2.35122 2.77752 2.77038 2.63687 2.93564 2.08596 2.09775 2.87847 2.09031 2.09735 2.07842 2.08578 2.67729 2.68023 2.66231 2.66854 2.07187 2.66158 2.06474 2.65971 2.06570 1.88922 2.16628 1.97141 2.12384 1.76213 1.95155 1.93953 1.95370 1.96055 1.89501 1.97422 1.84558 1.92348 1.94186 1.89701 1.87932 1.83403 1.87899 1.88248 1.98224 1.95351 1.92613 2.14778 2.09547 2.03991 2.15850 1.88604 2.23858 2.09329 2.04786 2.14196 2.13356 2.07135 2.07826 2.05935 2.10899 2.11482 2.06464 2.11243 2.10611 2.07202 2.08423 2.12692 -0.31882 -2.43702 1.76769 -3.02323 0.12968 3.04668 0.96672 -1.15390 -0.31446 -2.39443 1.76815 -1.02884 3.12500 1.09866 2.35067 0.22132 -1.80502 0.13028 -2.99933 3.05836 -0.07124 0.36805 2.41724 -1.67047 2.44647 -1.78753 0.40795 -1.69937 0.34982 2.54529 -1.19533 1.95444 0.87913 -2.25428 2.94558 -0.18783 -0.01101 -3.13914 3.12265 -0.00549 3.13755 0.00084 0.00365 -3.13306 -3.12617 0.00751 0.00229 3.13598 0.00126 -3.13849 3.13795 -0.00179 3.14118 0.00300 0.00752 -3.13065 3.14032 -0.00471 -0.00312 3.13504 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000021 0.004969 0.001212 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.731895e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 12 12 13 13 14 14 11 15 8 10 10 6 7 10 8 16 17 9 18 19 20 21 11 12 13 14 22 15 23 15 24 1.8198 1.8191 1.4907 1.425 1.2442 1.4697 1.4662 1.3955 1.5534 1.1039 1.1101 1.5232 1.1061 1.1098 1.0999 1.1038 1.4168 1.4183 1.4088 1.4121 1.0964 1.4085 1.0926 1.4074 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 6 6 7 5 5 5 8 8 16 5 5 5 9 9 18 3 3 3 6 6 20 7 7 11 3 3 4 1 1 9 9 9 14 11 11 15 12 12 15 2 2 13 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 7 10 10 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 11 12 12 4 5 5 9 13 13 14 22 22 15 23 23 15 24 24 13 14 14 108.2375 124.1507 112.9501 121.6507 100.9596 111.821 111.1413 111.928 112.3445 108.5581 113.1098 105.7308 110.2034 111.2766 108.6952 107.6783 105.0849 107.6599 107.8653 113.5771 111.923 110.3502 123.0601 120.0607 116.8776 123.6779 108.0596 128.2588 119.9416 117.3267 122.7276 122.243 118.6786 119.0778 117.9872 120.8419 121.1693 118.2959 121.0403 120.6638 118.7201 119.4119 121.8677 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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|-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 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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 10 10 10 8 8 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 5 5 5 16 16 16 17 17 17 5 5 18 18 19 19 7 7 12 12 7 7 11 11 1 1 9 9 9 9 22 22 11 11 23 23 12 12 24 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 8 10 10 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 20 21 4 5 8 16 17 8 16 17 9 18 19 9 18 19 3 4 3 4 3 20 21 3 20 21 3 20 21 11 12 11 12 11 12 1 13 1 13 14 22 14 22 15 23 15 23 15 24 15 24 2 14 2 14 2 13 2 -18.2936 -139.6634 101.2544 -173.2108 7.4427 174.5856 55.4241 -66.0695 -18.0386 -137.2001 101.3063 -58.8813 179.1077 63.0151 134.794 12.7831 -103.3096 7.4711 -171.8363 175.2039 -4.1035 21.118 138.5335 -95.6883 140.2024 -102.382 23.3962 -97.358 20.0575 145.8357 -68.4829 111.9939 50.3668 -129.1565 168.7788 -10.7445 -0.6228 -179.8561 178.9146 -0.3186 179.7649 0.0486 0.2129 -179.5034 -179.1189 0.4182 0.1332 179.6703 0.0712 -179.8325 179.7865 -0.1173 179.9715 0.1734 0.436 -179.3621 179.9312 -0.2721 -0.1646 -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|-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 0 0 0 0 0 0 0 237.01849999999985 AuxInfo=1/0/N:12,14,6,8,13,7,9,15,11,10,2,1,5,4,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:24ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s3s6;s7;s3s4s5;s1s9;s9;s11;s12;s2s13s14;s6;s6;s7;s7;s8;s8;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.365083 0.000000 3.685416 7.771451 0.000000 2.853671 7.876467 2.264529 0.000000 3.302357 6.788594 2.299409 2.377389 0.000000 4.128202 6.671233 2.401535 3.564725 1.491231 0.000000 3.038841 6.023983 3.630141 3.011360 1.481041 2.562366 0.000000 4.354704 7.403340 1.460728 3.485916 2.382308 1.542002 3.726082 0.000000 2.696949 4.514999 4.252712 3.932448 2.517091 3.032143 1.509087 4.149067 0.000000 2.928029 7.375299 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22400 0.97505 1.00865 1.09407 0.93393 1.79539 1.79189 1.80138 0.22694 0.22780 0.22698 0.84015 0.78987 0.91096 0.74238 0.71067 0.89954 0.74382 1.22404 0.97436 1.00995 1.08859 0.92409 1.78710 1.80310 1.79875 0.22806 0.22706 0.22744 0.73042 0.93066 0.87491 0.60502 0.95009 0.86356 1.13239 0.85926 0.95618 0.87805 1.25000 1.02835 1.14925 0.43359 0.19499 0.33720 1.13244 0.85921 0.97324 0.83032 1.12775 1.06923 1.22075 0.37511 0.21127 0.40312 1.15931 0.83097 0.82968 0.71466 1.04557 0.93132 1.06774 0.27127 0.05616 0.26856 1.17430 0.81427 0.73369 0.63346 0.94869 0.83576 0.86004 0.17733 0.09950 0.09855 1.17428 0.81419 0.72390 0.72762 0.80490 0.96894 0.87618 0.04904 0.29334 0.15238 1.17438 0.81419 0.75001 0.60940 0.93852 0.72394 0.94079 0.16597 0.06073 0.13450 1.17432 0.81395 0.75410 0.32396 0.89542 0.86731 0.85099 -0.06461 -0.13100 -0.09531 1.17446 0.81427 0.79934 0.13897 0.81596 0.87774 0.80471 0.14933 0.03674 0.14214 1.17434 0.81380 0.74668 0.68713 0.88264 0.83224 0.89326 0.08496 0.07109 0.16308 1.17438 0.81402 0.75530 0.53309 0.89737 0.86998 0.85648 0.07597 0.17943 0.23065 1.17432 0.81400 0.74902 0.51260 0.88237 0.88213 0.87503 0.00005 0.12844 0.19044 1.17434 0.81408 0.75151 0.50682 0.91327 0.87790 0.84407 0.11675 0.14687 0.07870 1.17438 0.81397 0.75542 0.61713 0.81227 0.91742 0.86833 -0.01353 0.09738 0.10575 0.51183 0.24535 0.51281 0.24496 0.49691 0.22625 0.51048 0.25045 0.51555 0.24815 0.51536 0.24953 0.51644 0.23405 0.50821 0.21009 0.51286 0.22660 2.3815 -5.3771 -0.9502 5.9572 -114.7751 -99.1672 -96.8276 13.0192 -1.4743 1.7419 -11.1851 4.4228 6.7623 13.0192 -1.4743 1.7419 -60.3594 -35.8453 -38.6398 -14.6272 -50.3304 -17.1330 -24.4788 -10.1295 -11.3522 14.3026 -4164.9618 -917.2232 -601.3373 219.2573 -131.3612 143.2088 -25.8030 -114.6857 -40.5591 -801.5012 -778.6202 -237.0513 -6.5584 -60.1686 47.0680 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.01849999999985 AuxInfo=1/0/N:12,14,6,8,13,7,9,15,11,10,2,1,5,4,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:24ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s3s6;s7;s3s4s5;s1s9;s9;s11;s12;s2s13s14;s6;s6;s7;s7;s8;s8;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.534727 0.000000 4.548577 8.789071 0.000000 3.755700 8.611987 2.354776 0.000000 3.340223 6.896781 2.282753 2.376051 0.000000 4.289948 6.994030 2.416761 3.592421 1.469668 0.000000 3.170340 6.178233 3.682106 2.948845 1.466210 2.594037 0.000000 4.732396 8.103484 1.490706 3.556935 2.332640 1.553445 3.765775 0.000000 2.809441 4.655360 4.698081 4.200714 2.494566 3.166609 1.523155 4.440174 0.000000 3.639201 8.056563 1.425005 1.244192 1.395486 2.388873 2.498893 2.362720 3.679424 0.000000 1.819815 4.089953 5.077176 4.549811 3.209316 3.890466 2.584943 4.854849 1.416833 4.133549 0.000000 4.107982 4.101193 5.754818 5.454336 3.529357 3.801821 2.548700 5.260445 1.418309 4.848721 2.415772 0.000000 2.765933 2.784851 6.323227 5.941543 4.513475 4.948633 3.888014 5.917145 2.480023 5.491058 1.408821 2.820843 0.000000 4.632325 2.793685 6.891024 6.673594 4.751523 4.879177 3.863390 6.262112 2.478474 6.059076 2.813093 1.412142 2.461272 0.000000 4.077016 1.819115 7.109845 6.851614 5.124286 5.344378 4.359124 6.524258 2.836261 6.300279 2.414732 2.420589 1.408476 1.407432 0.000000 4.152147 6.104360 3.305259 4.402208 2.141154 1.103878 2.901343 2.216416 2.903058 3.241966 3.464114 3.344804 4.279278 4.182116 4.564812 0.000000 5.239841 7.485922 3.015005 4.132669 2.137544 1.110100 2.962786 2.226370 3.657666 3.012194 4.644994 3.987885 5.667200 5.133496 5.847970 1.797467 0.000000 2.955315 6.668251 3.899368 2.461541 2.062202 3.452000 1.106121 4.351072 2.183170 2.513905 2.861328 3.333211 4.214127 4.553587 4.878518 3.860133 3.881725 0.000000 4.256138 6.601611 4.208841 3.543714 2.122618 2.927044 1.109850 4.236944 2.153015 3.119492 3.463566 2.604048 4.627665 4.012724 4.815630 3.316740 2.868743 1.789096 0.000000 5.831521 8.932759 2.103964 4.337151 3.231611 2.233756 4.625039 1.099855 5.352532 3.201078 5.875741 6.020286 6.896331 7.024253 7.393197 2.879994 2.441324 5.254323 4.908755 0.000000 4.487364 7.832241 2.109523 4.053239 2.909135 2.216277 4.265379 1.103777 4.650960 2.944035 4.756068 5.521057 5.669158 6.337813 6.378968 2.413769 3.089190 4.811624 4.918009 1.808965 0.000000 4.977350 4.961721 5.899933 5.650361 3.702911 3.859637 2.730788 5.401953 2.169359 5.026888 3.411101 1.096376 3.917205 2.168194 3.413506 3.571851 3.734213 3.582392 2.324068 6.018190 5.848344 0.000000 2.885334 2.923701 6.849035 6.455898 5.263106 5.715385 4.765079 6.492228 3.466546 6.080599 2.181020 3.913416 1.092603 3.452503 2.184162 5.037329 6.533738 4.956263 5.597570 7.499755 6.089596 5.009768 0.000000 5.725308 2.930002 7.761726 7.622346 5.626007 5.611815 4.734965 7.044130 3.468399 6.974742 3.906207 2.186551 3.449727 1.093127 2.178317 4.892334 5.703806 5.467612 4.689639 7.709545 7.163037 2.508732 4.353793 0.000000 1.0108906 0.2376618 0.2194672 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= 176 176 176 176 176 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 33751 LenC2= 6019 LenP2D= 19766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.54D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 175 175 175 175 175 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1510.54739771918 -1510.49020345466 0.057194264512 -1510.74237147847 -0.252168023808 -1510.66481967031 0.077551808167 -1510.81472210195 -0.149902431648 -1510.83549515512 -0.020773053170 -1510.83629947790 -0.000804322778 -1510.83643787399 -0.000138396094 -1510.83644322713 -0.000005353138 -1510.83647131161 -0.000028084477 -1510.83647120583 0.000000105784 -1510.83647161296 -0.000000407139 -1510.83647187996 -0.000000266991 -1510.83647189566 -0.000000015699 -1510.83647189605 -0.000000000393 -1510.83647189622 -0.000000000172 -1510.83647189622 0.000000000001 -1510.83647190 17 1.506327113036e+03 -5.984466040316e+03 1.757524689210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.36971264e-01 -2.11552077e+00 -3.73850294e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.019741631 0.038154538 0.016575955 0.041140690 -0.003081244 0.021220616 -0.006466612 0.003480801 0.009054957 -0.011236888 0.060101943 -0.022388514 0.007649039 0.005071193 0.022673727 -0.000034638 -0.008270973 -0.015247445 -0.012964454 0.004221424 -0.021621407 -0.006506157 -0.002916381 0.009067185 -0.005730528 -0.002820755 -0.007137842 0.000715936 -0.050588210 -0.003497288 0.022087137 -0.021552385 -0.005905538 -0.000472111 -0.003110057 -0.003109579 0.000843326 0.003094217 0.003008137 0.004961487 -0.007615983 -0.003811274 -0.021436932 0.000757999 -0.011706571 -0.000987440 0.003634415 -0.000892804 0.001634608 0.000533142 0.004075624 -0.002521919 -0.009082800 0.005783105 0.003962034 0.003438325 0.005521760 0.003219975 -0.005034025 0.000728283 0.001244940 -0.006296837 -0.000399818 -0.001494885 -0.001291801 -0.002444002 0.000194571 0.000463437 0.000356932 0.001940452 -0.001289983 0.000095800 0.060101943 0.014446355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1510.86376271352 -1510.86378839937 -0.000025685852 -1510.86378812001 0.000000279363 -1510.86378852578 -0.000000405772 -1510.86378854618 -0.000000020401 -1510.86378855550 -0.000000009319 -1510.86378855578 -0.000000000281 -1510.86378855585 -0.000000000062 -1510.86378855584 0.000000000008 -1510.86378856 9 1.505520923283e+03 -5.891832639033e+03 1.711614471403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 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-0.09763 0.00942 -0.00623 -0.00203 -0.22313 0.13328 -0.05943 0.02597 0.03960 -0.12375 -0.10577 -0.02542 -0.05803 0.00137 0.02198 0.07719 -0.00314 0.00833 -0.00452 -0.04479 0.02921 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74385 1.22400 0.97501 1.00956 1.09351 0.92889 1.79626 1.79104 1.79990 0.22754 0.22831 0.22757 0.84339 0.77335 0.88651 0.82036 0.73825 0.90458 0.74384 1.22401 0.97468 1.01029 1.09015 0.92756 1.78458 1.80288 1.79995 0.22871 0.22741 0.22769 0.69230 0.92372 0.88591 0.61250 0.96590 0.91317 1.13247 0.85921 0.95977 0.89367 1.15967 1.07460 1.16146 0.38627 0.26719 0.34348 1.13253 0.85917 0.97701 0.84838 1.22611 1.03968 1.11557 0.41909 0.25532 0.37351 1.15915 0.83119 0.81911 0.67024 1.00171 0.98261 1.11064 0.19737 0.10431 0.31401 1.17430 0.81430 0.73548 0.62485 0.92900 0.82164 0.89309 0.13788 0.08339 0.14398 1.17425 0.81420 0.72629 0.71595 0.81725 0.98092 0.86228 0.04275 0.26435 0.13817 1.17441 0.81419 0.74894 0.62397 0.86383 0.80604 0.91596 0.11138 0.11455 0.13166 1.17437 0.81397 0.75478 0.35710 0.89619 0.85303 0.84196 -0.09991 -0.11114 -0.09560 1.17452 0.81432 0.79881 0.13136 0.81649 0.85354 0.80190 0.15657 0.05766 0.10989 1.17449 0.81380 0.74215 0.74721 0.86888 0.79806 0.86697 0.08636 0.08012 0.13649 1.17440 0.81405 0.75511 0.54741 0.89719 0.85704 0.85397 0.07989 0.17934 0.23083 1.17435 0.81404 0.75208 0.51647 0.88019 0.87261 0.87413 -0.00859 0.13147 0.19329 1.17437 0.81410 0.75287 0.51886 0.91022 0.87043 0.83974 0.09375 0.15775 0.09071 1.17451 0.81399 0.75143 0.65280 0.76894 0.89844 0.86470 -0.01190 0.08853 0.10331 0.51260 0.24209 0.51361 0.25362 0.50135 0.21749 0.51326 0.25371 0.51408 0.25331 0.51409 0.25004 0.51371 0.24215 0.50645 0.20902 0.51045 0.22690 Mulliken charges: 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 Cl Cl O O N C C C C C C C C C C H H H H H H H H H -0.011874 -0.035266 -0.237784 -0.246365 -0.190334 -0.357920 -0.536405 -0.304934 0.615257 0.284938 -0.314527 -0.389253 -0.200059 -0.222795 -0.104763 0.245317 0.232775 0.281162 0.233024 0.232607 0.235871 0.244141 0.284533 0.262655 0.00000 1.08231123e+00 -2.17425473e+00 -9.37162765e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7510 -5.5264 -0.2382 6.1778 -122.8510 -98.9296 -95.6413 13.9380 -5.3650 3.7928 -17.0436 6.8777 10.1660 13.9380 -5.3650 3.7928 -44.3752 -30.1858 -26.6979 -24.4449 -52.2390 -2.5552 -33.6491 -11.0589 -6.1849 9.6896 -5233.7118 -899.1840 -556.0123 243.0360 -170.8094 130.3903 -29.5260 -126.0635 -37.1643 -921.5905 -876.0276 -230.3568 21.3726 -75.1273 46.3337 0 -1510.8637886 5.022E-9 4.184E-5 -12.6715313,5.1133777,7.5581535,10.3625396,-3.9887588,2.8198874 C01 [X(C10H9Cl2N1O2)] 1.0823112 -2.1742547 -0.0937163 @ 0.000004144 -0.000030699 -0.000034712 -0.000048794 0.000013776 -0.000003437 -0.000003064 0.000063551 -0.000038016 -0.000012573 0.000030758 -0.000016888 -0.000028635 0.000184670 -0.000102166 0.000067018 -0.000086824 0.000037764 -0.000084343 -0.000093312 0.000071948 0.000007378 -0.000062604 0.000038767 0.000038894 0.000042541 0.000033569 0.000050980 -0.000104205 0.000030067 -0.000037748 0.000012822 -0.000008192 0.000011960 -0.000008431 0.000011509 0.000026170 -0.000021352 -0.000019096 -0.000002054 -0.000011156 0.000013426 0.000034207 0.000017085 0.000032727 -0.000008897 0.000020992 -0.000006420 -0.000024464 0.000019799 -0.000001265 0.000020645 0.000005155 -0.000011647 0.000013972 -0.000012959 -0.000011979 -0.000002738 0.000005479 -0.000010844 -0.000008924 0.000019020 -0.000017162 0.000003599 -0.000011805 0.000007509 -0.000009683 0.000008433 0.000003316 -0.000007051 -0.000000733 0.000001223 237.01849999999985 AuxInfo=1/0/N:12,14,6,8,13,7,9,15,11,10,2,1,5,4,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:24ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s3s6;s7;s3s4s5;s1s9;s9;s11;s12;s2s13s14;s6;s6;s7;s7;s8;s8;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000237190 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.01849999999985 0 1 AuxInfo=1/0/N:12,14,6,8,13,7,9,15,11,10,2,1,5,4,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:24ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s3s6;s7;s3s4s5;s1s9;s9;s11;s12;s2s13s14;s6;s6;s7;s7;s8;s8;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7273.inp" -scrdir="/scratch/" chk=000237190-Freq.chk nprocshared=4 mem=3GB #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 000237190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 (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| 0.000164 0.000054 0.046236 0.018051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.497272e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1163.8335039444 184 420 184 63 63 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.01849999999985 AuxInfo=1/0/N:12,14,6,8,13,7,9,15,11,10,2,1,5,4,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:24ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s3s6;s7;s3s4s5;s1s9;s9;s11;s12;s2s13s14;s6;s6;s7;s7;s8;s8;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.534726 0.000000 4.548576 8.789071 0.000000 3.755700 8.611986 2.354776 0.000000 3.340222 6.896780 2.282753 2.376051 0.000000 4.289947 6.994030 2.416761 3.592420 1.469667 0.000000 3.170340 6.178233 3.682105 2.948844 1.466209 2.594036 0.000000 4.732396 8.103484 1.490707 3.556935 2.332641 1.553446 3.765776 0.000000 2.809441 4.655360 4.698081 4.200714 2.494566 3.166609 1.523155 4.440174 0.000000 3.639201 8.056563 1.425005 1.244192 1.395486 2.388873 2.498892 2.362721 3.679423 0.000000 1.819815 4.089953 5.077176 4.549811 3.209316 3.890466 2.584944 4.854850 1.416833 4.133549 0.000000 4.107982 4.101192 5.754819 5.454336 3.529356 3.801822 2.548700 5.260446 1.418309 4.848721 2.415772 0.000000 2.765933 2.784851 6.323227 5.941543 4.513475 4.948633 3.888015 5.917146 2.480024 5.491058 1.408821 2.820843 0.000000 4.632325 2.793684 6.891024 6.673594 4.751523 4.879177 3.863390 6.262113 2.478475 6.059076 2.813092 1.412142 2.461271 0.000000 4.077015 1.819115 7.109845 6.851613 5.124286 5.344378 4.359124 6.524258 2.836261 6.300278 2.414732 2.420589 1.408476 1.407432 0.000000 4.152146 6.104360 3.305258 4.402207 2.141154 1.103878 2.901343 2.216416 2.903058 3.241965 3.464114 3.344805 4.279278 4.182116 4.564812 0.000000 5.239840 7.485921 3.015005 4.132669 2.137544 1.110100 2.962786 2.226370 3.657665 3.012194 4.644994 3.987885 5.667199 5.133496 5.847970 1.797467 0.000000 2.955315 6.668251 3.899367 2.461541 2.062201 3.452000 1.106122 4.351072 2.183170 2.513904 2.861329 3.333212 4.214127 4.553588 4.878518 3.860133 3.881725 0.000000 4.256138 6.601611 4.208840 3.543714 2.122617 2.927043 1.109850 4.236944 2.153015 3.119491 3.463567 2.604049 4.627665 4.012724 4.815630 3.316740 2.868742 1.789097 0.000000 5.831520 8.932759 2.103964 4.337151 3.231612 2.233756 4.625039 1.099854 5.352532 3.201078 5.875741 6.020286 6.896331 7.024253 7.393197 2.879994 2.441324 5.254323 4.908754 0.000000 4.487364 7.832241 2.109524 4.053239 2.909136 2.216277 4.265379 1.103777 4.650960 2.944035 4.756068 5.521058 5.669159 6.337813 6.378968 2.413768 3.089190 4.811624 4.918009 1.808965 0.000000 4.977350 4.961721 5.899933 5.650360 3.702910 3.859637 2.730787 5.401953 2.169358 5.026888 3.411101 1.096376 3.917205 2.168195 3.413506 3.571851 3.734212 3.582393 2.324067 6.018190 5.848344 0.000000 2.885334 2.923701 6.849035 6.455897 5.263105 5.715385 4.765079 6.492228 3.466547 6.080598 2.181019 3.913416 1.092603 3.452503 2.184162 5.037329 6.533738 4.956263 5.597570 7.499755 6.089596 5.009768 0.000000 5.725307 2.930001 7.761725 7.622345 5.626007 5.611815 4.734965 7.044130 3.468398 6.974741 3.906207 2.186551 3.449726 1.093126 2.178316 4.892334 5.703805 5.467612 4.689639 7.709545 7.163036 2.508732 4.353793 0.000000 C10H9Cl2NO2 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 0 237.01849999999985 AuxInfo=1/0/N:12,14,6,8,13,7,9,15,11,10,2,1,5,4,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:24ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s3s6;s7;s3s4s5;s1s9;s9;s11;s12;s2s13s14;s6;s6;s7;s7;s8;s8;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0108908 0.2376618 0.2194672 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= 6786 NPrTT= 33751 LenC2= 6019 LenP2D= 19766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.54D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 175 175 175 175 175 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1510.59566030070 -1510.49025085442 0.105409446280 -1510.76212186316 -0.271871008746 -1510.70250285417 0.059619008994 -1510.83149431285 -0.128991458676 -1510.86274224816 -0.031247935309 -1510.86343088796 -0.000688639802 -1510.86365287866 -0.000221990708 -1510.86365868828 -0.000005809613 -1510.86377165955 -0.000112971274 -1510.86377136665 0.000000292899 -1510.86377186567 -0.000000499017 -1510.86377206562 -0.000000199947 -1510.86377209672 -0.000000031105 -1510.86377209837 -0.000000001649 -1510.86377209870 -0.000000000324 -1510.86377209869 0.000000000008 -1510.86377209871 -0.000000000021 -1510.86377210 18 1.505520930568e+03 -5.891832586707e+03 1.711614380096e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 402653184 MDV= 257681801 LenX= 257681801 LenY= 257647504 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021770. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.02D-14 1.33D-09 XBig12= 3.04D+02 8.24D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.02D-14 1.33D-09 XBig12= 5.55D+01 1.61D+00. 72 vectors produced by pass 2 Test12= 1.02D-14 1.33D-09 XBig12= 4.93D-01 1.07D-01. 72 vectors produced by pass 3 Test12= 1.02D-14 1.33D-09 XBig12= 5.95D-04 3.25D-03. 60 vectors produced by pass 4 Test12= 1.02D-14 1.33D-09 XBig12= 1.05D-07 2.54D-05. 10 vectors produced by pass 5 Test12= 1.02D-14 1.33D-09 XBig12= 2.33D-11 7.99D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.33D-09 XBig12= 5.74D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 361 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.410 -17.717 124.572 10.009 8.714 96.194 310.714 -52.175 250.706 32.298 24.487 169.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1136.600S 2018-01-10T09:27:02.000+01:00 -100.72185 -100.72017 -18.80181 -18.74736 -14.04789 -10.04269 -9.99331 -9.99301 -9.97467 -9.96503 -9.96312 -9.95427 -9.94805 -9.94589 -9.94406 -9.20082 -9.19909 -7.02672 -7.02497 -7.01282 -7.01240 -7.01122 -7.01051 -1.01342 -0.93790 -0.87716 -0.84280 -0.80768 -0.77263 -0.72813 -0.70705 -0.69811 -0.65101 -0.60255 -0.58624 -0.55942 -0.52575 -0.48929 -0.47928 -0.46972 -0.45770 -0.44403 -0.43606 -0.41253 -0.40979 -0.39520 -0.38763 -0.37765 -0.37078 -0.36645 -0.36089 -0.35123 -0.34653 -0.32685 -0.31218 -0.29676 -0.28856 -0.28260 -0.25200 -0.24682 -0.24113 -0.23144 -0.21894 -0.07530 -0.07413 -0.04911 -0.01013 -0.00745 0.02013 0.05636 0.06636 0.07473 0.09316 0.10188 0.10534 0.11231 0.12075 0.12650 0.13009 0.13891 0.14481 0.16317 0.17019 0.18758 0.19827 0.21785 0.22653 0.23070 0.24119 0.25305 0.25928 0.26843 0.27624 0.28908 0.29195 0.30695 0.31012 0.31446 0.32301 0.32828 0.34044 0.34631 0.35479 0.36509 0.36728 0.38086 0.38280 0.39093 0.40642 0.40938 0.43287 0.43823 0.46463 0.47524 0.48941 0.50142 0.51374 0.53009 0.54816 0.58125 0.59494 0.62091 0.63082 0.63632 0.67176 0.67486 0.69333 0.71489 0.73757 0.74857 0.76138 0.78060 0.78805 0.80311 0.82851 0.83919 0.85245 0.87357 0.89546 0.90949 0.92500 0.95026 0.95535 0.98184 1.00561 1.00814 1.03510 1.04923 1.06938 1.09740 1.14012 1.14852 1.15446 1.18394 1.23877 1.28502 1.30700 1.39587 1.45815 1.63838 1.72034 5.85528 5.87324 5.88662 5.89094 5.89947 5.94064 8.76530 8.86341 22.24518 22.37140 22.46731 22.48168 22.54250 22.56540 22.59562 22.63859 22.65463 22.74868 31.46284 41.49356 41.55273 217.66102 217.77673 1-A. Mulliken charges: 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 Cl Cl O O N C C C C C C C C C C H H H H H H H H H -0.011957 -0.035298 -0.237818 -0.246434 -0.190470 -0.357906 -0.536358 -0.304855 0.615261 0.285087 -0.314305 -0.389261 -0.200246 -0.222781 -0.104710 0.245310 0.232763 0.281151 0.233031 0.232602 0.235835 0.244161 0.284563 0.262636 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O O N C C C C C C C C C C -0.011957 -0.035298 -0.237818 -0.246434 -0.190470 0.120167 -0.022177 0.163582 0.615261 0.285087 -0.314305 -0.145100 0.084317 0.039854 -0.104710 0.00000 1.18906181e+00 -2.08324814e+00 3.92592231e-01 1.84409572e+02 -1.77168916e+01 1.24572319e+02 1.00085575e+01 8.71447840e+00 9.61943283e+01 -7.0418 -3.5068 -0.0032 -0.0019 -0.0018 7.2964 27.1836 39.9749 43.1560 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 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