Gaussian 09 GINC-KIMIK2022 CBGUSER 000238512 EM64L-G09RevD.01 11-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 223.5941999999999 0 1 AuxInfo=1/0/N:9,10,11,12,16,15,5,13,6,14,8,7,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1/rA:25ClO1N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2s5s6;s3s5;s6;s6;s9;s10;s4s8;s1s11s12;s3;s4s15;s5;s5;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13605.inp" -scrdir="/scratch/" chk=000238512.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 000238512 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 0 2 2 0 0 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 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 R26 1 2 3 3 4 4 5 5 5 5 6 6 6 8 9 9 10 10 11 11 12 12 13 15 15 16 14 7 8 15 13 16 7 8 17 18 7 9 10 13 11 19 12 20 14 21 14 22 23 16 24 25 1.7242 1.2123 1.3602 1.3582 1.3521 1.3588 1.5254 1.4965 1.1158 1.1134 1.4894 1.4032 1.408 1.4217 1.3971 1.0951 1.395 1.0959 1.397 1.0903 1.3976 1.0902 1.099 1.4112 1.0957 1.0955 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 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 8 13 7 7 7 8 8 17 7 7 9 2 2 5 3 3 5 6 6 11 6 6 12 9 9 14 10 10 14 4 4 8 1 1 11 3 3 16 4 4 15 3 4 5 5 5 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 14 14 14 15 15 15 16 16 16 15 16 8 17 18 17 18 18 9 10 10 5 6 6 5 13 13 11 19 19 12 20 20 14 21 21 14 22 22 8 23 23 11 12 12 16 24 24 15 25 25 117.4726 117.4827 111.0691 108.7345 111.1302 109.5806 111.248 104.8603 122.7971 117.4027 119.7973 119.5788 121.9091 118.5053 117.7268 120.9169 121.354 120.2396 120.6915 119.0675 120.5401 119.1715 120.2881 118.7935 120.5503 120.6561 118.4657 120.7806 120.7534 121.4044 117.2582 121.3361 118.92 118.918 122.162 121.3537 116.6446 122.0017 121.3656 116.6808 121.9535 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 15 15 8 8 16 16 13 13 8 8 17 17 18 18 7 7 17 17 18 18 9 9 10 10 7 7 10 10 7 7 9 9 3 3 5 5 6 6 19 19 6 6 20 20 9 9 21 21 10 10 22 22 3 3 24 24 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 8 8 15 15 13 13 16 16 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 5 13 16 24 8 23 15 25 2 6 2 6 2 6 3 13 3 13 3 13 2 5 2 5 11 19 11 19 12 20 12 20 4 23 4 23 14 21 14 21 14 22 14 22 1 12 1 12 1 11 1 11 4 25 4 25 178.872 -0.5808 0.0573 -179.9293 -0.183 179.4191 -0.3447 179.7863 93.6217 -87.3063 -27.035 152.037 -141.9584 37.1135 114.0517 -66.498 -125.7925 53.6578 -10.3014 169.1488 -169.535 11.4158 9.8424 -169.2069 179.6689 0.1018 0.3059 -179.2612 -179.8964 -0.0768 -0.4995 179.32 0.67 -178.9159 -178.7628 1.6513 0.0497 -179.8702 179.6239 -0.296 0.3272 -179.8482 -179.4903 0.3342 179.8264 -0.2249 -0.2538 179.6949 179.9853 0.0366 0.1606 -179.7881 0.4243 -179.7136 -179.5898 0.2723 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-06 133 150 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6254 LenP2D= 21016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.88D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00448 0.01144 0.01518 0.01800 0.01907 0.01985 0.02014 0.02029 0.02067 0.02105 0.02115 0.02125 0.02128 0.02136 0.02146 0.02162 0.02288 0.03343 0.03971 0.05626 0.06092 0.09891 0.13249 0.15823 0.15956 0.15997 0.16000 0.16004 0.16023 0.16324 0.19948 0.21990 0.22306 0.22817 0.23354 0.23471 0.24243 0.24744 0.24998 0.25046 0.25508 0.28090 0.28665 0.29984 0.32032 0.32221 0.33532 0.33821 0.34151 0.34169 0.34195 0.34313 0.34640 0.34783 0.34902 0.39845 0.41368 0.41840 0.43750 0.45084 0.46119 0.46928 0.48831 0.49987 0.51883 0.53463 0.55960 0.88117 RFO step: Lambda=-1.40416509D-07. 1 2 3 0.00253053 0.00000458 0.00000000 0.00000150 0.00000024 0.00000024 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 R26 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 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 3.43781 2.39122 2.59023 2.58009 2.57836 2.58439 2.92369 2.87148 2.08433 2.08262 2.82924 2.68769 2.68984 2.68868 2.66605 2.06972 2.65799 2.06888 2.66270 2.06646 2.66813 2.06657 2.06910 2.67294 2.06886 2.06830 2.04259 2.03142 1.96293 1.85144 1.93724 1.91404 1.89372 1.90358 2.14007 2.06089 2.08223 2.07918 2.11862 2.08538 2.05802 2.10609 2.11908 2.10089 2.10303 2.07871 2.10928 2.06624 2.10767 2.07447 2.10796 2.10075 2.06799 2.11364 2.10156 2.13606 2.03736 2.10976 2.07602 2.07573 2.13144 2.12648 2.03793 2.11877 2.12371 2.03799 2.12148 3.13754 -0.00440 0.00631 -3.13653 0.00377 -3.14021 -0.00187 3.14136 1.71606 -1.42815 -0.37629 2.76269 -2.44180 0.69717 1.78613 -1.35511 -2.44138 0.70056 -0.36375 2.77819 -3.03813 0.10615 0.10171 -3.03720 -3.13782 0.04014 0.00555 -3.09968 3.13184 -0.00728 -0.01145 3.13262 -0.00065 -3.13976 3.14058 0.00147 0.00502 -3.13506 3.11075 -0.02933 0.00650 -3.13465 -3.13763 0.00441 3.13320 -0.01023 -0.00989 3.12986 -3.13895 0.00448 0.00220 -3.13755 -0.00328 3.13659 3.13962 -0.00369 0.00001 0.00008 0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00008 -0.00004 -0.00004 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00006 -0.00001 -0.00006 -0.00001 0.00001 -0.00006 0.00000 0.00000 -0.00002 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00005 -0.00005 0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 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 0.00003 -0.00003 0.00000 0.00010 0.00013 0.00004 0.00009 0.00008 0.00013 0.00013 0.00003 -0.00001 -0.00007 0.00005 0.00003 -0.00002 -0.00004 -0.00007 -0.00002 -0.00006 -0.00002 -0.00001 0.00005 -0.00001 0.00005 0.00000 -0.00010 0.00000 0.00000 0.00007 0.00002 -0.00002 -0.00017 -0.00028 -0.00004 0.00006 0.00047 0.00015 -0.00008 -0.00007 0.00001 -0.00004 0.00003 -0.00002 -0.00003 0.00006 -0.00003 0.00012 -0.00009 0.00004 0.00006 -0.00009 0.00015 -0.00005 -0.00010 0.00009 0.00000 -0.00009 -0.00001 0.00012 -0.00011 0.00009 0.00008 -0.00018 -0.00003 0.00012 -0.00009 -0.00001 0.00011 -0.00010 0.00004 0.00032 -0.00020 0.00034 0.00020 -0.00023 -0.00007 -0.00029 -0.00124 -0.00117 -0.00107 -0.00100 -0.00138 -0.00131 0.00031 0.00003 0.00006 -0.00022 0.00063 0.00035 0.00133 0.00125 0.00116 0.00109 -0.00005 -0.00025 0.00012 -0.00008 0.00014 0.00002 -0.00002 -0.00014 -0.00033 0.00011 -0.00005 0.00040 -0.00013 -0.00001 0.00007 0.00019 -0.00007 0.00012 0.00006 0.00024 0.00006 0.00004 -0.00006 -0.00008 0.00004 0.00006 -0.00014 -0.00012 0.00008 0.00031 -0.00049 -0.00026 -0.00010 0.00001 -0.00004 -0.00002 -0.00010 -0.00002 0.00001 -0.00004 -0.00003 -0.00001 -0.00028 -0.00011 -0.00006 0.00001 0.00000 0.00005 0.00003 0.00000 -0.00008 -0.00004 -0.00008 -0.00006 0.00001 -0.00003 0.00000 0.00000 -0.00019 -0.00016 -0.00036 -0.00001 0.00008 -0.00004 0.00006 0.00028 -0.00015 0.00012 0.00002 -0.00009 0.00007 0.00002 -0.00019 0.00010 0.00009 0.00001 -0.00010 0.00008 0.00000 0.00004 -0.00004 -0.00006 0.00003 0.00003 -0.00008 0.00003 0.00005 0.00007 -0.00010 0.00002 -0.00007 -0.00003 0.00010 0.00008 -0.00009 0.00001 0.00009 -0.00017 0.00008 0.00057 -0.00026 0.00021 0.00024 -0.00019 -0.00051 0.00013 -0.00023 -0.00240 -0.00242 -0.00214 -0.00216 -0.00252 -0.00254 -0.00150 -0.00067 -0.00177 -0.00093 -0.00141 -0.00057 0.00201 0.00203 0.00182 0.00184 -0.00061 -0.00042 -0.00041 -0.00022 0.00018 0.00016 -0.00001 -0.00003 0.00026 0.00060 -0.00060 -0.00026 0.00046 0.00031 0.00027 0.00013 0.00036 0.00011 0.00038 0.00013 -0.00012 -0.00009 0.00002 0.00005 -0.00028 -0.00031 -0.00004 -0.00006 -0.00015 0.00023 -0.00019 0.00020 0.00000 0.00014 0.00000 0.00007 -0.00003 0.00010 0.00013 -0.00001 -0.00004 -0.00009 -0.00023 -0.00007 -0.00008 -0.00003 -0.00007 0.00003 -0.00003 -0.00002 -0.00009 0.00001 -0.00009 -0.00001 0.00001 -0.00013 0.00000 0.00000 -0.00012 -0.00013 -0.00038 -0.00018 -0.00020 -0.00008 0.00012 0.00075 0.00000 0.00005 -0.00005 -0.00008 0.00003 0.00005 -0.00022 0.00007 0.00015 -0.00002 0.00003 -0.00001 0.00004 0.00009 -0.00013 0.00009 -0.00002 -0.00007 0.00001 0.00003 -0.00004 0.00006 0.00002 -0.00009 0.00003 0.00005 -0.00008 0.00004 0.00003 -0.00008 0.00008 -0.00006 -0.00002 0.00061 0.00006 0.00001 0.00058 0.00001 -0.00074 0.00006 -0.00052 -0.00365 -0.00360 -0.00322 -0.00317 -0.00390 -0.00384 -0.00119 -0.00064 -0.00171 -0.00115 -0.00078 -0.00022 0.00334 0.00329 0.00298 0.00293 -0.00066 -0.00067 -0.00029 -0.00030 0.00032 0.00018 -0.00003 -0.00017 -0.00007 0.00071 -0.00064 0.00014 0.00033 0.00031 0.00034 0.00032 0.00029 0.00023 0.00044 0.00037 -0.00007 -0.00005 -0.00004 -0.00003 -0.00025 -0.00026 -0.00018 -0.00019 -0.00007 0.00054 -0.00067 -0.00006 3.43781 2.39135 2.59023 2.58016 2.57834 2.58449 2.92383 2.87147 2.08430 2.08253 2.82901 2.68762 2.68976 2.68866 2.66598 2.06975 2.65796 2.06886 2.66262 2.06647 2.66805 2.06656 2.06911 2.67282 2.06886 2.06831 2.04248 2.03129 1.96256 1.85126 1.93705 1.91396 1.89384 1.90433 2.14007 2.06093 2.08218 2.07910 2.11865 2.08543 2.05780 2.10615 2.11923 2.10087 2.10305 2.07870 2.10932 2.06633 2.10753 2.07456 2.10794 2.10068 2.06800 2.11367 2.10151 2.13613 2.03738 2.10968 2.07604 2.07578 2.13136 2.12653 2.03797 2.11869 2.12379 2.03793 2.12146 3.13815 -0.00434 0.00632 -3.13595 0.00377 -3.14096 -0.00181 3.14083 1.71241 -1.43175 -0.37950 2.75952 -2.44570 0.69333 1.78494 -1.35575 -2.44309 0.69940 -0.36453 2.77797 -3.03479 0.10944 0.10469 -3.03427 -3.13848 0.03947 0.00526 -3.09998 3.13216 -0.00710 -0.01148 3.13245 -0.00072 -3.13905 3.13994 0.00161 0.00535 -3.13475 3.11109 -0.02902 0.00679 -3.13443 -3.13719 0.00478 3.13314 -0.01028 -0.00993 3.12983 -3.13919 0.00423 0.00203 -3.13774 -0.00336 3.13714 3.13894 -0.00375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000022 0.009713 0.002531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.454920e-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 R26 1 2 3 3 4 4 5 5 5 5 6 6 6 8 9 9 10 10 11 11 12 12 13 15 15 16 14 7 8 15 13 16 7 8 17 18 7 9 10 13 11 19 12 20 14 21 14 22 23 16 24 25 1.8192 1.2654 1.3707 1.3653 1.3644 1.3676 1.5472 1.5195 1.103 1.1021 1.4972 1.4223 1.4234 1.4228 1.4108 1.0952 1.4065 1.0948 1.409 1.0935 1.4119 1.0936 1.0949 1.4145 1.0948 1.0945 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 8 13 7 7 7 8 8 17 7 7 9 2 2 5 3 3 5 6 6 11 6 6 12 9 9 14 10 10 14 4 4 8 1 1 11 3 3 16 4 4 15 3 4 5 5 5 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 14 14 14 15 15 15 16 16 16 15 16 8 17 18 17 18 18 9 10 10 5 6 6 5 13 13 11 19 19 12 20 20 14 21 21 14 22 22 8 23 23 11 12 12 16 24 24 15 25 25 117.032 116.3918 112.4679 106.0799 110.9959 109.6665 108.502 109.0672 122.6168 118.0802 119.3028 119.1284 121.3879 119.4836 117.9156 120.6698 121.4146 120.372 120.4946 119.1011 120.8526 118.3867 120.7605 118.8584 120.7773 120.3642 118.4871 121.1026 120.4103 122.3874 116.7319 120.8805 118.9469 118.9303 122.1227 121.8384 116.7649 121.3967 121.6795 116.7685 121.552 -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 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 15 15 8 8 16 16 13 13 8 8 17 17 18 18 7 7 17 17 18 18 9 9 10 10 7 7 10 10 7 7 9 9 3 3 5 5 6 6 19 19 6 6 20 20 9 9 21 21 10 10 22 22 3 3 24 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 8 8 15 15 13 13 16 16 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 5 13 16 24 8 23 15 25 2 6 2 6 2 6 3 13 3 13 3 13 2 5 2 5 11 19 11 19 12 20 12 20 4 23 4 23 14 21 14 21 14 22 14 22 1 12 1 12 1 11 1 11 4 25 4 179.7675 -0.2523 0.3618 -179.7099 0.2157 -179.9209 -0.1074 179.9864 98.3231 -81.827 -21.5597 158.2903 -139.9049 39.945 102.3378 -77.6423 -139.881 40.1389 -20.8412 159.1787 -174.0717 6.0818 5.8276 -174.0188 -179.784 2.2998 0.3178 -177.5984 179.4412 -0.4171 -0.6559 179.4857 -0.0374 -179.8952 179.9421 0.0843 0.2878 -179.6257 178.2329 -1.6806 0.3723 -179.6023 -179.7728 0.2527 179.5194 -0.5859 -0.5668 179.3279 -179.8485 0.2568 0.1263 -179.7684 -0.1881 179.7136 179.8869 -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 0 223.5941999999999 AuxInfo=1/0/N:9,10,11,12,16,15,5,13,6,14,8,7,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1/rA:25ClO1N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2s5s6;s3s5;s6;s6;s9;s10;s4s8;s1s11s12;s3;s4s15;s5;s5;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.675574 0.000000 7.248763 4.399762 0.000000 8.930961 4.661023 2.825199 0.000000 6.891111 2.371188 2.446161 3.788471 0.000000 4.500857 2.365805 3.882214 5.236057 2.591135 0.000000 5.988974 1.212342 3.470319 4.393181 1.525448 1.489422 0.000000 7.351332 3.214536 1.360198 2.419262 1.496490 3.344815 2.491544 0.000000 3.987978 3.631991 3.464982 5.404390 2.992292 1.403158 2.539937 3.451572 0.000000 3.983926 2.793783 5.241953 6.291715 3.855135 1.407957 2.476089 4.635168 2.432008 0.000000 2.693368 4.789074 4.608779 6.562156 4.386039 2.428011 3.812503 4.778168 1.397090 2.806464 0.000000 2.693798 4.186453 6.067904 7.316198 5.018358 2.434042 3.771282 5.698348 2.814170 1.395026 2.446096 0.000000 8.226628 3.398700 2.420461 1.352100 2.544577 4.170964 3.142634 1.421727 4.533390 5.250823 5.811696 6.391733 0.000000 1.724217 4.984213 5.780187 7.410527 5.204505 2.776645 4.264895 5.730768 2.404916 2.399539 1.397007 1.397559 6.604906 0.000000 8.024750 5.409045 1.358208 2.415383 3.687464 4.983314 4.604457 2.323661 4.517826 6.263896 5.503042 7.017370 2.717316 6.667794 0.000000 8.834229 5.518348 2.414740 1.358788 4.216340 5.569623 4.983683 2.719996 5.387385 6.731636 6.419791 7.591384 2.317360 7.432462 1.411237 0.000000 7.849066 2.530822 3.209618 4.089539 1.115778 3.464804 2.159930 2.145605 4.035398 4.570027 5.414145 5.825510 2.807048 6.150269 4.345481 4.699368 0.000000 6.619866 3.208077 2.546204 4.577708 1.113384 2.753326 2.188865 2.164894 2.751119 4.071525 4.054869 5.050038 3.463212 5.016439 3.898206 4.735309 1.766859 0.000000 4.846818 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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|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 -100.72019 -18.76839 -14.03075 -14.02805 -10.00203 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0.000000 7.909867 6.414257 2.099749 3.421881 4.576225 5.489592 5.427114 3.315120 4.742653 6.720123 5.459397 7.254879 3.811771 6.684938 1.094793 2.193793 5.345226 4.555398 3.873212 7.423994 5.317634 8.278953 4.906692 0.000000 9.545859 6.695912 3.421850 2.101562 5.348505 6.564240 6.108055 3.829026 6.305132 7.655601 7.197636 8.414912 3.305099 8.190980 2.195178 1.094499 5.808379 5.798945 5.641656 8.073454 7.320193 9.334827 4.189683 2.557528 0.000000 0.9170628 0.2283659 0.1967310 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6242 LenP2D= 20921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.65D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1106.27552532345 -1106.22439541132 0.051129912132 -1106.39115453752 -0.166759126198 -1106.46140322297 -0.070248685450 -1106.49748514162 -0.036081918654 -1106.50081122951 -0.003326087889 -1106.50142248695 -0.000611257433 -1106.50148404457 -0.000061557628 -1106.50149923579 -0.000015191216 -1106.50152176535 -0.000022529561 -1106.50152136537 0.000000399984 -1106.50152223408 -0.000000868717 -1106.50152240338 -0.000000169293 -1106.50152245869 -0.000000055313 -1106.50152246160 -0.000000002910 -1106.50152246171 -0.000000000111 -1106.50152246175 -0.000000000044 -1106.50152246175 0.000000000000 -1106.50152246 18 1.102837385812e+03 -4.732223706776e+03 1.455998328222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04484671e-02 8.11099438e-01 4.74314496e-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 25 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.035441105 0.002898016 0.026796950 -0.003985785 -0.061123070 -0.049704675 0.004289905 0.006460688 0.003231047 -0.007733022 -0.009610901 0.000223948 0.000262629 0.020656244 -0.014422620 -0.005429222 -0.003277578 -0.005699738 0.005766340 0.050941422 0.036138588 -0.004625822 -0.000454353 -0.000216335 -0.007846963 0.010470904 0.003764559 0.003091880 -0.008852770 -0.006409934 -0.004092547 0.005472170 0.004049649 0.001837060 -0.006617830 -0.006069163 0.004387159 0.000281917 -0.005220616 -0.016403171 -0.000411586 -0.011355625 -0.002992659 0.000851108 0.005086058 -0.002696330 0.002280851 0.005749823 0.003675470 -0.006136208 0.004945047 -0.004195234 -0.006643324 0.004702169 -0.000534122 -0.000412459 0.000210157 -0.001132766 0.000891791 0.000291830 0.000802937 0.001204164 0.001995086 0.002419634 -0.000943637 0.000242387 -0.000173453 0.002199498 0.001786531 -0.000606737 -0.000786254 -0.000098605 0.000473714 0.000661195 -0.000016519 0.061123070 0.013790473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1106.51244049348 -1106.51250045778 -0.000059964297 -1106.51250103280 -0.000000575025 -1106.51250126519 -0.000000232388 -1106.51250155321 -0.000000288016 -1106.51250156356 -0.000000010353 -1106.51250156387 -0.000000000311 -1106.51250156405 -0.000000000182 -1106.51250156402 0.000000000038 -1106.51250156 9 1.102142069704e+03 -4.705827393193e+03 1.443232692395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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 -100.717265 -18.769826 -14.036094 -14.033463 -10.007575 -9.987827 -9.979620 -9.965968 -9.962457 -9.961693 -9.938980 -9.936773 -9.936608 -9.934773 -9.933586 -9.927948 -9.196274 -7.021993 -7.008484 -7.007820 -0.965471 -0.922477 -0.852942 -0.826651 -0.779868 -0.750911 -0.707968 -0.702644 -0.677325 -0.616534 -0.601497 -0.579475 -0.572409 -0.519638 -0.492501 -0.479769 -0.465285 -0.447520 -0.444453 -0.428205 -0.415384 -0.413344 -0.404312 -0.396231 -0.377395 -0.376573 -0.365111 -0.362136 -0.343378 -0.338768 -0.330472 -0.311287 -0.299174 -0.281718 -0.268363 -0.264337 -0.255404 -0.238649 -0.218293 -0.213594 -0.115631 -0.100678 -0.078199 -0.064559 -0.026307 -0.024125 0.044026 0.079989 0.090766 0.097697 0.101123 0.109974 0.120583 0.129358 0.132981 0.136238 0.140797 0.151386 0.157472 0.159136 0.170068 0.190204 0.198464 0.205959 0.224216 0.234163 0.246840 0.249634 0.266281 0.269462 0.282021 0.288002 0.290453 0.300774 0.306306 0.315552 0.322208 0.331109 0.331631 0.339783 0.344733 0.353439 0.360202 0.362422 0.367988 0.381212 0.384681 0.390604 0.398466 0.404829 0.411008 0.417825 0.426784 0.437829 0.456012 0.468237 0.478195 0.491509 0.492505 0.498499 0.502830 0.529795 0.543053 0.577267 0.593415 0.598330 0.610472 0.620265 0.636108 0.646672 0.663163 0.676197 0.695210 0.698946 0.715303 0.738668 0.747409 0.774306 0.787878 0.812315 0.831937 0.843150 0.862441 0.873514 0.895279 0.914421 0.952795 0.962683 0.964822 0.988096 1.027270 1.053730 1.077834 1.088990 1.119122 1.131420 1.183784 1.200706 1.221689 1.286432 1.324125 1.362861 1.364771 1.462697 1.525152 1.667235 5.860777 5.893481 5.895846 8.792782 22.249562 22.354473 22.408866 22.480162 22.545841 22.552019 22.585762 22.600405 22.633487 22.655004 22.683867 22.755924 31.447825 31.524487 41.528845 217.694436 137.016876 29.116985 22.045974 22.046609 15.956246 15.956578 15.955752 15.955390 15.955482 15.954294 15.953619 15.954456 15.954508 15.953989 15.954441 15.954111 21.398091 20.479092 20.497351 20.497775 2.616134 1.793883 2.104707 1.897628 2.229842 1.651518 1.665015 1.908508 1.748090 1.687315 1.794380 1.608969 1.638626 1.352926 1.459752 1.280320 1.479032 1.351028 1.509221 1.470939 1.354013 1.371614 1.215228 1.409742 1.326600 1.644316 1.330123 1.578022 1.727296 1.655528 1.500257 1.538484 1.878773 2.377529 1.322748 1.896884 1.175972 1.775329 2.270612 1.916514 1.830774 1.838184 1.542509 1.403233 2.482385 2.023753 1.982910 1.660836 1.394161 1.484849 1.312605 1.306341 1.305472 1.407934 1.438380 1.337681 1.521203 1.415682 1.249113 1.419215 1.257661 1.117842 1.179744 1.458645 1.529288 1.300133 1.484904 1.337407 1.297777 1.490858 1.508436 1.350451 1.594699 2.107985 1.523330 1.841831 1.912456 1.480905 1.810105 1.766165 1.734777 1.994996 1.866145 1.755447 1.687832 1.921500 2.034787 1.881994 2.160677 1.732286 2.229805 2.286196 2.297851 2.119880 2.163107 1.862857 1.957272 2.270993 1.760040 2.620941 2.786160 2.717038 2.464771 2.442228 2.872651 2.460758 2.601489 2.534645 2.202537 2.444109 2.272416 3.126499 2.290112 2.482266 2.332207 2.746080 2.562295 2.594062 2.534508 2.569788 2.672318 2.398917 2.620263 2.589715 2.695061 2.873280 3.032953 2.852065 2.754152 3.045776 2.868771 2.965379 3.248063 3.095216 2.958147 2.723145 2.671870 2.921290 3.041983 2.748791 2.858960 3.372755 2.891781 3.029151 3.901049 5.125697 16.518682 16.514172 16.580632 34.860077 57.411632 57.405671 57.409789 57.410059 57.407039 57.402542 57.391538 57.402103 57.380880 57.394106 57.397244 57.382192 80.071513 80.067229 105.844214 561.919652 1.102142069704D+03 PT1700.900S 2018-01-11T11:17:34.000+01:00 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 25 Cl O N N C C C C C C C C C C C C H H H H H H H H H 0.006123 -0.173467 -0.026312 0.027985 -0.654310 0.316649 0.121714 0.242996 -0.341039 -0.349894 -0.235688 -0.219177 -0.388082 -0.144593 -0.299193 -0.257205 0.258851 0.257112 0.287862 0.280154 0.261014 0.262311 0.273827 0.244128 0.248235 0.00000 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153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S 0.74384 1.22401 0.97467 1.01028 1.08978 0.92805 1.79011 1.80281 1.79452 0.22831 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0.90803 0.15483 0.19568 0.17841 1.17455 0.81395 0.75637 0.64104 0.80699 0.89270 0.82018 0.02371 0.09924 0.07062 1.17444 0.81422 0.77589 0.46350 0.82575 0.85952 0.89783 0.13919 0.18207 0.15618 1.17443 0.81425 0.77449 0.46271 0.87802 0.83038 0.87539 0.18704 0.16017 0.09372 0.50570 0.23755 0.50699 0.23919 0.50850 0.19972 0.50860 0.20852 0.51088 0.22846 0.51069 0.22716 0.51283 0.21790 0.51388 0.24163 0.51331 0.23710 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 25 Cl O N N C C C C C C C C C C C C H H H H H H H H H -0.038983 -0.209361 -0.036932 0.018823 -0.637553 0.308515 0.129259 0.249738 -0.335620 -0.340733 -0.231653 -0.218549 -0.389817 -0.099348 -0.288571 -0.250614 0.256747 0.253817 0.291788 0.282880 0.260658 0.262153 0.269272 0.244491 0.249592 0.00000 -2.06996579e-01 8.30511905e-01 5.27849833e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5261 2.1110 1.3417 2.5560 -102.8145 -101.1644 -98.8972 -7.8321 -7.0946 -1.2463 -1.8558 -0.2057 2.0615 -7.8321 -7.0946 -1.2463 -98.1390 -10.2163 -25.0510 -14.7561 -1.8486 -14.7470 -66.5661 16.2619 -11.2973 3.0388 -5507.9777 -478.6890 -1280.5231 -167.0736 -544.5891 5.6538 -133.1311 -387.8940 -153.4126 -973.2955 -1016.8699 -285.3627 -12.8474 -116.5883 7.9506 0 -1106.5125016 9.006E-9 4.425E-5 -1.3797361,-0.1529578,1.5326939,-5.8229672,-5.2746456,-0.9265944 C01 [X(C12H9Cl1N2O1)] -0.2069966 0.8305119 0.5278498 @ 0.000004938 0.000000630 0.000001293 -0.000030814 -0.000080595 -0.000031148 0.000042173 0.000048115 -0.000037965 -0.000004150 -0.000037431 -0.000029940 0.000022577 0.000114714 -0.000083873 -0.000011623 -0.000012907 -0.000060066 0.000052981 0.000076752 0.000154318 -0.000058921 -0.000094895 -0.000023087 0.000013505 -0.000052738 0.000000686 -0.000030716 0.000052302 0.000007000 0.000030863 -0.000025510 -0.000015385 0.000015719 0.000010895 0.000031901 -0.000043240 0.000083870 0.000003615 -0.000067309 -0.000010070 -0.000059041 -0.000019160 -0.000089287 0.000043439 0.000085765 0.000049845 0.000063790 -0.000003455 -0.000043112 0.000010257 0.000014340 -0.000029532 0.000038102 0.000007835 0.000015964 -0.000010155 0.000002503 -0.000010002 0.000011378 0.000003321 -0.000006774 -0.000005980 -0.000006555 0.000011375 -0.000002632 0.000023636 -0.000024987 0.000012681 -0.000021781 0.000025426 -0.000010644 -0.000022433 0.000027953 -0.000008545 223.5941999999999 AuxInfo=1/0/N:9,10,11,12,16,15,5,13,6,14,8,7,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1/rA:25ClO1N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2s5s6;s3s5;s6;s6;s9;s10;s4s8;s1s11s12;s3;s4s15;s5;s5;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000238512 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H9ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.5941999999999 0 1 AuxInfo=1/0/N:9,10,11,12,16,15,5,13,6,14,8,7,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1/rA:25ClO1N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2s5s6;s3s5;s6;s6;s9;s10;s4s8;s1s11s12;s3;s4s15;s5;s5;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14213.inp" -scrdir="/scratch/" chk=000238512-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 000238512 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 0 2 2 0 0 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 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| 0.000183 0.000066 0.021154 0.008050 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.058373e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1053.9401698094 186 432 186 60 60 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 25 25 25 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 0 223.5941999999999 AuxInfo=1/0/N:9,10,11,12,16,15,5,13,6,14,8,7,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1/rA:25ClO1N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2s5s6;s3s5;s6;s6;s9;s10;s4s8;s1s11s12;s3;s4s15;s5;s5;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.840213 0.000000 7.143426 4.454464 0.000000 9.108302 4.895581 2.852927 0.000000 7.052623 2.429151 2.477490 3.830692 0.000000 4.629207 2.411658 3.763303 5.351130 2.629691 0.000000 6.125380 1.265377 3.439099 4.538113 1.547151 1.497168 0.000000 7.456147 3.342354 1.370692 2.442457 1.519523 3.369955 2.549415 0.000000 4.101037 3.703945 3.314676 5.501470 3.031916 1.422265 2.561228 3.466178 0.000000 4.096134 2.834148 5.112389 6.416879 3.915643 1.423400 2.504757 4.668586 2.455717 0.000000 2.788588 4.868295 4.435807 6.652704 4.441483 2.458111 3.847148 4.791582 1.410814 2.832349 0.000000 2.790716 4.240145 5.909617 7.433404 5.088141 2.461279 3.809490 5.727122 2.841037 1.406545 2.468728 0.000000 8.456637 3.645985 2.427486 1.364410 2.566520 4.312986 3.303254 1.422790 4.650441 5.417015 5.933473 6.555754 0.000000 1.819209 5.056832 5.605342 7.514435 5.272841 2.810013 4.306320 5.752279 2.427899 2.422043 1.409041 1.411916 6.751885 0.000000 7.883874 5.492805 1.365324 2.429569 3.721817 4.883578 4.599633 2.333237 4.389943 6.135174 5.327449 6.846957 2.716981 6.478333 0.000000 8.830314 5.677000 2.429469 1.367599 4.254018 5.570346 5.051054 2.734529 5.369422 6.715608 6.369044 7.547081 2.321813 7.374322 1.414460 0.000000 8.007090 2.501992 3.298947 4.076608 1.102983 3.477636 2.134375 2.157226 4.066506 4.605661 5.466199 5.878434 2.748453 6.210221 4.423852 4.736252 0.000000 6.807944 3.250178 2.549157 4.565407 1.102075 2.806696 2.197751 2.141580 2.797095 4.158174 4.127456 5.151360 3.428619 5.111958 3.899294 4.725427 1.795923 0.000000 4.954865 4.056620 2.450213 4.978467 2.670939 2.191660 2.803417 2.878388 1.095247 3.453447 2.166328 3.935862 4.199146 3.417985 3.575972 4.701189 3.743609 2.241237 0.000000 4.970402 2.478269 5.717454 6.629795 4.210391 2.169423 2.672688 5.039553 3.438689 1.094803 3.926903 2.179936 5.575481 3.424782 6.725768 7.129248 4.682122 4.636201 4.347809 0.000000 2.915353 5.841588 4.646975 7.061617 5.084287 3.453606 4.740263 5.275320 2.182899 3.925749 1.093522 3.454631 6.472457 2.176910 5.405008 6.574480 6.138628 4.623306 2.503263 5.020354 0.000000 2.918597 4.903811 6.962865 8.324344 6.058742 3.457760 4.686600 6.722166 3.934521 2.182533 3.454579 1.093584 7.457944 2.180044 7.864367 8.494887 6.776326 6.172857 5.029274 2.531406 4.349791 0.000000 8.914911 3.266813 3.419393 2.098678 2.799640 4.546407 3.311101 2.195976 5.172850 5.494118 6.491610 6.752161 1.094922 7.157729 3.811903 3.305817 2.624774 3.813827 4.875102 5.437665 7.154498 7.569642 0.000000 7.909867 6.414257 2.099748 3.421881 4.576224 5.489592 5.427114 3.315119 4.742652 6.720123 5.459397 7.254879 3.811770 6.684938 1.094793 2.193793 5.345226 4.555397 3.873212 7.423993 5.317633 8.278953 4.906692 0.000000 9.545859 6.695911 3.421850 2.101561 5.348505 6.564240 6.108055 3.829025 6.305132 7.655601 7.197636 8.414911 3.305098 8.190980 2.195178 1.094498 5.808378 5.798945 5.641656 8.073454 7.320193 9.334828 4.189682 2.557528 0.000000 C12H9ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.5941999999999 AuxInfo=1/0/N:9,10,11,12,16,15,5,13,6,14,8,7,1,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1/rA:25ClO1N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2s5s6;s3s5;s6;s6;s9;s10;s4s8;s1s11s12;s3;s4s15;s5;s5;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9170629 0.2283659 0.1967310 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= 7021 NPrTT= 35873 LenC2= 6242 LenP2D= 20921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.65D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1106.29759808688 -1105.67753022770 0.620067859177 -1106.23265969077 -0.555129463068 -1106.47350222949 -0.240842538725 -1106.49156341513 -0.018061185635 -1106.51088023546 -0.019316820332 -1106.51212369823 -0.001243462772 -1106.51246056154 -0.000336863303 -1106.51252536790 -0.000064806362 -1106.51253299876 -0.000007630858 -1106.51253417346 -0.000001174702 -1106.51253384645 0.000000327008 -1106.51253446340 -0.000000616955 -1106.51253452584 -0.000000062431 -1106.51253456123 -0.000000035392 -1106.51253456380 -0.000000002569 -1106.51253456384 -0.000000000038 -1106.51253456385 -0.000000000016 -1106.51253456385 0.000000000000 -1106.51253456 19 1.102141783889e+03 -4.705826904086e+03 1.443232415825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509244. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.69D-15 1.28D-09 XBig12= 4.39D+02 1.32D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.69D-15 1.28D-09 XBig12= 1.05D+02 1.84D+00. 75 vectors produced by pass 2 Test12= 9.69D-15 1.28D-09 XBig12= 6.96D-01 1.29D-01. 75 vectors produced by pass 3 Test12= 9.69D-15 1.28D-09 XBig12= 8.50D-04 4.67D-03. 65 vectors produced by pass 4 Test12= 9.69D-15 1.28D-09 XBig12= 1.46D-07 2.79D-05. 14 vectors produced by pass 5 Test12= 9.69D-15 1.28D-09 XBig12= 2.30D-11 4.98D-07. 3 vectors produced by pass 6 Test12= 9.69D-15 1.28D-09 XBig12= 5.21D-15 9.34D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 382 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.042 -11.764 162.564 2.472 -11.253 91.687 357.380 -53.700 372.111 14.093 -48.494 179.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1321.400S 2018-01-11T11:23:21.000+01:00 -100.71727 -18.76982 -14.03611 -14.03346 -10.00757 -9.98784 -9.97961 -9.96597 -9.96245 -9.96169 -9.93899 -9.93678 -9.93663 -9.93479 -9.93360 -9.92795 -9.19628 -7.02200 -7.00849 -7.00783 -0.96547 -0.92247 -0.85294 -0.82667 -0.77988 -0.75091 -0.70797 -0.70264 -0.67732 -0.61653 -0.60150 -0.57948 -0.57241 -0.51965 -0.49250 -0.47976 -0.46529 -0.44752 -0.44446 -0.42821 -0.41538 -0.41334 -0.40431 -0.39624 -0.37740 -0.37657 -0.36512 -0.36214 -0.34338 -0.33877 -0.33048 -0.31129 -0.29918 -0.28172 -0.26835 -0.26434 -0.25541 -0.23865 -0.21829 -0.21360 -0.11563 -0.10068 -0.07820 -0.06456 -0.02632 -0.02413 0.04403 0.07998 0.09074 0.09767 0.10112 0.10997 0.12058 0.12937 0.13298 0.13623 0.14080 0.15138 0.15746 0.15914 0.17004 0.19019 0.19845 0.20596 0.22421 0.23415 0.24681 0.24961 0.26625 0.26945 0.28201 0.28801 0.29045 0.30077 0.30629 0.31553 0.32222 0.33109 0.33159 0.33973 0.34474 0.35342 0.36019 0.36242 0.36796 0.38120 0.38464 0.39058 0.39841 0.40481 0.41102 0.41782 0.42677 0.43783 0.45602 0.46824 0.47819 0.49153 0.49244 0.49848 0.50284 0.52979 0.54304 0.57727 0.59342 0.59833 0.61045 0.62025 0.63613 0.64670 0.66313 0.67620 0.69521 0.69893 0.71530 0.73868 0.74743 0.77432 0.78788 0.81231 0.83195 0.84318 0.86245 0.87353 0.89527 0.91443 0.95280 0.96268 0.96483 0.98807 1.02725 1.05371 1.07783 1.08899 1.11909 1.13141 1.18378 1.20068 1.22169 1.28641 1.32412 1.36282 1.36477 1.46269 1.52511 1.66723 5.86079 5.89346 5.89584 8.79277 22.24955 22.35447 22.40887 22.48016 22.54582 22.55201 22.58576 22.60040 22.63348 22.65500 22.68385 22.75591 31.44782 31.52448 41.52885 217.69443 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 25 Cl O N N C C C C C C C C C C C C H H H H H H H H H -0.038965 -0.209345 -0.036877 0.018876 -0.637641 0.308541 0.129345 0.249722 -0.335859 -0.340691 -0.231615 -0.218423 -0.389745 -0.099448 -0.288575 -0.250631 0.256757 0.253813 0.291800 0.282867 0.260674 0.262121 0.269236 0.244453 0.249608 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 16 Cl O N N C C C C C C C C C C C C -0.038965 -0.209345 -0.036877 0.018876 -0.127070 0.308541 0.129345 0.249722 -0.044059 -0.057824 0.029059 0.043699 -0.120509 -0.099448 -0.044122 -0.001022 0.00000 -1.09636669e-01 -8.09114282e-01 5.86977686e-01 2.09041588e+02 -1.17638571e+01 1.62563983e+02 2.47194182e+00 -1.12532192e+01 9.16868697e+01 -6.0390 -3.6222 -0.0017 0.0013 0.0021 8.1394 21.5591 48.0686 54.7882 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1894 48.0604 54.7683 82.5790 91.7311 145.7352 188.2053 245.2037 271.5013 298.0107 342.6817 395.9781 408.9528 431.6620 455.0975 469.8234 521.2551 543.7540 601.8479 621.3103 627.0091 693.7919 735.6150 747.1992 777.6926 822.0684 839.3274 847.2991 874.2799 923.2394 940.9451 959.2318 974.9441 977.5881 990.6382 996.3962 1014.4857 1033.9686 1071.7560 1111.2088 1126.5226 1165.9181 1191.3767 1230.3077 1241.5719 1260.9051 1282.7459 1302.6299 1312.6877 1371.9372 1387.1669 1400.9278 1439.9909 1456.2082 1479.0542 1500.2583 1531.7596 1561.0188 1588.5429 1601.0986 3033.8547 3103.7255 3138.4600 3139.2050 3147.0332 3154.9603 3165.0615 3171.9127 3176.3863 8.3219 4.8714 4.8466 10.8791 6.2736 6.3544 5.1587 7.3887 6.6862 7.5307 3.3713 3.6357 2.9313 3.3979 5.1252 4.1811 6.4631 4.6879 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