Gaussian 09 GINC-KIMIK2075 CBGUSER 000229812 EM64L-G09RevD.01 5-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 229.57889999999986 0 1 AuxInfo=1/0/N:13,16,15,10,11,14,7,8,9,12,1,6,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:30ClOO1NN2NC3C3C3CC3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s4s7;s2s7;s5s8;s1s5s9;s11;s3s4;s2;s14;s10;s10;s4;s13;s13;s13;s6;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27413.inp" -scrdir="/scratch/" chk=000229812.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 000229812 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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 R27 R28 R29 R30 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 9 10 10 11 13 13 13 14 15 15 15 16 16 16 12 10 15 14 9 14 19 11 12 8 23 24 8 9 10 11 12 17 18 13 20 21 22 16 25 26 27 28 29 30 1.7261 1.4422 1.4458 1.2145 1.4357 1.4149 1.0247 1.3493 1.3495 1.4044 1.0242 1.0101 1.4201 1.4075 1.5084 1.4377 1.4162 1.1105 1.1044 1.4939 1.105 1.0999 1.0979 1.5016 1.0984 1.0937 1.0934 1.0981 1.1036 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 10 9 9 14 11 8 8 23 8 8 9 6 6 7 4 4 7 2 2 2 7 7 17 5 5 8 1 1 5 11 11 11 20 20 21 3 3 4 2 2 2 25 25 26 14 14 14 28 28 29 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 14 19 19 12 23 24 24 9 10 10 7 11 11 7 12 12 7 17 18 17 18 18 8 13 13 5 9 9 20 21 22 21 22 22 4 16 16 25 26 27 26 27 27 28 29 30 29 30 30 113.9943 123.297 114.5617 119.1791 118.723 115.795 116.3905 112.2003 118.5709 119.8852 121.5196 120.828 119.9832 118.9816 123.3802 118.531 118.0533 112.3036 101.7708 108.6558 110.8816 113.1161 109.4969 121.6577 116.5544 121.7861 116.6112 119.3855 124.0028 111.2105 111.4008 111.8359 106.6403 106.6195 108.8802 121.9012 124.265 113.7844 110.7086 102.8897 109.8543 111.4165 109.8059 111.9966 113.05 109.8576 112.0831 106.9671 107.8965 106.6613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 10 10 10 14 14 19 19 9 9 19 19 12 12 11 11 23 23 24 24 9 9 10 10 8 8 10 10 8 8 8 9 9 9 6 6 7 7 4 4 7 7 5 5 5 8 8 8 3 3 3 4 4 4 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 10 10 10 15 15 15 9 9 9 9 14 14 14 14 11 11 12 12 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 7 17 18 25 26 27 7 12 7 12 3 16 3 16 8 13 1 9 7 11 7 11 6 11 6 11 4 12 4 12 2 17 18 2 17 18 5 13 5 13 1 5 1 5 20 21 22 20 21 22 28 29 30 28 29 30 -69.3865 171.9924 56.5132 -50.3153 -169.4568 71.1271 -66.7323 115.48 132.9617 -44.826 12.803 -169.6502 172.2514 -10.2019 -0.9599 179.5277 -179.8134 0.4431 23.6118 -161.6716 158.7088 -26.5745 175.2371 0.4683 -2.9966 -177.7653 -178.7469 -0.9493 -0.5435 177.2542 -46.0847 67.0244 -169.5227 135.735 -111.1559 12.297 -174.3016 5.1853 0.5124 179.9992 -1.3027 178.4341 -179.2094 0.5273 1.5428 120.3598 -117.5364 -177.9689 -59.1519 62.9519 123.6305 4.233 -114.1589 -53.8493 -173.2468 68.3612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 180 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7542 LenP2D= 24764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.47D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 3 0.00239568 0.00000171 0.00000000 0.00000086 0.00000004 0.00000004 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 R27 R28 R29 R30 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 A44 A45 A46 A47 A48 A49 A50 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 3.51966 2.80012 2.78875 2.38905 2.70190 2.64904 1.93887 2.57048 2.50251 2.62156 1.94500 1.92023 2.72097 2.68661 2.88126 2.71184 2.68985 2.09202 2.07919 2.85448 2.07922 2.09558 2.09526 2.88598 2.08460 2.08191 2.09289 2.08743 2.07911 2.09011 1.98888 2.22424 1.98122 2.01610 2.09212 2.04797 2.10084 2.11035 2.06401 2.06534 2.14642 2.08989 2.10686 2.08567 2.17634 2.06593 2.03864 1.98979 1.79554 1.90844 1.90055 1.95114 1.91123 2.10050 2.06180 2.12071 2.03703 2.06254 2.18350 1.90471 1.95272 1.95054 1.88636 1.89072 1.87672 2.15391 2.14486 1.98439 1.93103 1.83648 1.94274 1.93666 1.89192 1.92528 1.96066 1.90159 1.91886 1.90582 1.88777 1.88775 -1.23931 2.98896 0.95893 -1.00368 -3.09657 1.10110 -0.95398 2.26261 2.57797 -0.48863 0.20455 -2.92953 2.94918 -0.18490 -0.03052 3.13126 3.13901 0.01399 0.25878 -2.92512 -3.11440 -0.01511 -3.13224 0.05114 0.13592 -2.96388 -3.13311 -0.06545 -0.12436 2.94330 -0.83576 1.15779 -3.01137 2.43877 -1.85087 0.26316 -3.10179 0.01892 -0.00240 3.11831 -0.01683 3.10797 -3.08935 0.03545 -0.05182 2.03489 -2.14260 3.11021 -1.08626 1.01943 2.44916 0.33507 -1.73088 -0.69990 -2.81398 1.40325 -0.00033 -0.00005 -0.00009 -0.00067 0.00011 -0.00042 0.00010 -0.00009 -0.00009 -0.00010 -0.00022 -0.00030 -0.00027 0.00048 -0.00018 -0.00017 -0.00019 0.00002 -0.00017 -0.00001 -0.00005 -0.00011 -0.00008 -0.00024 -0.00019 -0.00011 -0.00020 -0.00005 -0.00026 0.00002 0.00049 0.00057 -0.00026 -0.00033 -0.00004 -0.00001 0.00002 0.00001 0.00000 -0.00091 0.00090 -0.00028 0.00015 0.00014 0.00085 -0.00056 -0.00030 -0.00031 -0.00001 0.00020 -0.00005 0.00017 -0.00003 -0.00006 0.00009 -0.00004 -0.00007 -0.00018 0.00025 0.00000 -0.00005 0.00000 0.00004 0.00001 0.00001 0.00021 0.00008 -0.00030 0.00001 -0.00003 -0.00004 0.00003 -0.00001 0.00003 -0.00005 -0.00015 -0.00003 0.00017 0.00001 0.00006 -0.00011 0.00010 0.00005 -0.00002 -0.00005 -0.00006 -0.00030 -0.00021 -0.00015 -0.00006 -0.00001 0.00021 -0.00015 0.00007 -0.00002 -0.00002 0.00001 0.00000 -0.00005 -0.00002 0.00003 0.00007 0.00007 0.00003 0.00006 0.00002 0.00006 -0.00004 -0.00007 -0.00017 0.00021 0.00000 0.00004 0.00027 0.00006 0.00010 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00004 0.00005 0.00002 0.00004 0.00005 0.00002 0.00020 0.00013 0.00016 -0.00002 -0.00009 -0.00006 -0.00016 0.00057 0.00008 -0.00047 -0.00026 -0.00114 0.00006 0.00036 -0.00041 -0.00001 -0.00030 -0.00031 0.00015 0.00047 -0.00060 -0.00038 0.00020 0.00007 -0.00016 -0.00007 -0.00009 -0.00024 -0.00022 -0.00021 -0.00032 -0.00030 -0.00032 -0.00012 -0.00019 -0.00019 0.00094 0.00121 -0.00105 -0.00001 0.00015 0.00013 0.00006 -0.00044 0.00023 -0.00102 0.00079 -0.00020 0.00003 0.00017 0.00099 -0.00033 -0.00066 0.00005 -0.00030 -0.00010 -0.00030 0.00040 0.00020 -0.00031 0.00015 0.00015 -0.00013 -0.00028 0.00041 0.00008 -0.00036 0.00027 0.00011 -0.00025 0.00015 0.00044 -0.00102 0.00057 -0.00014 0.00012 0.00001 0.00019 -0.00009 -0.00008 0.00053 -0.00064 0.00009 -0.00007 -0.00018 0.00027 -0.00026 0.00026 0.00022 0.00013 -0.00009 -0.00007 0.00008 0.00015 -0.00030 -0.00023 -0.00040 -0.00018 -0.00020 0.00002 0.00002 0.00000 0.00003 -0.00006 0.00051 0.00054 -0.00073 -0.00070 0.00004 0.00001 0.00000 -0.00003 0.00003 -0.00002 -0.00007 -0.00012 0.00039 -0.00014 0.00017 0.00040 -0.00013 0.00018 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00006 -0.00003 0.00005 -0.00044 -0.00047 -0.00034 -0.00044 -0.00047 -0.00035 0.00035 0.00053 0.00053 0.00014 0.00032 0.00032 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00057 0.00008 -0.00047 -0.00026 -0.00114 0.00006 0.00036 -0.00041 -0.00001 -0.00030 -0.00031 0.00015 0.00047 -0.00060 -0.00038 0.00020 0.00007 -0.00016 -0.00007 -0.00009 -0.00024 -0.00022 -0.00021 -0.00032 -0.00030 -0.00032 -0.00012 -0.00019 -0.00019 0.00094 0.00121 -0.00105 -0.00001 0.00015 0.00013 0.00006 -0.00044 0.00023 -0.00102 0.00079 -0.00020 0.00003 0.00017 0.00099 -0.00033 -0.00066 0.00005 -0.00030 -0.00010 -0.00030 0.00040 0.00020 -0.00031 0.00015 0.00015 -0.00013 -0.00028 0.00041 0.00008 -0.00036 0.00027 0.00011 -0.00025 0.00015 0.00044 -0.00102 0.00057 -0.00014 0.00012 0.00001 0.00019 -0.00009 -0.00008 0.00053 -0.00064 0.00009 -0.00007 -0.00018 0.00027 -0.00026 0.00026 0.00022 0.00013 -0.00009 -0.00007 0.00008 0.00015 -0.00030 -0.00023 -0.00040 -0.00018 -0.00020 0.00002 0.00002 0.00000 0.00003 -0.00006 0.00051 0.00054 -0.00073 -0.00070 0.00004 0.00001 0.00000 -0.00003 0.00003 -0.00002 -0.00007 -0.00012 0.00039 -0.00014 0.00017 0.00040 -0.00013 0.00018 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00006 -0.00003 0.00005 -0.00044 -0.00047 -0.00034 -0.00044 -0.00047 -0.00035 0.00035 0.00053 0.00053 0.00014 0.00032 0.00032 3.51950 2.80069 2.78883 2.38858 2.70164 2.64791 1.93893 2.57084 2.50209 2.62155 1.94470 1.91992 2.72112 2.68708 2.88066 2.71146 2.69005 2.09208 2.07903 2.85441 2.07912 2.09534 2.09504 2.88578 2.08428 2.08160 2.09257 2.08732 2.07892 2.08992 1.98982 2.22545 1.98017 2.01609 2.09228 2.04810 2.10090 2.10991 2.06424 2.06432 2.14721 2.08969 2.10689 2.08584 2.17732 2.06561 2.03797 1.98984 1.79524 1.90834 1.90025 1.95154 1.91143 2.10019 2.06195 2.12086 2.03690 2.06226 2.18391 1.90479 1.95236 1.95081 1.88647 1.89046 1.87687 2.15435 2.14384 1.98496 1.93089 1.83660 1.94275 1.93685 1.89182 1.92520 1.96120 1.90095 1.91895 1.90575 1.88759 1.88803 -1.23957 2.98922 0.95915 -1.00355 -3.09666 1.10103 -0.95390 2.26276 2.57767 -0.48886 0.20415 -2.92971 2.94899 -0.18488 -0.03051 3.13127 3.13904 0.01393 0.25929 -2.92457 -3.11513 -0.01581 -3.13221 0.05115 0.13592 -2.96392 -3.13307 -0.06546 -0.12442 2.94318 -0.83537 1.15765 -3.01120 2.43917 -1.85100 0.26334 -3.10180 0.01892 -0.00239 3.11833 -0.01686 3.10803 -3.08939 0.03550 -0.05226 2.03442 -2.14294 3.10977 -1.08674 1.01908 2.44950 0.33561 -1.73035 -0.69977 -2.81366 1.40357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000908 0.000215 0.009145 0.002396 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.919180e-06 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 R27 R28 R29 R30 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 9 10 10 11 13 13 13 14 15 15 15 16 16 16 12 10 15 14 9 14 19 11 12 8 23 24 8 9 10 11 12 17 18 13 20 21 22 16 25 26 27 28 29 30 1.8625 1.4818 1.4757 1.2642 1.4298 1.4018 1.026 1.3602 1.3243 1.3873 1.0292 1.0161 1.4399 1.4217 1.5247 1.435 1.4234 1.107 1.1003 1.5105 1.1003 1.1089 1.1088 1.5272 1.1031 1.1017 1.1075 1.1046 1.1002 1.106 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-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 A44 A45 A46 A47 A48 A49 A50 10 9 9 14 11 8 8 23 8 8 9 6 6 7 4 4 7 2 2 2 7 7 17 5 5 8 1 1 5 11 11 11 20 20 21 3 3 4 2 2 2 25 25 26 14 14 14 28 28 29 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 14 19 19 12 23 24 24 9 10 10 7 11 11 7 12 12 7 17 18 17 18 18 8 13 13 5 9 9 20 21 22 21 22 22 4 16 16 25 26 27 26 27 27 28 29 30 29 30 30 113.9543 127.4396 113.5155 115.5137 119.8698 117.3402 120.3693 120.9141 118.2591 118.3353 122.9809 119.7416 120.7142 119.5002 124.6948 118.3693 116.8052 114.0064 102.8767 109.3458 108.8935 111.7921 109.5052 120.3495 118.1323 121.5078 116.7134 118.1748 125.1053 109.1316 111.8824 111.7575 108.0806 108.3302 107.5282 123.41 122.8914 113.6971 110.6398 105.2228 111.3108 110.9624 108.3988 110.3106 112.3378 108.9531 109.9427 109.1954 108.1612 108.1604 -DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0009|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0009|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 15 15 15 10 10 10 14 14 19 19 9 9 19 19 12 12 11 11 23 23 24 24 9 9 10 10 8 8 10 10 8 8 8 9 9 9 6 6 7 7 4 4 7 7 5 5 5 8 8 8 3 3 3 4 4 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 10 10 10 15 15 15 9 9 9 9 14 14 14 14 11 11 12 12 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 7 17 18 25 26 27 7 12 7 12 3 16 3 16 8 13 1 9 7 11 7 11 6 11 6 11 4 12 4 12 2 17 18 2 17 18 5 13 5 13 1 5 1 5 20 21 22 20 21 22 28 29 30 28 29 -71.0073 171.2548 54.9425 -57.5067 -177.4203 63.0886 -54.6589 129.638 147.7067 -27.9964 11.7199 -167.8499 168.9758 -10.594 -1.7487 179.4082 179.852 0.8013 14.8271 -167.5969 -178.4419 -0.8659 -179.4644 2.93 7.7876 -169.818 -179.5138 -3.7497 -7.1252 168.6389 -47.8857 66.3364 -172.5389 139.7312 -106.0468 15.078 -177.7192 1.0842 -0.1374 178.6659 -0.9645 178.0734 -177.0069 2.0311 -2.9692 116.5908 -122.7618 178.2018 -62.2383 58.4092 140.3263 19.1984 -99.172 -40.1015 -161.2294 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.57889999999986 AuxInfo=1/0/N:13,16,15,10,11,14,7,8,9,12,1,6,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:30ClOO1NN2NC3C3C3CC3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s4s7;s2s7;s5s8;s1s5s9;s11;s3s4;s2;s14;s10;s10;s4;s13;s13;s13;s6;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.311758 0.000000 4.583793 3.578972 0.000000 2.959028 4.189293 2.300727 0.000000 2.624337 5.079762 4.947828 3.718030 0.000000 5.878153 2.776023 5.297949 4.955467 3.699863 0.000000 4.012150 2.450774 3.198933 2.503186 2.835530 2.456219 0.000000 4.478596 2.941611 4.406043 3.775829 2.433929 1.404397 1.420078 0.000000 2.717338 3.647711 2.860689 1.435681 2.442173 3.723722 1.407532 2.430968 0.000000 5.260719 1.442205 3.089678 2.987280 4.343064 2.893878 1.508366 2.535023 2.544829 0.000000 3.887529 4.329061 5.134840 4.221401 1.349327 2.461183 2.462135 1.437707 2.789937 3.847852 0.000000 1.726082 4.789841 3.932751 2.451343 1.349464 4.153481 2.421094 2.752788 1.416204 3.823285 2.322040 0.000000 5.030885 5.335590 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74382 1.22404 0.97448 1.00958 1.08950 0.90571 1.80118 1.78590 1.80187 0.22711 0.22813 0.22758 0.90711 0.71500 0.91008 0.89696 0.58388 0.95533 1.13231 0.85949 0.93878 0.88751 1.28464 1.10940 1.04639 0.46187 0.35319 0.21454 1.13241 0.85925 0.96867 0.84419 1.32326 1.05277 1.04709 0.42568 0.26257 0.29650 1.15917 0.83109 0.81922 0.76648 0.94491 1.06933 1.09683 0.11374 0.29998 0.37502 1.15970 0.83035 0.88555 0.72249 0.99186 1.06107 0.89390 -0.00202 0.11237 0.26603 1.15917 0.83116 0.82461 0.80173 1.02277 0.96201 1.14057 0.23066 0.19357 0.46694 1.17429 0.81387 0.75280 0.35567 0.89318 0.90668 0.81973 -0.10886 -0.07275 0.17725 1.17436 0.81384 0.75669 0.42920 0.90604 0.85352 0.81975 -0.03691 0.00642 0.16882 1.17430 0.81392 0.75056 0.35692 0.81776 0.93292 0.84127 -0.07449 -0.14768 0.13824 1.17434 0.81406 0.73828 0.67106 0.96536 0.77427 0.87662 0.22411 0.09184 0.13441 1.17433 0.81402 0.76138 0.33587 0.90344 0.85860 0.82009 -0.02893 0.11828 0.19981 1.17424 0.81400 0.74239 0.66121 0.90177 0.82306 0.88112 0.22795 0.05056 0.26591 1.17416 0.81429 0.72392 0.71806 0.88242 0.94804 0.92112 0.15216 0.27968 0.19892 1.17452 0.81409 0.79661 0.23195 0.88711 0.82505 0.78437 0.09019 0.08097 0.10982 1.17433 0.81430 0.75141 0.66761 0.93334 0.97618 0.74198 0.18835 0.18700 0.07577 1.17415 0.81429 0.72512 0.71564 0.89309 0.93153 0.93369 0.18188 0.22360 0.21735 0.51124 0.24738 0.51438 0.24819 0.49087 0.19771 0.50464 0.22514 0.50877 0.25421 0.51135 0.26411 0.48118 0.16874 0.50490 0.19579 0.51119 0.23200 0.51852 0.26752 0.51881 0.26273 0.50775 0.24817 0.50399 0.23433 0.50601 0.24358 0.8224 -1.1225 -1.4736 2.0268 -89.5789 -104.8317 -100.5358 14.0402 -8.7127 -7.5632 8.7365 -6.5162 -2.2203 14.0402 -8.7127 -7.5632 -9.3210 -14.0557 32.6053 4.3171 1.9384 6.0823 1.6137 0.5453 20.8344 2.5738 -2476.1503 -2275.2795 -355.6742 24.4390 53.8872 -8.2839 -102.6897 125.3076 -32.0339 -788.5353 -517.9305 -428.1445 -37.3867 42.5221 -24.7675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.57889999999986 AuxInfo=1/0/N:13,16,15,10,11,14,7,8,9,12,1,6,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:30ClOO1NN2NC3C3C3CC3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s4s7;s2s7;s5s8;s1s5s9;s11;s3s4;s2;s14;s10;s10;s4;s13;s13;s13;s6;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.564513 0.000000 4.958650 3.608499 0.000000 3.006874 4.322362 2.348407 0.000000 2.727669 5.181989 5.197823 3.699360 0.000000 5.994856 2.722089 5.280453 4.967285 3.689453 0.000000 4.139280 2.521627 3.228144 2.525778 2.832482 2.445329 0.000000 4.608669 3.006485 4.510876 3.805597 2.425321 1.387271 1.439875 0.000000 2.828179 3.759828 2.976611 1.429785 2.438810 3.725901 1.421692 2.456186 0.000000 5.406334 1.481760 3.047642 3.071044 4.344390 2.860283 1.524696 2.545961 2.589570 0.000000 4.017948 4.420184 5.348508 4.243938 1.360238 2.453055 2.483459 1.435042 2.820370 3.859865 0.000000 1.862523 4.906104 4.185073 2.450386 1.324269 4.133311 2.423315 2.746571 1.423405 3.848216 2.323394 0.000000 5.170865 5.418728 6.771211 5.751450 2.463643 2.934657 3.880897 2.570359 4.330265 5.109092 1.510527 3.690004 0.000000 4.096836 4.319486 1.264233 1.401812 4.852071 5.616946 3.264299 4.628668 2.538951 3.348631 5.267156 3.652084 6.761706 0.000000 6.718997 1.475741 3.127423 4.505986 5.547757 3.561177 3.135720 3.669074 4.089282 2.479729 4.915931 5.197580 5.921207 4.158997 0.000000 4.635486 5.721921 2.455112 2.453207 6.026042 7.110930 4.718754 6.088134 3.830197 4.728296 6.621876 4.734742 8.122904 1.527197 5.530080 0.000000 5.887067 2.037718 4.022467 3.697032 4.716944 2.955161 2.154849 2.867925 3.204679 1.107047 4.147511 4.334492 5.270341 4.149775 3.358340 5.399170 0.000000 5.418344 2.118098 2.307276 2.655590 4.903123 3.937448 2.186511 3.473322 2.727883 1.100261 4.666384 4.134203 6.021209 2.583369 2.695952 3.832718 1.802642 0.000000 2.517914 5.295861 3.215630 1.026008 3.894495 5.725858 3.335366 4.486828 2.065819 3.972887 4.684938 2.588556 6.151852 2.063195 5.531265 2.511335 4.447423 3.563285 0.000000 4.994222 6.396111 7.353095 6.147142 2.518251 4.010121 4.623816 3.462657 4.782678 5.973654 2.140490 3.841624 1.100274 7.225647 6.818640 8.492013 6.165722 6.806504 6.401523 0.000000 5.848068 5.612494 7.367112 6.269575 3.191095 2.964070 4.262752 2.920985 4.865027 5.307514 2.181751 4.345415 1.108935 7.333463 6.341634 8.693660 5.240103 6.291484 6.653442 1.788208 0.000000 5.892589 5.384266 6.945589 6.277695 3.225623 2.926407 4.256389 2.893823 4.861667 5.366770 2.180066 4.366174 1.108764 7.123562 5.711455 8.547272 5.632192 6.306012 6.794773 1.790891 1.788774 0.000000 6.557867 1.896350 4.991669 5.067078 4.490897 1.029249 2.610729 2.072539 4.015183 2.464515 3.359261 4.712092 3.948540 5.495652 2.850809 6.985655 2.582703 3.513329 5.925728 5.019307 3.973704 3.841862 0.000000 6.545332 3.633069 6.236042 5.860293 4.009036 1.016144 3.370877 2.093428 4.545531 3.872454 2.658093 4.715458 2.567789 6.567342 4.383235 8.062033 3.883858 4.953060 6.564128 3.664177 2.424315 2.380630 1.779475 0.000000 6.760991 2.131280 2.451684 4.265006 6.025866 4.490948 3.535183 4.389802 4.210858 2.734877 5.599099 5.445029 6.748392 3.604307 1.103124 4.812959 3.659159 2.484377 5.273762 7.584917 7.205692 6.625710 3.808952 5.378237 0.000000 7.751672 2.060423 4.134309 5.607339 6.400814 3.965348 4.092845 4.384313 5.140125 3.382415 5.625994 6.182775 6.438680 5.224631 1.101698 6.549726 4.090891 3.670222 6.632403 7.383984 6.803811 6.073478 3.137049 4.630413 1.816642 0.000000 6.071439 2.142979 3.059946 4.250377 4.842327 3.356076 2.865548 3.239054 3.665798 2.789828 4.278011 4.571918 5.264398 4.023957 1.107511 5.457650 3.778056 3.099866 5.246658 6.077039 5.842932 5.002289 2.925733 4.108857 1.792954 1.813108 0.000000 4.691188 6.136383 3.282718 2.643376 6.228446 7.414853 4.998344 6.374234 4.068644 4.975475 6.874755 4.919287 8.378404 2.198828 6.183752 1.104623 5.446822 4.089127 2.396904 8.724815 8.849999 8.920339 7.328251 8.364448 5.517960 7.222278 6.185615 0.000000 5.702616 5.898820 2.594950 3.354418 6.940767 7.635768 5.346686 6.742946 4.661510 5.096099 7.418761 5.685381 8.913659 2.152737 5.573358 1.100217 5.785835 4.091146 3.564291 9.354527 9.476666 9.255785 7.374539 8.614583 4.694298 6.501263 5.640043 1.797178 0.000000 4.356965 6.471990 3.045165 2.893746 6.093809 7.636490 5.245971 6.514621 4.176726 5.505061 6.851223 4.805744 8.314694 2.169774 6.150581 1.106041 6.241683 4.710592 2.747968 8.560241 8.983224 8.731736 7.608156 8.536996 5.479605 7.167371 5.904475 1.790290 1.786717 0.000000 0.4956532 0.4528319 0.2517191 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= 191 191 191 191 192 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7514 LenP2D= 24552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.53D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1162.92292577093 -1162.83065425958 0.092271511357 -1163.12176564896 -0.291111389380 -1163.14222331411 -0.020457665154 -1163.23744159019 -0.095218276078 -1163.24182044508 -0.004378854896 -1163.24230207110 -0.000481626014 -1163.24240755839 -0.000105487297 -1163.24242440280 -0.000016844403 -1163.24255986906 -0.000135466263 -1163.24256001189 -0.000000142830 -1163.24256008424 -0.000000072353 -1163.24256027345 -0.000000189201 -1163.24256029847 -0.000000025026 -1163.24256030091 -0.000000002438 -1163.24256030109 -0.000000000178 -1163.24256030113 -0.000000000046 -1163.24256030113 0.000000000005 -1163.24256030 18 1.159359192152e+03 -5.271634524496e+03 1.680719158282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.23565351e-01 -4.41621216e-01 -5.79749813e-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 26 27 28 29 30 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016603979 0.045719075 0.004499996 -0.006537928 -0.016883843 -0.006579318 -0.000245374 -0.050461775 0.046441954 -0.000362077 -0.002766457 0.001648093 0.011296424 0.005142813 -0.002044142 0.007132512 -0.000030485 0.006244285 0.004934041 0.000581024 -0.001985880 -0.011006113 -0.001429786 -0.001672256 0.001808754 0.007976510 0.000906413 0.000415282 -0.000548458 -0.015057595 0.003037201 -0.003126950 -0.001359501 -0.021262700 -0.035770406 -0.001791169 -0.010333141 0.004702764 0.001366175 -0.010058459 0.047087000 -0.046366290 0.003338962 -0.008120763 0.001524012 0.018767650 0.003755557 0.000631636 0.001355423 0.005704387 -0.000621173 -0.002968447 0.003696883 -0.002181694 0.004170091 -0.000339371 0.001721726 0.005145829 -0.000571631 -0.001274536 -0.002860001 -0.004780631 -0.002747665 -0.001659696 -0.006676664 0.003851469 0.007033364 -0.000225871 -0.003740094 -0.012730464 0.001654460 0.002090398 0.002167433 0.000767231 0.002678852 0.001482279 -0.003281551 0.008004870 -0.000980731 0.004378079 0.009484650 -0.002510251 0.000538858 -0.004954748 -0.002800043 -0.001021214 0.000649075 -0.002373800 0.004331217 0.000632458 0.050461775 0.013198756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1163.25977165118 -1163.25977531927 -0.000003668083 -1163.25976323952 0.000012079743 -1163.25978078875 -0.000017549224 -1163.25981559741 -0.000034808663 -1163.25981572125 -0.000000123837 -1163.25981562302 0.000000098225 -1163.25981595862 -0.000000335602 -1163.25981597336 -0.000000014735 -1163.25981597401 -0.000000000651 -1163.25981597416 -0.000000000151 -1163.25981597416 0.000000000005 -1163.25981597 12 1.158639615355e+03 -5.229143458779e+03 1.659903513074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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 V V V V V V -100.699320 -18.773462 -18.748989 -14.049298 -14.010401 -14.008951 -10.019557 -9.983685 -9.974381 -9.963822 -9.953949 -9.949932 -9.934192 -9.926879 -9.912808 -9.900097 -9.178158 -7.003455 -6.990604 -6.990103 -0.963222 -0.935036 -0.897592 -0.866814 -0.843107 -0.766377 -0.743360 -0.696950 -0.688980 -0.658268 -0.635293 -0.597039 -0.572387 -0.554852 -0.535628 -0.508190 -0.493859 -0.447871 -0.437662 -0.431240 -0.428977 -0.420514 -0.411094 -0.407408 -0.396796 -0.391830 -0.370682 -0.364245 -0.362172 -0.357542 -0.350556 -0.341918 -0.338381 -0.332774 -0.311062 -0.283436 -0.272062 -0.270527 -0.266852 -0.231432 -0.220611 -0.216339 -0.211934 -0.183553 -0.068239 -0.047125 -0.023481 -0.023058 0.042133 0.053931 0.064430 0.084549 0.096738 0.103254 0.113316 0.118653 0.124013 0.134052 0.140253 0.146872 0.149309 0.156199 0.163067 0.168229 0.177236 0.179465 0.182742 0.190880 0.200278 0.207438 0.220451 0.231948 0.237415 0.245569 0.248180 0.255303 0.266333 0.280479 0.283465 0.293972 0.298180 0.302371 0.307919 0.312601 0.334631 0.341978 0.350377 0.352251 0.361260 0.363122 0.377271 0.386477 0.396466 0.403181 0.407923 0.422878 0.433605 0.445604 0.462846 0.475919 0.480950 0.486894 0.502159 0.524150 0.546088 0.561453 0.567976 0.585765 0.592458 0.637332 0.641608 0.675504 0.685503 0.694157 0.701217 0.739177 0.751019 0.762749 0.774880 0.787792 0.788672 0.814621 0.829737 0.844312 0.880069 0.898478 0.905314 0.918338 0.941423 0.977379 0.988756 0.994465 1.010180 1.034226 1.054481 1.059149 1.062602 1.080189 1.093938 1.105014 1.108803 1.150301 1.155012 1.171836 1.175002 1.198948 1.203315 1.235687 1.242279 1.297262 1.348725 1.422555 1.445075 1.492164 1.678451 1.706854 5.885782 5.917898 5.923251 8.836196 22.315040 22.404883 22.526203 22.545555 22.585418 22.599673 22.614638 22.636867 22.677061 22.754032 31.486015 31.516377 31.531840 41.508370 41.551337 217.739407 137.016889 29.118840 29.116924 22.044893 22.044859 22.046033 15.958644 15.955144 15.955614 15.955078 15.957917 15.955422 15.954264 15.958550 15.954957 15.955613 21.398359 20.479996 20.496943 20.497672 2.463036 2.467530 1.892470 2.087500 1.942103 2.635188 1.740062 1.976126 1.512301 1.606002 1.658092 1.628235 1.780315 1.726350 1.443039 1.530692 1.561579 1.549767 1.496544 1.392086 1.705622 1.323725 1.229468 1.447024 1.082581 1.494178 1.349791 1.323998 1.149182 1.851718 1.487753 1.363424 1.410446 1.441183 1.404822 1.959740 1.933509 2.191231 2.246912 1.924517 2.009022 2.309879 2.106571 1.661883 1.757604 1.932528 2.039708 2.727202 1.844024 1.407688 1.384081 1.927566 1.429916 1.412259 1.491297 1.317372 1.371294 1.236284 1.446262 1.281374 1.194060 1.260780 1.288374 1.395085 1.288700 1.540100 1.359288 1.454934 1.189445 1.545454 1.801254 1.581677 1.810051 1.711546 1.224024 1.262341 1.489254 1.899870 1.578691 1.582798 1.709116 1.501257 2.001461 1.623786 1.774536 2.052245 1.910009 1.757533 1.753917 2.357736 1.637211 2.306191 2.364547 2.037129 2.289465 2.068966 2.231447 1.809421 1.871869 2.927884 2.380019 1.958091 1.671356 2.611910 2.432587 2.224304 3.488388 2.836513 2.788194 2.178067 2.356757 2.420590 2.516989 2.766916 2.801793 2.662061 2.495616 2.488698 2.770144 2.658185 2.443235 2.639689 2.648598 2.887072 2.891150 2.951303 2.936209 3.022969 2.881106 2.832633 2.867460 2.845906 2.826270 2.841289 2.662402 2.632377 2.582813 2.697261 2.897920 3.022243 2.796387 3.420709 2.906445 2.848868 2.838575 2.767324 3.050344 2.673573 2.749929 2.848569 2.845556 3.685361 3.996520 3.883864 5.090056 5.141610 16.518345 16.560096 16.536296 34.868014 57.411684 57.405683 57.389140 57.415472 57.408118 57.387147 57.393714 57.395252 57.390847 57.387953 80.072399 80.071944 80.068387 105.846729 105.845592 561.948972 1.158639615355D+03 PT4817.600S Fri Jan 5 03:51:51 2018 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 26 27 28 29 30 Cl O O N N N C C C C C C C C C C H H H H H H H H H H H H H H 0.012737 -0.288104 -0.212381 -0.475764 0.078715 -0.633187 0.288136 0.108267 0.396266 -0.464337 0.043106 -0.542220 -0.812763 0.205320 -0.510263 -0.810332 0.241389 0.237423 0.311422 0.270218 0.237019 0.224540 0.350078 0.299310 0.256810 0.213951 0.218458 0.244084 0.261684 0.250417 0.00000 -14.00895 -10.01956 -9.98368 -9.97438 -9.96382 -9.95395 -9.94993 -9.93419 -9.92688 -9.91281 -9.90010 -9.17816 -7.00346 -6.99060 -6.99010 -0.96322 -0.93504 -0.89759 -0.86681 -0.84311 -0.76638 -0.74336 -0.69695 -0.68898 -0.65827 -0.63529 -0.59704 -0.57239 -0.55485 -0.53563 -0.50819 -0.49386 -0.44787 -0.43766 -0.43124 -0.42898 -0.42051 -0.41109 -0.40741 -0.39680 -0.39183 -0.37068 -0.36424 -0.36217 -0.35754 -0.35056 -0.34192 -0.33838 -0.33277 -0.31106 -0.28344 -0.27206 -0.27053 -0.26685 -0.23143 -0.22061 -0.21634 -0.21193 -0.18355 -0.06824 -0.04713 -0.02348 -0.02306 0.04213 0.05393 0.06443 0.08455 0.09674 0.10325 0.11332 0.11865 0.12401 0.13405 0.14025 0.14687 0.14931 0.15620 0.16307 0.16823 0.17724 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0.20884 -0.17653 0.12127 -0.04790 0.16814 0.19701 -0.25968 0.09656 -0.09775 -0.12124 -0.04191 0.31101 0.05107 0.04789 -0.41136 -0.33106 -0.17434 0.22805 0.09143 0.02038 -0.19411 -0.21442 0.30272 -0.13375 0.09493 0.07699 0.01723 -0.18883 -0.09807 -0.14285 0.06701 0.52150 0.21579 -0.05848 0.26696 0.23259 -0.53926 0.55995 -0.03496 0.46096 -0.83634 -0.17657 0.51182 0.15998 -0.13857 0.15272 0.45698 -0.02361 -0.19271 -2.06847 -0.00011 -0.39297 0.12348 0.54691 -0.09540 -0.16307 -0.61944 0.35478 -0.30226 -0.08454 0.26351 0.49266 -0.13987 -0.06904 -0.18822 0.26860 -0.43622 0.02328 -0.15840 -0.00437 -0.00761 0.00322 -0.03803 -0.03527 -0.10789 0.00047 0.00703 -0.01779 -0.12918 0.03029 -0.00412 0.00919 -0.02805 0.02082 -0.01526 0.00934 -0.00218 -0.01056 -0.00775 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22401 0.97481 1.01009 1.08759 0.92002 1.80071 1.78453 1.80204 0.22764 0.22901 0.22799 0.89506 0.68760 0.90731 0.92773 0.63731 0.98446 1.13239 0.85943 0.94246 0.90429 1.26049 1.08817 1.05928 0.45227 0.35649 0.25418 1.13250 0.85919 0.97079 0.86877 1.32168 1.03779 1.02447 0.44128 0.25676 0.33764 1.15917 0.83108 0.82318 0.75607 0.95075 1.03845 1.12430 0.10185 0.24166 0.41896 1.15963 0.83044 0.88030 0.71345 1.01258 1.06823 0.88340 -0.01770 0.11772 0.26528 1.15905 0.83132 0.81261 0.78583 1.00062 0.97016 1.18036 0.21724 0.20168 0.52896 1.17431 0.81393 0.74964 0.37532 0.88504 0.89514 0.82230 -0.06388 -0.07630 0.18490 1.17438 0.81386 0.75869 0.41310 0.90729 0.85750 0.80708 -0.04968 -0.02699 0.16337 1.17432 0.81396 0.75251 0.36411 0.81985 0.92918 0.83495 -0.08819 -0.18739 0.15628 1.17438 0.81406 0.73742 0.68538 0.97475 0.75114 0.87109 0.21310 0.08147 0.13369 1.17432 0.81406 0.75740 0.34463 0.90268 0.84990 0.82506 -0.03469 0.12112 0.21158 1.17431 0.81407 0.73152 0.71414 0.89827 0.77179 0.88433 0.23237 0.04512 0.25766 1.17418 0.81431 0.72287 0.72669 0.87313 0.94832 0.91519 0.14992 0.28023 0.19739 1.17459 0.81415 0.79469 0.26021 0.87322 0.83441 0.75528 0.10746 0.06609 0.12703 1.17437 0.81433 0.74925 0.67419 0.91343 0.96584 0.74829 0.18395 0.18886 0.09000 1.17418 0.81431 0.72515 0.72373 0.89155 0.92365 0.92541 0.18631 0.22280 0.20290 0.51123 0.24560 0.51325 0.23948 0.48862 0.19604 0.50615 0.22440 0.50632 0.26615 0.50655 0.26791 0.46927 0.15888 0.49645 0.18791 0.51020 0.23621 0.51466 0.27080 0.51208 0.26567 0.50696 0.26094 0.50479 0.23234 0.50295 0.24287 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 26 27 28 29 30 Cl O O N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.071750 -0.309451 -0.250876 -0.445467 0.086667 -0.687826 0.239608 0.181405 0.430416 -0.436468 0.033939 -0.523582 -0.802247 0.192860 -0.502531 -0.790004 0.243165 0.247268 0.315342 0.269448 0.227529 0.225542 0.371851 0.315635 0.253594 0.214545 0.222252 0.232094 0.262869 0.254174 0.00000 1.29849180e-02 -6.12970806e-01 -5.22132813e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0330 -1.5580 -1.3271 2.0469 -88.5993 -106.9606 -100.4773 15.8114 -6.2999 -5.9550 10.0798 -8.2815 -1.7982 15.8114 -6.2999 -5.9550 -28.6644 -27.4502 41.4105 4.9002 -0.5735 4.8369 0.1252 -2.6435 25.9276 -2.7954 -2543.1414 -2500.0357 -322.5165 79.0823 76.7800 4.2296 -64.0478 141.6931 15.8157 -821.8090 -522.1047 -454.1288 -6.7286 52.6996 -18.8582 0 -1163.259816 9.038E-9 1.56E-4 7.4940556,-6.1571161,-1.3369396,11.7553597,-4.6838454,-4.4273961 C01 [X(C10H14Cl1N3O2)] 0.0129849 -0.6129708 -0.5221328 @ -0.000082258 -0.000321854 -0.000015922 -0.000044508 0.000245831 0.000073554 -0.000005217 0.000741787 -0.000074333 0.000336876 -0.000316611 0.000197738 0.000088115 0.000053823 0.000013950 0.000063279 -0.000208608 0.000229653 -0.000063469 -0.000184703 -0.000003555 -0.000033609 -0.000021099 -0.000198327 0.000094754 0.000420949 0.000117288 -0.000120303 -0.000141758 0.000010153 0.000077168 -0.000013383 0.000000494 0.000095389 -0.000011841 -0.000020158 -0.000116869 -0.000036874 0.000010730 0.000046628 -0.000457440 -0.000226514 -0.000000013 -0.000131273 0.000139124 0.000113327 -0.000032107 0.000021860 -0.000034075 0.000044465 -0.000015525 -0.000165636 -0.000069515 -0.000033128 0.000018850 0.000085752 -0.000049365 0.000019370 -0.000029702 -0.000044333 0.000101130 -0.000025301 0.000077554 0.000013096 0.000070396 -0.000052709 -0.000135629 0.000181255 -0.000019577 0.000274163 0.000048864 -0.000132860 -0.000188728 -0.000030986 0.000029960 -0.000020806 0.000103356 -0.000050262 0.000087921 -0.000094411 -0.000157084 -0.000127733 0.000085089 0.000093688 -0.000283760 0.000057714 0.000036006 -0.000007452 -0.000011816 0.000041899 229.57889999999986 AuxInfo=1/0/N:13,16,15,10,11,14,7,8,9,12,1,6,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:30ClOO1NN2NC3C3C3CC3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s4s7;s2s7;s5s8;s1s5s9;s11;s3s4;s2;s14;s10;s10;s4;s13;s13;s13;s6;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000229812 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H14ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.57889999999986 0 1 AuxInfo=1/0/N:13,16,15,10,11,14,7,8,9,12,1,6,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:30ClOO1NN2NC3C3C3CC3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s4s7;s2s7;s5s8;s1s5s9;s11;s3s4;s2;s14;s10;s10;s4;s13;s13;s13;s6;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28448.inp" -scrdir="/scratch/" chk=000229812-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 000229812 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000799 0.000166 0.142441 0.031515 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.725542e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1247.3404537522 196 452 196 64 64 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 30 30 30 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 0 0 0 0 0 229.57889999999986 AuxInfo=1/0/N:13,16,15,10,11,14,7,8,9,12,1,6,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:30ClOO1NN2NC3C3C3CC3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s4s7;s2s7;s5s8;s1s5s9;s11;s3s4;s2;s14;s10;s10;s4;s13;s13;s13;s6;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.564514 0.000000 4.958650 3.608499 0.000000 3.006874 4.322363 2.348407 0.000000 2.727670 5.181990 5.197823 3.699360 0.000000 5.994857 2.722089 5.280453 4.967285 3.689453 0.000000 4.139281 2.521626 3.228144 2.525778 2.832483 2.445330 0.000000 4.608670 3.006485 4.510876 3.805597 2.425321 1.387271 1.439876 0.000000 2.828179 3.759829 2.976610 1.429784 2.438810 3.725902 1.421693 2.456187 0.000000 5.406335 1.481760 3.047642 3.071045 4.344390 2.860283 1.524696 2.545962 2.589570 0.000000 4.017949 4.420184 5.348508 4.243938 1.360239 2.453056 2.483460 1.435042 2.820370 3.859865 0.000000 1.862523 4.906104 4.185073 2.450386 1.324269 4.133312 2.423315 2.746571 1.423405 3.848216 2.323395 0.000000 5.170866 5.418728 6.771212 5.751451 2.463643 2.934658 3.880898 2.570359 4.330265 5.109093 1.510527 3.690005 0.000000 4.096835 4.319487 1.264232 1.401812 4.852071 5.616946 3.264299 4.628668 2.538951 3.348632 5.267156 3.652084 6.761707 0.000000 6.718998 1.475741 3.127424 4.505986 5.547757 3.561177 3.135719 3.669074 4.089282 2.479729 4.915931 5.197580 5.921207 4.158997 0.000000 4.635486 5.721922 2.455112 2.453207 6.026043 7.110930 4.718754 6.088134 3.830196 4.728296 6.621876 4.734742 8.122904 1.527196 5.530080 0.000000 5.887067 2.037719 4.022467 3.697032 4.716944 2.955161 2.154849 2.867925 3.204679 1.107047 4.147510 4.334492 5.270341 4.149776 3.358340 5.399170 0.000000 5.418344 2.118099 2.307276 2.655590 4.903124 3.937448 2.186511 3.473323 2.727884 1.100262 4.666384 4.134204 6.021210 2.583370 2.695953 3.832718 1.802642 0.000000 2.517915 5.295861 3.215630 1.026007 3.894495 5.725858 3.335366 4.486829 2.065819 3.972887 4.684938 2.588556 6.151853 2.063195 5.531265 2.511336 4.447422 3.563285 0.000000 4.994222 6.396111 7.353094 6.147141 2.518250 4.010121 4.623816 3.462656 4.782677 5.973654 2.140489 3.841624 1.100274 7.225647 6.818640 8.492012 6.165721 6.806503 6.401523 0.000000 5.848069 5.612494 7.367111 6.269574 3.191094 2.964070 4.262752 2.920984 4.865026 5.307514 2.181751 4.345414 1.108935 7.333463 6.341633 8.693659 5.240102 6.291484 6.653442 1.788208 0.000000 5.892590 5.384266 6.945589 6.277695 3.225623 2.926407 4.256389 2.893822 4.861666 5.366770 2.180065 4.366174 1.108763 7.123562 5.711455 8.547271 5.632191 6.306012 6.794772 1.790891 1.788774 0.000000 6.557868 1.896350 4.991670 5.067079 4.490898 1.029249 2.610729 2.072539 4.015183 2.464515 3.359261 4.712092 3.948540 5.495653 2.850809 6.985656 2.582703 3.513330 5.925728 5.019306 3.973704 3.841862 0.000000 6.545333 3.633068 6.236042 5.860293 4.009036 1.016144 3.370877 2.093428 4.545531 3.872454 2.658093 4.715458 2.567789 6.567342 4.383235 8.062032 3.883857 4.953060 6.564128 3.664177 2.424315 2.380630 1.779475 0.000000 6.760991 2.131281 2.451684 4.265007 6.025867 4.490948 3.535182 4.389803 4.210858 2.734877 5.599099 5.445029 6.748392 3.604306 1.103125 4.812959 3.659160 2.484377 5.273761 7.584917 7.205692 6.625710 3.808952 5.378237 0.000000 7.751673 2.060422 4.134309 5.607339 6.400814 3.965348 4.092844 4.384313 5.140125 3.382415 5.625993 6.182776 6.438680 5.224631 1.101697 6.549725 4.090891 3.670221 6.632402 7.383984 6.803811 6.073478 3.137049 4.630412 1.816642 0.000000 6.071439 2.142979 3.059946 4.250377 4.842328 3.356076 2.865547 3.239054 3.665798 2.789828 4.278011 4.571918 5.264399 4.023957 1.107511 5.457649 3.778056 3.099866 5.246658 6.077039 5.842932 5.002289 2.925733 4.108857 1.792954 1.813108 0.000000 4.691187 6.136384 3.282718 2.643376 6.228446 7.414853 4.998343 6.374234 4.068644 4.975475 6.874755 4.919286 8.378404 2.198828 6.183752 1.104623 5.446823 4.089127 2.396904 8.724814 8.849998 8.920338 7.328251 8.364448 5.517960 7.222278 6.185615 0.000000 5.702616 5.898821 2.594950 3.354419 6.940768 7.635768 5.346686 6.742946 4.661511 5.096100 7.418762 5.685382 8.913659 2.152737 5.573358 1.100218 5.785835 4.091146 3.564291 9.354527 9.476666 9.255785 7.374540 8.614583 4.694298 6.501262 5.640043 1.797179 0.000000 4.356965 6.471991 3.045165 2.893747 6.093810 7.636491 5.245971 6.514622 4.176726 5.505061 6.851224 4.805744 8.314694 2.169774 6.150581 1.106041 6.241683 4.710592 2.747968 8.560241 8.983224 8.731737 7.608157 8.536997 5.479605 7.167371 5.904476 1.790291 1.786717 0.000000 C10H14ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.57889999999986 AuxInfo=1/0/N:13,16,15,10,11,14,7,8,9,12,1,6,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:30ClOO1NN2NC3C3C3CC3C3CC3CCHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s4s7;s2s7;s5s8;s1s5s9;s11;s3s4;s2;s14;s10;s10;s4;s13;s13;s13;s6;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4956532 0.4528319 0.2517191 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= 8256 NPrTT= 41418 LenC2= 7514 LenP2D= 24552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.53D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1162.95009629417 -1162.14481765945 0.805278634716 -1162.83263012524 -0.687812465786 -1163.21055821583 -0.377928090594 -1163.23567847659 -0.025120260758 -1163.25674396793 -0.021065491338 -1163.25900340987 -0.002259441939 -1163.25963513202 -0.000631722153 -1163.25977295896 -0.000137826940 -1163.25980098497 -0.000028026007 -1163.25981087500 -0.000009890038 -1163.25981339337 -0.000002518367 -1163.25981217875 0.000001214623 -1163.25981376329 -0.000001584538 -1163.25981375495 0.000000008333 -1163.25981379173 -0.000000036780 -1163.25981379826 -0.000000006529 -1163.25981379845 -0.000000000190 -1163.25981379851 -0.000000000055 -1163.25981379849 0.000000000012 -1163.25981380 20 1.158639641085e+03 -5.229143351348e+03 1.659903442712e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202022. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.08D-15 1.08D-09 XBig12= 4.10D+02 1.10D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.08D-15 1.08D-09 XBig12= 1.19D+02 1.40D+00. 90 vectors produced by pass 2 Test12= 9.08D-15 1.08D-09 XBig12= 4.67D-01 5.92D-02. 90 vectors produced by pass 3 Test12= 9.08D-15 1.08D-09 XBig12= 2.96D-04 1.36D-03. 65 vectors produced by pass 4 Test12= 9.08D-15 1.08D-09 XBig12= 2.95D-08 1.42D-05. 7 vectors produced by pass 5 Test12= 9.08D-15 1.08D-09 XBig12= 2.05D-12 9.55D-08. 2 vectors produced by pass 6 Test12= 9.08D-15 1.08D-09 XBig12= 8.12D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 8.95D-15 Solved reduced A of dimension 434 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.680 7.323 168.367 2.811 -0.932 88.645 360.669 33.286 327.562 5.803 -1.779 151.726 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1719.300S Fri Jan 5 03:59:16 2018 -100.69933 -18.77347 -18.74899 -14.04929 -14.01040 -14.00894 -10.01956 -9.98368 -9.97438 -9.96382 -9.95396 -9.94993 -9.93419 -9.92688 -9.91281 -9.90009 -9.17816 -7.00346 -6.99061 -6.99011 -0.96322 -0.93504 -0.89759 -0.86681 -0.84310 -0.76638 -0.74336 -0.69695 -0.68898 -0.65827 -0.63529 -0.59704 -0.57239 -0.55485 -0.53563 -0.50819 -0.49386 -0.44787 -0.43766 -0.43124 -0.42898 -0.42052 -0.41109 -0.40741 -0.39679 -0.39183 -0.37068 -0.36425 -0.36217 -0.35754 -0.35055 -0.34192 -0.33838 -0.33277 -0.31106 -0.28344 -0.27206 -0.27053 -0.26686 -0.23143 -0.22061 -0.21634 -0.21193 -0.18355 -0.06824 -0.04712 -0.02348 -0.02306 0.04213 0.05393 0.06443 0.08455 0.09674 0.10326 0.11332 0.11865 0.12403 0.13405 0.14025 0.14687 0.14931 0.15621 0.16307 0.16823 0.17723 0.17948 0.18275 0.19088 0.20029 0.20743 0.22046 0.23199 0.23742 0.24556 0.24817 0.25531 0.26635 0.28048 0.28351 0.29398 0.29819 0.30238 0.30794 0.31260 0.33465 0.34198 0.35039 0.35226 0.36125 0.36313 0.37730 0.38648 0.39646 0.40318 0.40791 0.42289 0.43365 0.44557 0.46287 0.47594 0.48097 0.48690 0.50216 0.52415 0.54609 0.56144 0.56798 0.58575 0.59246 0.63731 0.64160 0.67551 0.68551 0.69414 0.70123 0.73920 0.75105 0.76278 0.77492 0.78778 0.78869 0.81463 0.82974 0.84433 0.88008 0.89849 0.90531 0.91834 0.94144 0.97739 0.98877 0.99450 1.01018 1.03423 1.05449 1.05915 1.06259 1.08019 1.09394 1.10504 1.10880 1.15035 1.15501 1.17186 1.17500 1.19895 1.20332 1.23570 1.24228 1.29729 1.34873 1.42260 1.44509 1.49218 1.67844 1.70686 5.88580 5.91788 5.92327 8.83621 22.31504 22.40488 22.52621 22.54556 22.58541 22.59967 22.61464 22.63687 22.67707 22.75404 31.48602 31.51639 31.53185 41.50836 41.55134 217.73940 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 26 27 28 29 30 Cl O O N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.071733 -0.309448 -0.250852 -0.445478 0.086561 -0.687811 0.239626 0.181290 0.430430 -0.436482 0.034161 -0.523546 -0.802256 0.192822 -0.502543 -0.790006 0.243168 0.247253 0.315342 0.269450 0.227526 0.225519 0.371840 0.315615 0.253610 0.214545 0.222246 0.232097 0.262874 0.254179 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 O N N N C C C C C C C C C C -0.071733 -0.309448 -0.250852 -0.130136 0.086561 -0.000357 0.239626 0.181290 0.430430 0.053939 0.034161 -0.523546 -0.079760 0.192822 0.187858 -0.040856 0.00000 1.65670692e-01 5.90937919e-01 -5.21469235e-01 2.00680409e+02 7.32292936e+00 1.68366717e+02 2.81064628e+00 -9.31705791e-01 8.86451557e+01 -23.2041 -5.4700 0.0008 0.0015 0.0020 5.6885 9.0080 43.7201 67.9522 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.8543 43.6789 67.9203 71.8984 90.0587 103.1562 118.9233 155.9398 167.6502 170.6149 189.7628 216.8124 248.1612 288.6419 302.6105 313.6463 333.9232 344.0096 355.6828 381.9385 414.0204 424.6419 494.5761 522.7204 543.0525 578.9442 592.5013 615.4047 645.3039 668.8706 703.3518 752.7346 773.8681 806.9680 831.6893 887.9783 943.7617 951.1047 984.6089 995.1715 1023.8325 1035.2005 1039.7795 1099.0176 1123.8514 1156.0415 1165.4230 1238.5050 1250.8873 1260.2904 1274.6064 1345.0782 1366.7309 1380.8048 1394.4407 1412.8128 1431.4126 1437.7859 1446.8399 1449.7219 1453.8365 1467.4285 1469.9512 1470.7581 1472.6701 1487.8136 1559.7434 1568.5034 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