Gaussian 09 GINC-KIMIK2035 CBGUSER 000202761 EM64L-G09RevD.01 7-Nov-2017 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 215.57549999999992 0 1 AuxInfo=1/0/N:15,7,8,9,10,13,11,14,12,1,5,6,3,4,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,11.2,12.2/rA:26ClONNN2N2CCCCC3C3C3C3CHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;s3s5;s4s5s6;s1s11;s2s6s13;s2;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7626.inp" -scrdir="/scratch/" chk=000202761.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 000202761 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 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 13 15 15 15 13 14 15 7 8 11 9 10 12 11 12 12 14 8 16 17 18 19 10 20 21 22 23 13 14 24 25 26 1.6922 1.3503 1.4633 1.4897 1.4915 1.4168 1.4908 1.4908 1.4216 1.3749 1.3746 1.3816 1.3656 1.5185 1.0955 1.0945 1.093 1.0961 1.518 1.0958 1.094 1.0932 1.0959 1.4125 1.4156 1.0958 1.0949 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 8 9 10 11 12 3 3 8 8 16 3 3 7 7 18 4 4 10 10 20 4 4 9 9 22 3 3 5 4 4 5 1 1 11 2 2 6 2 2 2 24 24 25 2 3 3 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 11 11 12 12 12 14 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 5 13 13 5 6 6 11 14 14 6 13 13 24 25 26 25 26 26 117.3244 122.5126 121.8577 121.7201 121.8595 117.315 116.0972 114.9504 120.3691 120.6514 120.7616 111.4548 120.6842 114.8258 120.7122 120.6973 111.4051 114.8259 120.5313 120.7175 120.8145 111.3714 120.6114 114.797 120.734 120.6816 111.4254 117.7059 120.5073 121.4337 117.4125 117.1857 125.0677 122.1709 120.7973 117.0245 120.6486 116.4705 122.8805 101.0916 109.9182 109.7179 112.3375 112.3422 110.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 11 11 11 11 7 7 8 8 12 12 12 12 9 9 10 10 12 12 11 11 14 14 12 12 16 16 17 17 20 20 21 21 3 3 5 5 1 1 11 11 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 14 14 15 15 15 7 7 8 8 11 11 11 11 9 9 10 10 12 12 12 12 11 11 12 12 12 12 14 14 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 6 13 24 25 26 16 17 18 19 5 13 5 13 20 21 22 23 5 6 5 6 3 13 4 6 4 5 2 13 18 19 18 19 22 23 22 23 1 14 1 14 2 6 2 6 1.1614 -179.0394 178.3929 59.513 -62.8065 136.4158 -1.3327 2.6007 -135.3092 -47.8971 138.8281 -121.8994 64.8259 136.0329 -1.6125 1.5258 -136.2822 -54.9819 131.3139 -128.5768 57.7189 -171.177 2.0318 -170.9805 2.1747 168.9908 -4.1784 -178.1425 2.0715 -147.5824 0.2349 0.3599 148.1771 -147.8583 0.0196 0.1321 148.0099 -9.8403 169.1806 177.1392 -3.8398 0.9425 -179.2632 -178.0928 1.7016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34277 LenC2= 6172 LenP2D= 20284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.50D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00845 0.00977 0.01417 0.01472 0.01910 0.01946 0.01990 0.01999 0.02077 0.02127 0.02161 0.02331 0.02345 0.03319 0.03328 0.03369 0.03902 0.04190 0.04424 0.04543 0.04567 0.09325 0.10093 0.10649 0.10852 0.12213 0.12214 0.12324 0.14398 0.15786 0.16001 0.16007 0.16075 0.16653 0.17705 0.17733 0.22803 0.24965 0.24976 0.24982 0.25019 0.25147 0.25871 0.27241 0.27473 0.28667 0.30167 0.30503 0.31387 0.32260 0.32736 0.34127 0.34143 0.34163 0.34174 0.34227 0.34279 0.34311 0.34356 0.34387 0.34463 0.34524 0.38184 0.40775 0.42227 0.42651 0.43556 0.47502 0.48376 0.49870 0.52006 0.55377 RFO step: Lambda=-5.49396576D-07. 1 2 0.00109490 0.00000071 0.00000802 0.00000800 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 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 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 3.41839 2.60146 2.79587 2.79821 2.81695 2.63634 2.79438 2.79731 2.63818 2.59564 2.57841 2.59256 2.56676 2.90070 2.06798 2.07079 2.07214 2.06669 2.90884 2.06788 2.07214 2.07245 2.06781 2.68534 2.67621 2.07760 2.08362 2.08408 2.03821 2.16609 2.20622 2.19218 2.19771 2.03890 2.02953 2.01366 2.04231 2.08578 2.06558 2.01562 2.05281 2.01857 2.05009 2.09723 2.01421 2.02180 2.04695 2.09125 2.05887 2.01288 2.04846 2.02269 2.05543 2.09317 2.01323 2.04633 2.12339 2.11134 2.04199 2.03633 2.20316 2.11968 2.11274 2.05036 2.08632 2.06424 2.13262 1.81554 1.92997 1.92873 1.94391 1.94125 1.90358 0.00763 -3.13807 3.11533 1.02659 -1.08287 2.31145 -0.14829 0.11579 -2.36327 -0.67035 2.54072 -2.03947 1.17160 2.32349 -0.14938 0.14676 -2.33022 -0.87339 2.32708 -2.26517 0.93530 -3.06109 0.01152 -3.05934 0.01702 3.04600 -0.03055 -3.13025 0.01562 -2.60419 0.00431 0.01606 2.62456 -2.60833 0.00058 0.00286 2.61177 -0.06544 3.04559 -3.13498 -0.02395 -0.01647 3.12091 -3.12762 0.00976 0.00020 0.00027 -0.00004 -0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00007 -0.00011 0.00001 -0.00018 -0.00004 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00005 0.00010 0.00000 0.00004 0.00004 -0.00011 0.00002 -0.00001 0.00001 -0.00002 0.00004 0.00003 0.00003 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00004 0.00013 -0.00001 -0.00012 0.00000 -0.00006 0.00006 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00005 0.00001 -0.00003 0.00003 0.00003 -0.00001 0.00004 -0.00002 -0.00003 0.00004 -0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00005 0.00004 -0.00001 -0.00004 0.00000 -0.00002 -0.00015 0.00012 0.00008 0.00024 0.00022 0.00023 0.00025 0.00025 0.00017 -0.00011 -0.00014 -0.00008 -0.00005 -0.00030 0.00004 0.00002 0.00002 0.00001 -0.00030 0.00002 0.00001 0.00002 0.00002 0.00006 0.00021 0.00002 0.00005 0.00005 0.00023 -0.00036 -0.00068 -0.00073 -0.00079 0.00002 0.00004 0.00025 0.00013 -0.00024 0.00013 -0.00016 0.00012 0.00000 0.00013 -0.00005 -0.00016 -0.00005 0.00005 -0.00008 0.00018 -0.00011 0.00008 -0.00003 0.00018 -0.00010 -0.00012 -0.00014 -0.00004 0.00014 -0.00001 -0.00003 -0.00001 0.00028 -0.00006 -0.00023 0.00008 -0.00013 0.00005 0.00011 0.00005 0.00003 -0.00003 -0.00005 -0.00010 0.00033 0.00016 -0.00004 -0.00010 -0.00003 0.00121 0.00096 -0.00051 -0.00039 -0.00079 -0.00017 0.00004 0.00066 0.00093 0.00113 -0.00103 -0.00088 -0.00113 -0.00025 0.00000 0.00088 0.00029 -0.00033 0.00087 -0.00011 -0.00051 0.00047 -0.00056 -0.00039 0.00059 0.00040 -0.00002 -0.00021 0.00008 -0.00003 0.00003 -0.00008 -0.00002 -0.00026 0.00064 0.00040 -0.00009 -0.00025 0.00015 -0.00002 0.00060 0.00041 -0.00020 -0.00036 -0.00021 -0.00012 -0.00005 -0.00014 -0.00009 -0.00007 -0.00013 0.00005 -0.00040 0.00008 0.00000 0.00005 0.00002 0.00003 0.00003 0.00000 0.00002 0.00001 0.00001 0.00008 0.00015 -0.00002 0.00009 0.00009 -0.00071 0.00039 0.00035 0.00045 0.00021 0.00019 0.00003 -0.00009 -0.00026 0.00034 0.00014 -0.00013 -0.00008 0.00007 0.00014 0.00002 -0.00006 0.00014 -0.00027 -0.00001 0.00008 0.00004 -0.00022 0.00011 0.00011 -0.00008 0.00003 0.00004 -0.00016 0.00005 0.00015 0.00003 -0.00020 0.00033 -0.00001 -0.00033 -0.00017 -0.00013 0.00030 0.00008 0.00002 0.00015 -0.00003 -0.00002 -0.00018 0.00096 0.00005 -0.00004 -0.00006 0.00006 -0.00085 -0.00013 0.00032 0.00045 -0.00097 0.00011 -0.00161 -0.00052 -0.00009 0.00002 0.00030 0.00039 -0.00061 -0.00032 -0.00108 -0.00079 0.00065 -0.00043 -0.00017 -0.00048 0.00034 0.00064 -0.00083 0.00011 -0.00051 -0.00031 0.00019 0.00038 -0.00016 -0.00003 0.00007 0.00020 0.00036 -0.00003 0.00148 0.00109 -0.00038 -0.00131 0.00000 -0.00093 0.00045 0.00053 -0.00011 -0.00013 0.00000 0.00011 0.00019 0.00009 0.00008 -0.00018 -0.00026 -0.00003 -0.00044 -0.00020 0.00004 0.00007 0.00004 0.00004 -0.00024 0.00002 0.00003 0.00003 0.00003 0.00014 0.00036 0.00000 0.00014 0.00014 -0.00048 0.00005 -0.00032 -0.00025 -0.00055 0.00021 0.00007 0.00016 -0.00013 0.00011 0.00027 -0.00029 0.00004 0.00006 0.00027 -0.00002 -0.00022 0.00009 -0.00021 -0.00008 0.00026 -0.00008 -0.00014 0.00008 0.00029 -0.00018 -0.00009 -0.00009 -0.00020 0.00019 0.00013 0.00000 -0.00020 0.00061 -0.00007 -0.00056 -0.00009 -0.00027 0.00035 0.00019 0.00007 0.00018 -0.00006 -0.00007 -0.00028 0.00128 0.00022 -0.00008 -0.00016 0.00003 0.00036 0.00084 -0.00019 0.00006 -0.00177 -0.00007 -0.00155 0.00015 0.00085 0.00116 -0.00074 -0.00050 -0.00176 -0.00059 -0.00106 0.00011 0.00095 -0.00076 0.00070 -0.00059 -0.00017 0.00111 -0.00139 -0.00027 0.00009 0.00009 0.00017 0.00017 -0.00009 -0.00006 0.00010 0.00012 0.00034 -0.00029 0.00212 0.00149 -0.00047 -0.00156 0.00015 -0.00095 3.41885 2.60199 2.79575 2.79809 2.81695 2.63645 2.79458 2.79740 2.63826 2.59546 2.57815 2.59253 2.56632 2.90050 2.06802 2.07086 2.07218 2.06673 2.90860 2.06790 2.07217 2.07248 2.06784 2.68548 2.67657 2.07760 2.08376 2.08422 2.03773 2.16614 2.20590 2.19194 2.19716 2.03911 2.02959 2.01382 2.04218 2.08589 2.06585 2.01533 2.05285 2.01863 2.05036 2.09720 2.01399 2.02189 2.04674 2.09116 2.05913 2.01280 2.04832 2.02277 2.05571 2.09300 2.01315 2.04624 2.12319 2.11152 2.04212 2.03633 2.20295 2.12029 2.11267 2.04979 2.08624 2.06397 2.13297 1.81573 1.93004 1.92891 1.94385 1.94118 1.90330 0.00891 -3.13785 3.11525 1.02643 -1.08284 2.31181 -0.14745 0.11559 -2.36322 -0.67212 2.54066 -2.04103 1.17176 2.32434 -0.14822 0.14602 -2.33072 -0.87515 2.32649 -2.26623 0.93541 -3.06015 0.01076 -3.05864 0.01644 3.04583 -0.02944 -3.13163 0.01534 -2.60410 0.00440 0.01623 2.62473 -2.60841 0.00053 0.00296 2.61190 -0.06510 3.04529 -3.13286 -0.02247 -0.01693 3.11934 -3.12747 0.00881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000273 0.000048 0.004330 0.001095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.403319e-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 R27 R28 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 13 15 15 15 13 14 15 7 8 11 9 10 12 11 12 12 14 8 16 17 18 19 10 20 21 22 23 13 14 24 25 26 1.8089 1.3766 1.4795 1.4808 1.4907 1.3951 1.4787 1.4803 1.3961 1.3736 1.3644 1.3719 1.3583 1.535 1.0943 1.0958 1.0965 1.0936 1.5393 1.0943 1.0965 1.0967 1.0942 1.421 1.4162 1.0994 1.1026 1.1028 -DE/DX = 0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 14 7 8 9 10 11 12 3 3 8 8 16 3 3 7 7 18 4 4 10 10 20 4 4 9 9 22 3 3 5 4 4 5 1 1 11 2 2 6 2 2 2 24 24 25 2 3 3 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 11 11 12 12 12 14 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 5 13 13 5 6 6 11 14 14 6 13 13 24 25 26 25 26 26 116.781 124.1079 126.4071 125.6029 125.9194 116.8203 116.2833 115.3745 117.0157 119.5066 118.3492 115.4865 117.6176 115.6555 117.4614 120.1622 115.4056 115.8406 117.2817 119.8195 117.9647 115.3294 117.368 115.8915 117.7673 119.93 115.3498 117.2462 121.6611 120.9706 116.9972 116.6732 126.2316 121.4486 121.051 117.4768 119.5375 118.2721 122.1899 104.0228 110.5792 110.508 111.378 111.2254 109.0669 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 15 15 14 14 14 11 11 11 11 7 7 8 8 12 12 12 12 9 9 10 10 12 12 11 11 14 14 12 12 16 16 17 17 20 20 21 21 3 3 5 5 1 1 11 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 14 14 15 15 15 7 7 8 8 11 11 11 11 9 9 10 10 12 12 12 12 11 11 12 12 12 12 14 14 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 6 13 24 25 26 16 17 18 19 5 13 5 13 20 21 22 23 5 6 5 6 3 13 4 6 4 5 2 13 18 19 18 19 22 23 22 23 1 14 1 14 2 6 2 0.4371 -179.798 178.4954 58.8192 -62.044 132.4362 -8.4962 6.6341 -135.4055 -38.4084 145.5728 -116.8533 67.1279 133.1261 -8.5587 8.4085 -133.512 -50.0413 133.3318 -129.7846 53.5885 -175.3877 0.6603 -175.2875 0.9754 174.5229 -1.7506 -179.3498 0.8948 -149.2088 0.247 0.9203 150.3761 -149.446 0.0334 0.164 149.6434 -3.7492 174.4993 -179.621 -1.3724 -0.9435 178.8148 -179.1994 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 215.57549999999992 AuxInfo=1/0/N:15,7,8,9,10,13,11,14,12,1,5,6,3,4,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,11.2,12.2/rA:26ClONNN2N2CCCCC3C3C3C3CHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;s3s5;s4s5s6;s1s11;s2s6s13;s2;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.894363 0.000000 3.048579 4.799665 0.000000 5.841261 4.742583 4.778925 0.000000 3.996112 4.124812 2.389369 2.389570 0.000000 3.987839 2.359710 4.206984 2.392626 2.445578 0.000000 4.293599 6.066786 1.489683 5.244834 3.028241 5.219985 0.000000 3.194070 5.477177 1.491518 5.897950 3.577803 5.246912 1.518530 0.000000 6.849645 5.971475 5.285533 1.490811 3.062239 3.636365 5.591443 6.520073 0.000000 6.851487 5.347248 5.949363 1.490822 3.618426 3.084773 6.522704 7.193839 1.518047 0.000000 2.721057 3.627135 1.416806 3.634018 1.374912 2.801180 2.548591 2.542183 4.404405 4.808145 0.000000 4.434399 3.585391 3.632088 1.421629 1.374627 1.381623 4.380370 4.777780 2.544043 2.545776 2.348307 0.000000 1.692245 2.351869 2.456469 4.153070 2.431265 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23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22405 0.97447 1.00923 1.09191 0.91298 1.79991 1.78687 1.80236 0.22672 0.22791 0.22743 0.89674 0.72959 0.91786 0.84213 0.58859 0.95018 1.13229 0.85937 0.94767 0.87883 1.01192 1.15478 1.28548 0.18199 0.32214 0.46442 1.15958 0.83052 0.85686 0.81555 0.93805 0.94760 1.08777 0.09673 0.06286 0.33875 1.15960 0.83052 0.86120 0.79802 0.95829 0.91778 1.09202 0.10791 0.02413 0.34081 1.15969 0.83038 0.88112 0.73590 1.13291 0.89928 0.91217 0.30485 -0.12059 0.30589 1.15966 0.83041 0.87687 0.73598 0.97393 1.05557 0.92508 0.02057 0.16720 0.32759 1.17429 0.81432 0.75217 0.60334 0.83769 0.90718 0.89980 0.08107 0.15141 0.17920 1.17430 0.81431 0.75141 0.60630 0.88644 0.86879 0.88752 0.13355 0.13446 0.16914 1.17430 0.81433 0.75225 0.60262 0.85490 0.89179 0.89750 0.08048 0.15779 0.17749 1.17430 0.81433 0.75205 0.60112 0.89238 0.85777 0.89446 0.11195 0.13190 0.17352 1.17440 0.81406 0.77598 0.26005 0.89810 0.85690 0.79609 0.04064 -0.09325 0.20755 1.17442 0.81432 0.77934 0.33103 0.86379 0.86508 0.79872 0.21591 0.04196 0.22417 1.17414 0.81400 0.73004 0.67603 0.91251 0.82637 0.92910 0.09648 0.02184 0.28564 1.17438 0.81402 0.78406 0.17911 0.81063 0.92033 0.80934 -0.02325 0.03342 0.18717 1.17436 0.81426 0.75587 0.67077 0.86525 0.78694 0.98633 0.15736 0.09288 0.20025 0.51430 0.24753 0.51033 0.23662 0.51285 0.23867 0.51406 0.24240 0.51448 0.24838 0.51115 0.24021 0.51220 0.24478 0.51450 0.24855 0.51520 0.25195 0.51278 0.24410 0.51386 0.24772 -0.5362 -1.2146 -0.0152 1.3278 -83.7798 -82.9689 -94.4339 -6.4253 0.5111 -8.0346 3.2811 4.0920 -7.3730 -6.4253 0.5111 -8.0346 27.7842 -49.1334 1.2627 -19.6136 -29.1084 -0.2876 8.0345 -13.8135 1.7057 6.5485 -1790.3116 -2580.7265 -179.7158 -83.8565 -19.6534 -11.7705 93.5592 -16.9957 112.1415 -746.5161 -370.5910 -511.9804 39.0831 -3.7946 -7.3020 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 0 215.57549999999992 AuxInfo=1/0/N:15,7,8,9,10,13,11,14,12,1,5,6,3,4,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,11.2,12.2/rA:26ClONNN2N2CCCCC3C3C3C3CHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;s3s5;s4s5s6;s1s11;s2s6s13;s2;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.020275 0.000000 3.118700 4.852574 0.000000 5.922404 4.716750 4.717513 0.000000 4.103458 4.159061 2.363784 2.353737 0.000000 4.089902 2.362978 4.189361 2.355999 2.440621 0.000000 4.436939 6.135533 1.480750 5.142669 2.965599 5.178725 0.000000 3.382302 5.616248 1.490665 5.853075 3.565722 5.267406 1.534983 0.000000 6.935310 5.969072 5.255354 1.478725 3.052741 3.636514 5.481666 6.477703 0.000000 6.936823 5.320215 5.933640 1.480272 3.618967 3.080835 6.442780 7.182636 1.539291 0.000000 2.823794 3.679085 1.395090 3.597599 1.373552 2.797657 2.540803 2.576225 4.389719 4.802149 0.000000 4.529305 3.589866 3.596870 1.396067 1.364435 1.371924 4.309286 4.761618 2.557199 2.562203 2.332276 0.000000 1.808937 2.397410 2.459008 4.113686 2.432030 2.428986 3.773745 3.305934 5.155876 5.160861 1.421019 2.720467 0.000000 2.814355 1.376633 3.719742 3.581126 2.782526 1.358273 4.932788 4.644274 4.797927 4.398809 2.425265 2.318919 1.416188 0.000000 4.496113 1.479509 6.139864 4.880182 5.013813 2.716470 7.356082 6.978064 6.137696 5.149866 4.857121 4.088292 3.736447 2.433002 0.000000 5.191158 6.998740 2.186088 5.774702 3.680670 5.990715 1.094326 2.282186 5.864859 6.965683 3.364089 5.043736 4.620085 5.788225 8.220447 0.000000 4.982648 6.264645 2.206249 4.658715 2.785219 5.030870 1.095814 2.270332 5.013003 6.028522 2.771065 4.033053 4.048887 5.003712 7.358314 1.852125 0.000000 3.337244 5.402615 2.222592 5.900419 3.787880 5.192198 2.260735 1.096529 6.714997 7.299549 2.833612 4.815549 3.307563 4.530684 6.727327 3.178092 2.561050 0.000000 3.582102 6.203482 2.197682 6.829045 4.496167 6.116041 2.288924 1.093643 7.395910 8.103818 3.406640 5.692043 3.956046 5.359510 7.630353 2.623475 3.192911 1.851327 0.000000 7.757343 6.877142 5.848332 2.189670 3.730931 4.519648 5.818842 6.940841 1.094277 2.289557 5.102909 3.383935 5.981386 5.686282 7.027351 6.156271 5.193406 7.135753 7.893914 0.000000 6.750465 6.104458 4.883507 2.208043 2.963967 3.912848 5.144778 6.204457 1.096530 2.270415 4.190623 2.803083 5.059655 4.894591 6.428438 5.366516 4.856473 6.614306 7.022075 1.851084 0.000000 6.754718 5.007769 6.042124 2.210546 3.884306 3.016870 6.751229 7.386594 2.268280 1.096693 4.887818 2.812009 5.069747 4.225658 4.771084 7.234843 6.502632 7.578058 8.222756 3.187560 2.564417 0.000000 7.758773 5.896880 6.867163 2.191612 4.513166 3.747915 7.309468 8.038256 2.290756 1.094239 5.701571 3.389995 5.987952 5.104532 5.507247 7.875189 6.791143 8.056175 9.002417 2.629404 3.190519 1.851399 0.000000 4.823275 2.045959 6.897422 5.978364 6.002683 3.786435 8.163982 7.628179 7.233258 6.221279 5.694657 5.154595 4.443201 3.296643 1.099419 9.035456 8.228531 7.332042 8.190158 8.126098 7.500397 5.795663 6.539586 0.000000 5.021398 2.133426 6.367681 4.558180 5.004224 2.670755 7.433711 7.139320 5.909019 4.872233 5.031928 3.962928 4.067062 2.729331 1.102606 8.358247 7.275462 6.775282 7.901251 6.683135 6.377770 4.698007 5.056187 1.818852 0.000000 5.012193 2.132720 6.352719 4.654279 5.038391 2.708267 7.585698 7.374288 5.740674 4.639945 5.051583 4.009541 4.083622 2.751023 1.102848 8.359904 7.607253 7.264613 8.024081 6.689990 5.969268 4.074715 5.023122 1.817397 1.796242 0.000000 0.6319892 0.4570412 0.2721669 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34277 LenC2= 6155 LenP2D= 20248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.51D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1102.63163699618 -1102.66109527392 -0.029458277741 -1102.77208267797 -0.110987404056 -1102.77610632406 -0.004023646087 -1102.79988183161 -0.023775507555 -1102.80130995616 -0.001428124547 -1102.80137814032 -0.000068184159 -1102.80139564983 -0.000017509515 -1102.80139688430 -0.000001234470 -1102.80153358253 -0.000136698224 -1102.80153377841 -0.000000195882 -1102.80153360770 0.000000170714 -1102.80153388352 -0.000000275819 -1102.80153389117 -0.000000007660 -1102.80153389165 -0.000000000470 -1102.80153389168 -0.000000000031 -1102.80153389168 -0.000000000004 -1102.80153389 17 1.098949332265e+03 -4.781690924329e+03 1.485225296216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.10972800e-01 -4.77874396e-01 -5.98589496e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.026975744 0.052152856 0.001433037 0.009955838 0.004476192 0.000256668 0.006428906 -0.011732902 -0.009002739 0.006594836 0.014709097 0.012310242 0.002463151 -0.006521770 0.000307562 -0.004517455 0.001635165 -0.001194171 -0.010646189 -0.001118514 0.002688559 0.000951478 0.015380859 0.001908769 -0.012625000 -0.001944115 -0.004182141 0.006094251 -0.012140766 -0.004160043 -0.010516295 -0.003819591 0.007042823 0.001430242 0.007604677 -0.006621110 -0.021564449 -0.043281308 -0.001042428 -0.022809903 -0.007292417 -0.000127097 0.005675164 0.006399110 -0.000265993 0.002122906 0.003090714 0.001582158 0.006540691 -0.002886784 -0.001782502 -0.000495843 -0.006922389 -0.002711416 -0.003047537 -0.000797811 0.001291733 0.002316471 -0.002641135 -0.001350741 0.006056320 0.004056330 0.002031501 -0.000384247 0.007258063 0.002496108 -0.003255643 0.000133541 -0.001368231 0.005207501 -0.005677586 0.000064991 0.000345309 -0.004830888 -0.002545520 0.000703755 -0.005288629 0.002939984 0.052152856 0.010579916 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1102.81356049398 -1102.81359068274 -0.000030188759 -1102.81359042195 0.000000260788 -1102.81359098257 -0.000000560616 -1102.81359100046 -0.000000017891 -1102.81359101056 -0.000000010096 -1102.81359101092 -0.000000000365 -1102.81359101099 -0.000000000070 -1102.81359101101 -0.000000000013 -1102.81359101 9 1.098694921454e+03 -4.765569233724e+03 1.477362667094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 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 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0.07451 0.01984 0.28151 1.17440 0.81404 0.78369 0.20226 0.80662 0.91775 0.80619 -0.02201 0.01509 0.18942 1.17438 0.81429 0.75308 0.67486 0.87931 0.76727 0.97945 0.16770 0.09149 0.20345 0.51427 0.24464 0.50988 0.23359 0.51189 0.24429 0.51401 0.23767 0.51444 0.24444 0.51085 0.24201 0.51144 0.24722 0.51440 0.24442 0.51335 0.25306 0.50990 0.24851 0.51068 0.25393 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 Cl O N N N N C C C C C C C C C H H H H H H H H H H H -0.020682 -0.245750 -0.129412 -0.078353 -0.054472 -0.072839 -0.401844 -0.418638 -0.404182 -0.402729 0.275036 -0.107861 -0.416664 0.312537 -0.505267 0.241095 0.256534 0.243828 0.248325 0.241119 0.247144 0.241341 0.241172 0.233585 0.241585 0.235391 0.00000 -5.10260496e-01 -7.19106300e-01 -4.55156635e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2970 -1.8278 -0.1157 2.2442 -84.4521 -82.6902 -94.2068 -7.8268 0.3474 -7.6176 2.6642 4.4262 -7.0904 -7.8268 0.3474 -7.6176 21.3383 -60.2492 -5.2481 -24.8844 -34.1213 -2.2197 4.9183 -16.7815 -2.6611 4.9645 -1840.2757 -2585.0759 -181.4577 -93.9245 -39.0771 -19.8633 83.9468 -32.8346 92.4683 -747.9252 -379.9791 -512.7630 37.8451 -5.0532 -6.6291 0 -1102.813591 6.718E-9 9.552E-5 1.9807815,3.2907621,-5.2715436,-5.8190684,0.258259,-5.6635109 C01 [X(C9H11Cl1N4O1)] -0.5102605 -0.7191063 -0.0455157 @ 0.000119678 0.000159282 0.000044988 0.000322366 0.000071105 0.000048053 -0.000055069 -0.000019591 -0.000015534 0.000003652 0.000051642 -0.000104218 0.000135975 0.000000442 0.000004667 0.000095773 0.000191823 -0.000020445 0.000104184 0.000072253 0.000046708 -0.000040163 -0.000080300 0.000031748 0.000031605 -0.000063110 0.000009218 -0.000024438 0.000033707 0.000006685 -0.000055975 -0.000156364 -0.000159064 -0.000108512 -0.000012079 0.000218759 -0.000071456 0.000094525 0.000022041 -0.000374168 -0.000373442 -0.000096513 -0.000046852 0.000122202 0.000003379 -0.000037572 -0.000005860 -0.000027296 -0.000019209 -0.000029680 -0.000008163 0.000008278 0.000012363 -0.000012766 -0.000004939 0.000010862 -0.000010382 0.000002918 -0.000017196 0.000002726 0.000001834 0.000019876 -0.000001836 0.000020393 0.000007690 0.000002651 -0.000006155 -0.000012407 0.000003176 0.000004435 -0.000003250 0.000006247 -0.000005637 -0.000035050 -0.000018426 -0.000000943 -0.000039442 0.000023598 215.57549999999992 AuxInfo=1/0/N:15,7,8,9,10,13,11,14,12,1,5,6,3,4,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,11.2,12.2/rA:26ClONNN2N2CCCCC3C3C3C3CHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;s3s5;s4s5s6;s1s11;s2s6s13;s2;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000202761 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H11ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 215.57549999999992 0 1 AuxInfo=1/0/N:15,7,8,9,10,13,11,14,12,1,5,6,3,4,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,11.2,12.2/rA:26ClONNN2N2CCCCC3C3C3C3CHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;s3s5;s4s5s6;s1s11;s2s6s13;s2;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10326.inp" -scrdir="/scratch/" chk=000202761-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 000202761 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 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000369 0.000097 0.011575 0.003663 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.659121e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1086.6980061051 180 416 180 59 59 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 26 26 26 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 0 215.57549999999992 AuxInfo=1/0/N:15,7,8,9,10,13,11,14,12,1,5,6,3,4,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,11.2,12.2/rA:26ClONNN2N2CCCCC3C3C3C3CHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;s3s5;s4s5s6;s1s11;s2s6s13;s2;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.020276 0.000000 3.118701 4.852575 0.000000 5.922405 4.716750 4.717513 0.000000 4.103459 4.159061 2.363784 2.353738 0.000000 4.089903 2.362978 4.189361 2.355999 2.440621 0.000000 4.436940 6.135534 1.480750 5.142669 2.965599 5.178726 0.000000 3.382303 5.616249 1.490664 5.853075 3.565722 5.267407 1.534982 0.000000 6.935311 5.969072 5.255354 1.478725 3.052741 3.636514 5.481666 6.477703 0.000000 6.936823 5.320215 5.933640 1.480271 3.618967 3.080836 6.442780 7.182635 1.539291 0.000000 2.823795 3.679085 1.395090 3.597599 1.373552 2.797658 2.540803 2.576225 4.389720 4.802149 0.000000 4.529305 3.589866 3.596869 1.396067 1.364434 1.371924 4.309286 4.761617 2.557199 2.562203 2.332275 0.000000 1.808937 2.397410 2.459009 4.113686 2.432030 2.428986 3.773746 3.305935 5.155876 5.160861 1.421019 2.720466 0.000000 2.814355 1.376634 3.719742 3.581125 2.782526 1.358273 4.932788 4.644274 4.797927 4.398808 2.425265 2.318919 1.416188 0.000000 4.496113 1.479508 6.139864 4.880181 5.013812 2.716469 7.356082 6.978064 6.137696 5.149865 4.857121 4.088291 3.736447 2.433002 0.000000 5.191159 6.998740 2.186087 5.774701 3.680669 5.990715 1.094325 2.282186 5.864859 6.965683 3.364088 5.043735 4.620086 5.788225 8.220447 0.000000 4.982648 6.264646 2.206249 4.658715 2.785219 5.030871 1.095814 2.270332 5.013004 6.028522 2.771065 4.033053 4.048888 5.003712 7.358314 1.852124 0.000000 3.337244 5.402615 2.222591 5.900419 3.787880 5.192197 2.260735 1.096529 6.714997 7.299548 2.833612 4.815548 3.307562 4.530684 6.727326 3.178092 2.561050 0.000000 3.582102 6.203483 2.197682 6.829046 4.496167 6.116041 2.288924 1.093644 7.395911 8.103818 3.406640 5.692043 3.956047 5.359510 7.630353 2.623476 3.192911 1.851327 0.000000 7.757344 6.877142 5.848333 2.189671 3.730931 4.519649 5.818843 6.940841 1.094277 2.289557 5.102910 3.383935 5.981387 5.686282 7.027351 6.156271 5.193406 7.135753 7.893915 0.000000 6.750466 6.104458 4.883507 2.208043 2.963968 3.912849 5.144778 6.204457 1.096530 2.270415 4.190623 2.803083 5.059655 4.894590 6.428438 5.366516 4.856474 6.614306 7.022075 1.851084 0.000000 6.754719 5.007769 6.042125 2.210545 3.884307 3.016870 6.751229 7.386594 2.268280 1.096694 4.887818 2.812009 5.069747 4.225658 4.771084 7.234843 6.502632 7.578057 8.222757 3.187560 2.564417 0.000000 7.758773 5.896880 6.867163 2.191612 4.513166 3.747915 7.309469 8.038255 2.290756 1.094239 5.701571 3.389995 5.987951 5.104532 5.507246 7.875189 6.791143 8.056175 9.002417 2.629404 3.190519 1.851399 0.000000 4.823275 2.045959 6.897423 5.978364 6.002683 3.786435 8.163983 7.628180 7.233259 6.221279 5.694657 5.154595 4.443201 3.296644 1.099420 9.035456 8.228532 7.332042 8.190158 8.126098 7.500397 5.795663 6.539586 0.000000 5.021398 2.133425 6.367681 4.558180 5.004224 2.670755 7.433712 7.139320 5.909019 4.872232 5.031928 3.962928 4.067061 2.729332 1.102606 8.358247 7.275462 6.775282 7.901251 6.683135 6.377769 4.698007 5.056186 1.818853 0.000000 5.012193 2.132720 6.352720 4.654279 5.038391 2.708266 7.585699 7.374288 5.740675 4.639945 5.051583 4.009541 4.083622 2.751023 1.102848 8.359904 7.607254 7.264613 8.024081 6.689991 5.969268 4.074715 5.023122 1.817397 1.796242 0.000000 C9H11ClN4O 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 0 215.57549999999992 AuxInfo=1/0/N:15,7,8,9,10,13,11,14,12,1,5,6,3,4,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,11.2,12.2/rA:26ClONNN2N2CCCCC3C3C3C3CHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;s3s5;s4s5s6;s1s11;s2s6s13;s2;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6319891 0.4570411 0.2721669 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34277 LenC2= 6155 LenP2D= 20248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.51D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1102.64791503398 -1102.67178968877 -0.023874654788 -1102.78197619917 -0.110186510404 -1102.78221979761 -0.000243598440 -1102.81221006389 -0.029990266280 -1102.81328616499 -0.001076101095 -1102.81336914200 -0.000082977016 -1102.81338525503 -0.000016113027 -1102.81338644206 -0.000001187033 -1102.81358514573 -0.000198703664 -1102.81358534739 -0.000000201658 -1102.81358525568 0.000000091707 -1102.81358546621 -0.000000210527 -1102.81358547251 -0.000000006306 -1102.81358547308 -0.000000000568 -1102.81358547311 -0.000000000029 -1102.81358547314 -0.000000000035 -1102.81358547 17 1.098694890165e+03 -4.765569061652e+03 1.477362579909e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662819. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.81D-15 1.23D-09 XBig12= 3.84D+02 1.17D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.81D-15 1.23D-09 XBig12= 1.39D+02 2.37D+00. 78 vectors produced by pass 2 Test12= 8.81D-15 1.23D-09 XBig12= 8.24D-01 1.66D-01. 78 vectors produced by pass 3 Test12= 8.81D-15 1.23D-09 XBig12= 6.22D-04 3.52D-03. 59 vectors produced by pass 4 Test12= 8.81D-15 1.23D-09 XBig12= 1.30D-07 3.28D-05. 10 vectors produced by pass 5 Test12= 8.81D-15 1.23D-09 XBig12= 1.29D-11 2.56D-07. 3 vectors produced by pass 6 Test12= 8.81D-15 1.23D-09 XBig12= 1.78D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 384 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.960 -0.686 171.962 -4.232 1.252 75.111 352.451 9.058 314.191 -23.701 3.759 125.299 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1242.400S Tue Nov 7 10:19:36 2017 -100.70167 -18.80347 -14.02950 -14.02654 -14.00108 -13.99769 -10.00837 -10.00390 -9.99127 -9.95913 -9.94709 -9.94623 -9.94532 -9.94406 -9.94208 -9.18033 -7.00653 -6.99230 -6.99167 -0.99085 -0.93744 -0.91764 -0.88256 -0.81536 -0.78940 -0.72234 -0.67610 -0.65842 -0.62731 -0.57705 -0.57461 -0.55029 -0.53824 -0.49840 -0.49667 -0.46625 -0.45546 -0.45238 -0.44487 -0.41963 -0.40663 -0.38323 -0.37949 -0.34745 -0.34712 -0.33367 -0.32599 -0.32174 -0.31693 -0.31501 -0.30838 -0.29796 -0.27250 -0.26634 -0.26372 -0.22928 -0.21069 -0.20589 -0.18585 -0.05181 -0.04580 -0.01345 0.04342 0.04896 0.05278 0.06412 0.07378 0.08680 0.08727 0.09980 0.10222 0.10462 0.10857 0.14532 0.15364 0.16599 0.17766 0.19050 0.20284 0.20650 0.20869 0.21452 0.21745 0.22701 0.22981 0.23722 0.24756 0.25173 0.25408 0.25943 0.26403 0.27276 0.27891 0.28295 0.29328 0.30150 0.30940 0.32251 0.33054 0.34299 0.35050 0.36458 0.37428 0.37835 0.38146 0.39182 0.39268 0.40965 0.42409 0.42704 0.43969 0.45107 0.47742 0.49088 0.49617 0.51659 0.52638 0.56686 0.58677 0.61506 0.63915 0.66469 0.68567 0.70291 0.71534 0.71923 0.73749 0.76195 0.76335 0.79218 0.81891 0.82445 0.83832 0.84565 0.85638 0.86765 0.87944 0.89180 0.90660 0.96318 0.98420 1.00033 1.02938 1.03615 1.05165 1.05791 1.08067 1.09471 1.09622 1.12167 1.13958 1.17163 1.20937 1.22571 1.24314 1.28677 1.34117 1.40691 1.47082 1.50862 1.77202 5.89057 5.91427 5.94089 8.86320 22.31681 22.44431 22.46056 22.46956 22.51739 22.55248 22.56855 22.57415 22.70275 31.47503 31.50983 31.55304 31.56989 41.54448 217.77183 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 Cl O N N N N C C C C C C C C C H H H H H H H H H H H -0.020683 -0.245757 -0.129443 -0.078331 -0.054524 -0.072856 -0.401856 -0.418584 -0.404198 -0.402685 0.275128 -0.108002 -0.416585 0.312580 -0.505273 0.241114 0.256531 0.243817 0.248307 0.241128 0.247129 0.241343 0.241141 0.233586 0.241582 0.235390 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N N N N C C C C C C C C C -0.020683 -0.245757 -0.129443 -0.078331 -0.054524 -0.072856 0.095790 0.073540 0.084059 0.079799 0.275128 -0.108002 -0.416585 0.312580 0.205286 0.00000 -7.31403726e-01 -4.87409485e-01 8.37776719e-02 1.97960147e+02 -6.86190451e-01 1.71961663e+02 -4.23198169e+00 1.25180042e+00 7.51106931e+01 -6.5709 -2.8836 -0.0015 -0.0009 -0.0001 7.8942 50.1403 65.6062 82.4803 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.1186 65.5953 82.4668 90.0083 122.6879 139.8682 142.1517 160.0510 167.1924 177.9141 238.7347 260.2236 273.4727 318.9894 349.1951 374.6727 422.4593 474.6565 503.7068 613.1336 648.3984 679.7705 688.5639 751.4406 773.1058 792.8732 797.0255 829.1616 894.8294 914.9866 930.9237 955.1010 997.7433 1001.8566 1024.7474 1053.6130 1094.2656 1095.0525 1100.4255 1101.5261 1111.4841 1119.3587 1121.0315 1136.3085 1140.7349 1149.7045 1218.3017 1255.7195 1303.6954 1328.3083 1417.1440 1444.9736 1449.5412 1463.1708 1463.9893 1464.5174 1471.1804 1479.0353 1488.8318 1519.6235 1527.6664 3003.5073 3076.4043 3080.8394 3084.2509 3088.3854 3106.4924 3144.3532 3179.5603 3185.4156 3195.6460 3201.3892 5.4882 3.1294 3.0422 4.1725 1.8411 2.1926 2.1403 2.8085 4.4486 4.9005 6.9600 4.0290 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