Gaussian 09 GINC-KIMIK2021 CBGUSER 000230636 EM64L-G09RevD.01 4-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 203.56479999999993 0 1 AuxInfo=1/0/N:12,11,9,14,8,7,13,10,1,5,6,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:25ClON2N2NN2C3C3CC3CCC3C3HHHHHHHHHHH/rB:;;;;;s3;s2s3;s2;s4s5s7;s8;s9;s1s6s7;s4s6;s9;s9;s11;s11;s11;s12;s12;s12;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22022.inp" -scrdir="/scratch/" chk=000230636.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 000230636 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 16 14 14 14 14 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 9 11 11 11 12 12 12 14 13 8 9 7 8 10 14 10 24 25 13 14 10 13 11 12 15 16 17 18 19 20 21 22 23 1.7187 1.3655 1.4764 1.411 1.3059 1.3769 1.3627 1.3845 1.0113 1.0118 1.3625 1.3612 1.4472 1.4041 1.4903 1.5136 1.1038 1.1021 1.1022 1.1032 1.1001 1.0965 1.0987 1.0992 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 10 10 10 24 13 3 3 10 2 2 3 2 2 2 12 12 15 4 4 5 8 8 8 17 17 18 9 9 9 20 20 21 1 1 6 4 4 6 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 9 8 14 24 25 25 14 10 13 13 3 11 11 12 15 16 15 16 16 5 7 7 17 18 19 18 19 19 20 21 22 21 22 22 6 7 7 6 23 23 118.602 123.5267 117.6735 118.2338 118.153 116.2013 116.6466 118.547 125.4929 115.5016 118.4101 108.6021 132.9721 102.8168 108.111 107.8084 113.6417 113.6473 110.2573 117.0428 120.9975 121.8475 111.3989 111.1323 112.1917 106.3923 107.9354 107.5194 111.1933 111.5449 111.4208 108.0052 107.8861 106.5777 116.6352 119.5236 123.8401 125.3219 117.1954 117.481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 8 8 7 7 14 14 10 10 24 24 25 25 14 14 13 13 3 3 13 13 3 3 10 10 2 2 2 3 3 3 2 2 2 15 15 15 16 16 16 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 9 9 9 7 7 8 8 10 10 14 14 10 10 10 10 13 13 14 14 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 11 12 15 16 10 13 2 11 5 7 6 23 4 7 4 7 1 7 4 23 4 5 4 5 1 6 1 6 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 -3.9652 177.2888 -176.6202 -56.1488 63.0394 129.65 -58.4922 178.0551 -3.5693 -175.0304 1.1877 -1.1625 179.3352 -162.4048 21.4115 -13.5629 170.2535 -178.5198 1.1031 0.0389 179.5399 172.4844 -11.4813 -0.1754 175.859 6.5149 -173.0978 178.5919 -1.0207 42.7802 -75.6722 163.9154 -135.7123 105.8353 -14.5771 -179.7772 -59.1457 59.8275 63.6329 -175.7356 -56.7624 -63.5445 57.087 176.0602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30707 LenC2= 5563 LenP2D= 18458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.68D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00586 0.00673 0.01097 0.01781 0.01813 0.01840 0.01895 0.02095 0.02136 0.02192 0.02367 0.03187 0.03346 0.03932 0.05438 0.05652 0.05673 0.05823 0.05943 0.07334 0.07508 0.11152 0.13467 0.13721 0.15981 0.16001 0.16002 0.16010 0.16034 0.16157 0.16278 0.16461 0.19545 0.22487 0.23334 0.23871 0.24951 0.24993 0.25060 0.25191 0.25885 0.27299 0.28649 0.31436 0.33268 0.33284 0.33364 0.33451 0.33461 0.33607 0.33796 0.33861 0.34095 0.34340 0.35527 0.36961 0.38921 0.43580 0.45573 0.46035 0.46694 0.47857 0.49233 0.50585 0.51619 0.51695 0.53376 0.66143 RFO step: Lambda=-1.28463978D-07. 1 2 0.00058642 0.00000041 0.00000025 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 3.47377 2.61333 2.82320 2.65045 2.47179 2.58775 2.56934 2.59191 1.92403 1.92257 2.54467 2.57425 2.74514 2.67052 2.85173 2.88207 2.08769 2.08983 2.08257 2.08688 2.08187 2.08845 2.08519 2.08465 2.06551 2.05380 2.18760 2.03462 2.07701 2.07270 2.12436 2.03191 2.05058 2.24150 1.98277 2.08833 1.94093 2.25364 1.85892 1.89091 1.89082 1.97259 1.96295 1.88492 2.06500 2.13963 2.07854 1.91740 1.91828 1.93497 1.88847 1.92148 1.88235 1.91451 1.93805 1.93547 1.89160 1.89104 1.89196 2.02510 2.07887 2.17836 2.19717 2.04532 2.04063 -0.08650 3.07861 -3.04067 -0.91367 1.12703 2.22980 -1.06006 3.05147 -0.11839 3.13193 -0.01516 -0.03169 3.12270 -3.04535 0.10154 -0.04586 3.10103 -3.07706 0.01987 0.03021 -3.12415 3.07113 -0.07600 0.05616 -3.09097 0.03835 -3.05730 3.03644 -0.05921 0.63299 -1.44306 2.76071 -2.48225 1.72488 -0.35453 -3.13613 -1.04572 1.05897 1.07271 -3.12006 -1.01537 -1.06736 1.02305 3.12774 0.00013 -0.00001 0.00003 -0.00004 -0.00004 -0.00008 0.00002 0.00001 0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00006 -0.00005 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00004 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00004 -0.00001 -0.00014 -0.00011 -0.00004 0.00011 0.00010 0.00000 -0.00002 -0.00005 -0.00001 0.00007 -0.00013 0.00009 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00003 0.00002 -0.00021 0.00007 0.00004 -0.00015 0.00000 0.00010 -0.00004 0.00017 -0.00012 -0.00006 0.00006 -0.00004 -0.00002 -0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00002 0.00012 -0.00003 -0.00010 0.00000 -0.00008 -0.00013 0.00002 0.00005 0.00014 -0.00015 0.00002 0.00004 0.00000 0.00000 0.00009 0.00003 -0.00016 0.00014 -0.00007 -0.00003 0.00009 -0.00009 0.00025 -0.00003 -0.00005 -0.00006 -0.00019 -0.00026 0.00013 -0.00029 0.00037 0.00001 -0.00024 0.00040 -0.00017 0.00017 -0.00056 -0.00022 -0.00023 -0.00004 0.00026 -0.00038 0.00009 -0.00026 0.00016 -0.00020 0.00009 -0.00010 0.00004 -0.00015 0.00105 0.00108 0.00103 0.00144 0.00146 0.00142 -0.00006 -0.00013 0.00001 -0.00002 -0.00010 0.00005 -0.00001 -0.00009 0.00006 0.00034 0.00000 0.00013 -0.00007 -0.00003 -0.00017 0.00000 -0.00003 0.00001 0.00000 -0.00008 -0.00006 0.00004 0.00003 0.00003 0.00005 -0.00002 -0.00002 -0.00002 0.00001 0.00003 0.00003 0.00002 0.00002 -0.00004 0.00024 0.00008 -0.00001 0.00005 0.00005 -0.00012 0.00003 0.00015 -0.00011 -0.00006 0.00006 0.00009 -0.00015 0.00012 -0.00005 -0.00004 -0.00003 0.00000 0.00000 0.00002 0.00006 -0.00008 0.00006 -0.00014 0.00013 0.00004 -0.00003 -0.00007 0.00019 0.00000 -0.00005 -0.00004 -0.00004 -0.00006 0.00006 -0.00007 0.00000 -0.00001 -0.00007 0.00008 -0.00007 -0.00018 -0.00020 -0.00019 -0.00024 -0.00054 -0.00070 0.00085 0.00099 0.00010 0.00015 -0.00015 0.00035 0.00027 0.00023 0.00013 0.00008 -0.00022 -0.00045 0.00029 -0.00021 -0.00042 -0.00038 -0.00028 -0.00023 0.00036 0.00058 0.00022 0.00044 -0.00113 -0.00114 -0.00105 -0.00126 -0.00126 -0.00117 -0.00007 0.00000 -0.00011 -0.00007 0.00000 -0.00011 -0.00005 0.00002 -0.00009 0.00059 0.00004 0.00012 -0.00020 -0.00014 -0.00021 0.00012 0.00007 0.00001 -0.00002 -0.00013 -0.00008 0.00011 -0.00009 0.00012 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00003 0.00003 0.00015 0.00004 -0.00010 0.00005 -0.00002 -0.00001 0.00032 -0.00023 -0.00012 0.00012 0.00004 -0.00017 0.00009 -0.00006 0.00000 -0.00002 0.00002 -0.00002 0.00014 0.00003 -0.00018 0.00006 -0.00022 0.00000 0.00006 0.00002 0.00007 0.00004 0.00002 -0.00001 -0.00004 -0.00004 0.00003 0.00009 -0.00023 0.00014 -0.00008 -0.00010 0.00017 -0.00016 0.00008 -0.00023 -0.00025 -0.00031 -0.00073 -0.00096 0.00099 0.00070 0.00047 0.00016 -0.00039 0.00075 0.00010 0.00040 -0.00043 -0.00013 -0.00045 -0.00049 0.00055 -0.00059 -0.00033 -0.00064 -0.00012 -0.00043 0.00045 0.00048 0.00026 0.00029 -0.00008 -0.00006 -0.00001 0.00018 0.00020 0.00025 -0.00013 -0.00013 -0.00009 -0.00009 -0.00010 -0.00006 -0.00006 -0.00007 -0.00003 3.47436 2.61337 2.82332 2.65024 2.47166 2.58754 2.56945 2.59198 1.92404 1.92255 2.54454 2.57418 2.74524 2.67042 2.85185 2.88209 2.08768 2.08982 2.08255 2.08688 2.08187 2.08848 2.08517 2.08463 2.06548 2.05383 2.18775 2.03465 2.07692 2.07275 2.12434 2.03189 2.05090 2.24127 1.98266 2.08845 1.94097 2.25347 1.85901 1.89085 1.89082 1.97257 1.96297 1.88490 2.06514 2.13966 2.07836 1.91747 1.91806 1.93497 1.88853 1.92151 1.88243 1.91455 1.93807 1.93546 1.89157 1.89100 1.89199 2.02519 2.07865 2.17850 2.19709 2.04522 2.04080 -0.08667 3.07869 -3.04090 -0.91392 1.12672 2.22907 -1.06101 3.05246 -0.11769 3.13240 -0.01500 -0.03208 3.12345 -3.04525 0.10194 -0.04630 3.10090 -3.07751 0.01938 0.03076 -3.12474 3.07080 -0.07665 0.05604 -3.09140 0.03880 -3.05682 3.03670 -0.05892 0.63291 -1.44312 2.76070 -2.48207 1.72508 -0.35428 -3.13626 -1.04585 1.05888 1.07262 -3.12016 -1.01543 -1.06743 1.02298 3.12771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000023 0.002029 0.000586 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.136044e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 9 11 11 11 12 12 12 14 13 8 9 7 8 10 14 10 24 25 13 14 10 13 11 12 15 16 17 18 19 20 21 22 23 1.8382 1.3829 1.494 1.4026 1.308 1.3694 1.3596 1.3716 1.0182 1.0174 1.3466 1.3622 1.4527 1.4132 1.5091 1.5251 1.1048 1.1059 1.1021 1.1043 1.1017 1.1052 1.1034 1.1031 1.093 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 8 7 10 10 10 24 13 3 3 10 2 2 3 2 2 2 12 12 15 4 4 5 8 8 8 17 17 18 9 9 9 20 20 21 1 1 6 4 4 6 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 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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 9 9 8 8 8 8 8 7 7 14 14 10 10 24 24 25 25 14 14 13 13 3 3 13 13 3 3 10 10 2 2 2 3 3 3 2 2 2 15 15 15 16 16 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 8 9 9 9 7 7 8 8 10 10 14 14 10 10 10 10 13 13 14 14 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 11 12 15 16 10 13 2 11 5 7 6 23 4 7 4 7 1 7 4 23 4 5 4 5 1 6 1 6 17 18 19 17 18 19 20 21 22 20 21 22 20 21 -4.9563 176.3914 -174.2175 -52.3495 64.5738 127.758 -60.7367 174.8364 -6.7831 179.4461 -0.8689 -1.8155 178.9176 -174.4859 5.8178 -2.6276 177.676 -176.3024 1.1383 1.7307 -179.0008 175.9627 -4.3547 3.2178 -177.0996 2.1973 -175.1705 173.9754 -3.3923 36.2676 -82.6814 158.1772 -142.2227 98.8282 -20.3131 -179.687 -59.9154 60.6745 61.4619 -178.7664 -58.1765 -61.1554 58.6163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 203.56479999999993 AuxInfo=1/0/N:12,11,9,14,8,7,13,10,1,5,6,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:25ClON2N2NN2C3C3CC3CCC3C3HHHHHHHHHHH/rB:;;;;;s3;s2s3;s2;s4s5s7;s8;s9;s1s6s7;s4s6;s9;s9;s11;s11;s11;s12;s12;s12;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.234014 0.000000 3.093341 2.294946 0.000000 4.479797 5.958215 3.720517 0.000000 5.175891 4.723568 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5.584320 2.120020 2.721290 5.904377 4.043619 6.420655 4.029181 2.769290 1.105893 4.551010 4.158198 2.199588 5.215751 6.650077 1.788427 0.000000 4.456010 2.502736 3.332319 6.049814 5.236150 5.668906 4.022392 2.149821 3.977015 4.996414 1.102050 4.710289 4.551378 6.266533 4.513045 4.326613 0.000000 2.909916 2.844170 3.126979 5.754614 5.490466 4.701812 3.553355 2.152172 4.196627 4.848350 1.104331 5.066234 3.570033 5.622930 4.301469 4.786810 1.787275 0.000000 3.375905 3.309733 2.750590 4.533249 4.308536 4.008899 2.783426 2.162243 4.596584 3.711529 1.101677 5.728345 3.070668 4.585504 4.818973 4.788406 1.806212 1.783011 0.000000 6.981250 3.392227 4.861389 8.275409 6.545318 8.431597 6.213520 4.585562 2.164105 6.950057 5.775021 1.105159 7.153928 8.872545 2.555889 2.546437 5.767965 6.067708 6.676469 0.000000 6.922690 2.671396 4.673586 8.204517 6.410547 8.378677 6.072763 4.012476 2.179920 6.838779 4.892485 1.103433 7.066280 8.820225 3.118728 2.550094 4.582168 5.301635 5.828483 1.791095 0.000000 6.128053 2.675415 4.620274 8.302447 6.876239 8.012904 5.965478 3.959611 2.177841 6.996012 4.826298 1.103148 6.675631 8.681660 2.552670 3.113516 4.766892 4.875998 5.861797 1.790501 1.789692 0.000000 4.810126 7.483928 5.249577 2.097939 4.447134 2.097282 3.852919 6.166181 7.923209 3.306862 6.302842 9.435015 3.284425 1.093021 7.524002 7.719912 7.242399 6.571507 5.508386 9.946251 9.911084 9.764892 0.000000 5.313566 3.921716 2.378671 3.272221 1.018154 4.729294 2.601556 3.286405 3.848944 2.066905 4.339552 5.234340 3.984676 4.383642 3.996659 3.084074 4.807323 5.217140 4.219111 5.601447 5.446477 6.013401 5.332300 0.000000 6.133229 5.627613 3.784401 2.530544 1.017379 4.711822 3.355678 4.796628 5.604963 2.063725 5.603795 6.999975 4.459596 3.879288 5.640327 4.829606 6.135046 6.461515 5.178355 7.308004 7.206099 7.776088 4.567314 1.777873 0.000000 0.9069111 0.3927180 0.3075239 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30707 LenC2= 5558 LenP2D= 18418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.69D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1064.61676512163 -1064.63139195983 -0.014626838196 -1064.82199626566 -0.190604305828 -1064.84872081480 -0.026724549147 -1064.86463022394 -0.015909409140 -1064.86724697467 -0.002616750728 -1064.86737196247 -0.000124987798 -1064.86741260170 -0.000040639230 -1064.86741679585 -0.000004194153 -1064.86756412662 -0.000147330768 -1064.86756413723 -0.000000010615 -1064.86756420656 -0.000000069323 -1064.86756437283 -0.000000166276 -1064.86756438937 -0.000000016533 -1064.86756438988 -0.000000000516 -1064.86756438990 -0.000000000015 -1064.86756438991 -0.000000000015 -1064.86756438989 0.000000000020 -1064.86756439 18 1.061160881501e+03 -4.493680836117e+03 1.372734095329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73223376e+00 1.03873904e+00 -2.77544486e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.016816960 -0.043654631 0.009450080 0.008083075 -0.002435231 0.003863701 -0.009759185 0.005829796 0.003720386 0.001087466 0.003256828 0.000221233 0.001322259 -0.011832820 -0.004460309 -0.001197118 -0.000957608 0.000420428 0.010583168 0.008275237 -0.005816047 0.003843690 0.002690369 -0.003693715 0.002264612 -0.002422571 0.004130243 -0.012062712 0.001627329 0.003595074 -0.009475551 0.000094190 0.016127914 0.008908886 0.000084725 -0.003596869 -0.032134702 0.031169398 -0.009672617 0.003807411 0.001285081 -0.001111482 -0.000133373 0.002251897 -0.002706866 -0.000134154 0.000724865 -0.004147176 0.002269078 0.002296779 -0.002866444 -0.000179616 -0.000432100 -0.002197697 -0.001634763 -0.000183450 -0.000916966 0.002149138 0.001197158 -0.005353132 -0.000618163 0.003797412 0.001654132 -0.001400692 -0.003620648 -0.000305144 0.006497083 -0.000313544 0.000195611 0.009959913 -0.002528911 0.003192122 -0.008862709 0.003800450 0.000273539 0.043654631 0.008985594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1064.87940745680 -1064.87942421510 -0.000016758298 -1064.87942411844 0.000000096661 -1064.87942428182 -0.000000163380 -1064.87942430866 -0.000000026839 -1064.87942431183 -0.000000003167 -1064.87942431206 -0.000000000236 -1064.87942431209 -0.000000000026 -1064.87942431209 0.000000000002 -1064.87942431 9 1.060817710351e+03 -4.471457398932e+03 1.361857846334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 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 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 -100.702184 -18.813512 -14.028228 -14.015036 -14.008207 -14.006010 -10.022725 -9.999367 -9.997914 -9.968580 -9.967185 -9.964252 -9.911966 -9.902146 -9.181135 -7.006721 -6.993628 -6.992670 -0.998319 -0.926693 -0.872361 -0.861725 -0.810134 -0.762837 -0.729345 -0.699688 -0.674122 -0.617050 -0.586732 -0.583320 -0.532912 -0.519942 -0.492566 -0.488192 -0.448438 -0.443062 -0.435841 -0.412390 -0.402919 -0.398668 -0.380018 -0.371662 -0.363104 -0.349778 -0.345696 -0.333588 -0.315152 -0.308812 -0.300581 -0.273058 -0.268915 -0.257794 -0.252267 -0.236412 -0.206824 -0.195578 -0.071544 -0.053931 -0.035111 -0.018667 0.045973 0.055106 0.076101 0.082719 0.094365 0.104932 0.117827 0.134871 0.139197 0.148432 0.152475 0.157519 0.162855 0.166538 0.171984 0.184493 0.186990 0.198660 0.215251 0.222600 0.239853 0.240714 0.249041 0.259490 0.265995 0.269829 0.274331 0.277480 0.281327 0.291798 0.302606 0.322657 0.330496 0.344653 0.349002 0.362824 0.384578 0.389108 0.393445 0.408038 0.425068 0.433893 0.444370 0.459174 0.479428 0.486383 0.501559 0.509882 0.513137 0.535316 0.566603 0.585942 0.610730 0.630305 0.636680 0.655298 0.693273 0.700044 0.702742 0.708251 0.751846 0.763436 0.787198 0.808352 0.821535 0.842344 0.846684 0.864470 0.881384 0.896377 0.929157 0.935927 0.963840 0.989459 1.016242 1.034376 1.062626 1.068580 1.082175 1.086826 1.106909 1.130447 1.148827 1.191706 1.213849 1.250111 1.273182 1.304282 1.412186 1.443714 1.517361 1.691878 5.895606 5.913161 5.941323 8.827524 22.317785 22.407790 22.470547 22.487471 22.544925 22.608638 22.616556 22.665590 31.444671 31.512127 31.528484 31.556076 41.502553 217.730569 137.016843 29.115909 22.045865 22.045102 22.045257 22.045836 15.958461 15.956439 15.956312 15.955021 15.956162 15.959722 15.954935 15.956432 21.398188 20.479308 20.496955 20.497872 2.484911 1.814576 1.977273 2.066965 2.175540 2.694090 1.716055 1.867348 1.513460 1.796332 1.914350 1.573066 1.756287 1.477569 1.604507 1.704309 1.497186 1.250207 1.354612 1.478127 1.217768 1.105872 1.187491 1.889612 1.330872 1.334061 1.263227 1.457062 1.368721 2.065549 1.527067 2.103582 2.347161 2.035436 1.977017 1.903266 1.990217 1.747486 1.821325 1.941052 2.013325 2.785029 2.147970 1.401044 2.123560 1.210957 1.202505 1.270255 1.327585 1.624554 1.460738 1.480268 1.268463 1.230794 1.312859 1.393428 1.442683 1.286353 1.462004 1.525729 1.332832 1.744828 1.307064 1.615924 1.580889 1.260511 1.350969 1.542446 1.446110 1.461991 1.689052 1.546785 1.695816 1.982540 1.581074 2.030143 1.888320 1.875179 1.920589 2.521314 2.057570 2.568077 2.019054 2.395369 2.030253 2.060817 2.100463 2.541968 2.392541 2.903641 2.567623 2.707081 3.530024 2.288311 2.580283 2.320395 2.154297 2.062538 2.667439 2.637347 2.323721 2.298554 2.732746 2.707640 2.720068 2.578912 2.876588 2.848978 2.618969 2.810887 2.869455 2.856146 2.598421 2.954595 2.977912 3.023870 2.815242 2.825626 2.576526 2.612352 2.673043 2.961648 2.642985 2.685532 3.052667 2.910482 2.811843 2.833584 2.698059 3.580796 4.015570 4.112380 4.061685 5.267803 16.517395 16.573591 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0.00003 0.00253 0.00002 -0.00006 0.00019 0.00035 -0.00010 -0.00019 -0.00011 -0.00055 0.00072 0.00065 0.00108 -0.00002 0.00025 -0.00005 0.00065 0.00027 0.00001 0.00000 -0.00034 0.00506 0.00860 -0.01247 0.00359 -0.00280 -0.00661 -0.01472 -0.00630 0.00094 -0.03460 -0.00279 0.03912 -0.04881 -0.00575 0.06491 -0.09989 -0.04690 -0.00611 -0.02918 -0.01820 -0.01488 -0.01247 0.03727 -0.00355 0.00044 -0.00287 0.00402 0.00076 -0.00492 0.00217 0.00977 0.02205 0.00637 0.04440 -0.01122 0.03199 -0.00925 -0.03163 -0.02204 -0.06431 0.12349 0.01431 -0.58676 0.22628 0.79788 -1.35646 -0.37597 -0.95555 0.28092 -0.22978 0.00371 0.35880 0.05654 -0.20942 0.06912 -0.29802 0.16242 0.18100 0.36602 -0.23473 -0.30733 -0.74121 -0.36794 0.21158 0.04156 -0.11631 0.24831 -0.10873 0.15226 -0.32850 0.09265 -0.35390 0.06635 -0.09559 -0.13929 -0.17833 0.06027 0.00802 -0.24322 0.25237 -0.05326 0.06257 0.39581 0.06491 -0.03780 0.01206 -0.03025 -0.15950 0.07616 0.02468 0.15380 -0.20506 0.14102 -0.01747 0.12248 -0.05808 0.03573 -0.44162 1.11830 -0.55046 0.08467 0.82063 0.13263 -0.07824 0.43683 0.75992 0.27768 1.13775 0.75449 -1.11337 -0.61779 0.47176 1.29997 -0.11734 0.26989 -0.43812 -0.48767 -0.07825 -0.05435 -0.08196 0.19802 -0.13938 -0.30767 0.21290 -0.17951 0.08068 0.01225 -0.09273 0.47556 -0.15754 0.15896 -0.61301 0.09393 -0.00550 -0.03516 0.00850 -0.04947 -0.02609 0.01769 -0.03635 -0.00312 0.04374 -0.00690 -0.01511 -0.02461 -0.01663 0.01265 -0.00650 -0.01735 0.00423 -0.00958 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 H 1S 2S 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 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 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 H 1S|2S|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 0.74384 1.22400 0.97486 1.00997 1.09159 0.91541 1.79952 1.78671 1.80102 0.22742 0.22868 0.22778 0.88314 0.71743 0.89709 0.88726 0.66745 0.95392 1.13239 0.85930 0.95275 0.88894 1.05906 1.26099 1.10068 0.24163 0.45747 0.28416 1.15948 0.83063 0.85409 0.74650 0.94254 0.97554 1.08552 -0.05406 0.32220 0.26168 1.15973 0.83037 0.88637 0.72723 0.96028 1.07596 0.90348 0.00971 0.19360 0.30080 1.15906 0.83134 0.82141 0.73702 0.99963 0.98747 1.16679 0.18547 0.22789 0.49314 1.15972 0.83036 0.88635 0.72175 0.97468 1.07668 0.89282 -0.03207 0.16110 0.28251 1.17426 0.81415 0.75552 0.29980 0.84567 0.90594 0.86297 -0.02507 -0.05739 0.21452 1.17456 0.81414 0.79098 0.30328 0.79218 0.75799 0.92211 -0.00152 0.17349 0.11824 1.17445 0.81421 0.75225 0.59706 0.89949 0.96608 0.70685 0.05942 0.18823 0.06803 1.17443 0.81409 0.77770 0.27014 0.88476 0.86962 0.78926 0.01022 0.10132 0.18506 1.17417 0.81431 0.72759 0.70219 0.95021 0.94338 0.85265 0.21747 0.21555 0.14125 1.17421 0.81435 0.72565 0.68661 0.85743 0.93585 0.92821 0.11351 0.23016 0.21007 1.17442 0.81407 0.74818 0.62921 0.88920 0.80980 0.83198 0.07203 0.07451 0.23938 1.17444 0.81427 0.78197 0.47452 0.96756 0.82774 0.76887 0.14699 0.19791 0.20683 0.51177 0.25217 0.51408 0.27523 0.50473 0.24525 0.50012 0.23317 0.50618 0.24459 0.50700 0.28053 0.50868 0.26199 0.50835 0.25801 0.51473 0.23688 0.48524 0.17765 0.48713 0.18013 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O N N N N C C C C C C C C H H H H H H H H H H H -0.037091 -0.237362 -0.124121 -0.047535 -0.609222 0.046096 0.209634 0.154547 -0.226068 0.123415 -0.738769 -0.676034 -0.282784 -0.361098 0.236052 0.210689 0.250021 0.266710 0.249231 0.212471 0.229328 0.233638 0.248397 0.337112 0.332742 0.00000 1.72242784e+00 1.33680139e+00 -1.53395567e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3780 3.3978 -0.3899 5.5555 -89.4998 -88.7323 -85.9488 -1.9262 -3.0962 -2.3211 -1.4395 -0.6720 2.1115 -1.9262 -3.0962 -2.3211 29.9253 72.0798 -19.4427 18.4250 17.5880 -27.8200 7.1700 13.2334 -22.7123 -4.5500 -3032.8284 -964.9161 -486.6805 3.0133 -86.1459 -52.3062 98.5970 -10.0635 149.2296 -769.4385 -615.3354 -249.3922 65.7633 8.3579 -4.3920 0 -1064.8794243 6.056E-9 4.211E-5 -1.0702277,-0.4996227,1.5698503,-1.4320469,-2.3019824,-1.7256745 C01 [X(C8H11Cl1N4O1)] 1.7224278 1.3368014 -0.1533956 @ 0.000076874 -0.000100636 0.000043252 -0.000042297 0.000016095 0.000018409 -0.000030445 -0.000116469 0.000033312 0.000086882 0.000001491 -0.000026747 0.000000779 -0.000019655 0.000013497 0.000036897 0.000029523 -0.000050532 0.000081669 0.000098580 0.000011970 0.000039560 0.000009713 -0.000053241 0.000020290 0.000011888 -0.000009807 -0.000147425 -0.000012352 -0.000026111 -0.000026345 0.000012072 0.000013369 -0.000009382 0.000004951 -0.000015861 -0.000115409 0.000087794 -0.000026711 -0.000024419 -0.000037142 0.000106851 -0.000000373 -0.000004009 0.000007856 -0.000002807 -0.000005812 -0.000000418 -0.000007336 0.000005700 0.000001194 0.000008591 -0.000001607 -0.000006906 -0.000004768 0.000005444 0.000012417 0.000016838 -0.000003798 -0.000005948 0.000002854 0.000004647 0.000000696 0.000001843 -0.000003968 0.000004348 0.000018924 0.000003763 -0.000031149 0.000012034 0.000010815 -0.000008094 0.000006971 0.000002974 -0.000005646 203.56479999999993 AuxInfo=1/0/N:12,11,9,14,8,7,13,10,1,5,6,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:25ClON2N2NN2C3C3CC3CCC3C3HHHHHHHHHHH/rB:;;;;;s3;s2s3;s2;s4s5s7;s8;s9;s1s6s7;s4s6;s9;s9;s11;s11;s11;s12;s12;s12;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000230636 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H11ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.56479999999993 0 1 AuxInfo=1/0/N:12,11,9,14,8,7,13,10,1,5,6,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:25ClON2N2NN2C3C3CC3CCC3C3HHHHHHHHHHH/rB:;;;;;s3;s2s3;s2;s4s5s7;s8;s9;s1s6s7;s4s6;s9;s9;s11;s11;s11;s12;s12;s12;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22693.inp" -scrdir="/scratch/" chk=000230636-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 000230636 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 16 14 14 14 14 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 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 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 (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| 0.000208 0.000050 0.057744 0.012872 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.428475e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 983.9023827237 170 392 170 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.56479999999993 AuxInfo=1/0/N:12,11,9,14,8,7,13,10,1,5,6,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:25ClON2N2NN2C3C3CC3CCC3C3HHHHHHHHHHH/rB:;;;;;s3;s2s3;s2;s4s5s7;s8;s9;s1s6s7;s4s6;s9;s9;s11;s11;s11;s12;s12;s12;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.395924 0.000000 3.219838 2.326626 0.000000 4.595082 5.982803 3.714218 0.000000 5.240606 4.666312 2.768864 2.353345 0.000000 2.713846 5.832805 3.764995 2.424001 4.144990 0.000000 2.811371 3.653991 1.402556 2.475568 2.434941 2.446023 0.000000 3.380474 1.382913 1.308017 4.762893 3.794762 4.524486 2.408402 0.000000 5.090930 1.493974 2.732324 6.288231 4.720447 6.384594 4.115725 2.462418 0.000000 4.117099 4.678670 2.440963 1.369378 1.371580 2.773698 1.452663 3.534126 4.950667 0.000000 3.388019 2.387375 2.545440 5.207669 4.656061 4.626399 3.074689 1.509070 3.784649 4.197093 0.000000 6.282151 2.419265 4.221926 7.809207 6.160585 7.837540 5.612939 3.715447 1.525124 6.465339 4.779669 0.000000 1.838240 4.509275 2.535363 2.760615 3.663997 1.346580 1.413176 3.230414 5.092032 2.398194 3.476952 6.520700 0.000000 3.981551 6.396755 4.156677 1.359634 3.574989 1.362236 2.760186 5.089490 6.835457 2.321567 5.312543 8.345882 2.302463 0.000000 4.554489 2.119238 2.620899 6.032947 4.742232 5.927568 3.857714 2.683337 1.104756 4.777311 4.070656 2.205517 4.664758 6.457762 0.000000 5.584320 2.120019 2.721289 5.904377 4.043618 6.420654 4.029181 2.769289 1.105893 4.551009 4.158197 2.199589 5.215750 6.650076 1.788427 0.000000 4.456010 2.502736 3.332319 6.049814 5.236150 5.668907 4.022392 2.149821 3.977016 4.996414 1.102050 4.710289 4.551378 6.266534 4.513045 4.326612 0.000000 2.909916 2.844171 3.126979 5.754614 5.490467 4.701812 3.553356 2.152173 4.196628 4.848351 1.104331 5.066234 3.570033 5.622931 4.301469 4.786810 1.787275 0.000000 3.375906 3.309733 2.750590 4.533249 4.308536 4.008899 2.783427 2.162242 4.596584 3.711530 1.101677 5.728344 3.070669 4.585505 4.818973 4.788405 1.806212 1.783011 0.000000 6.981250 3.392228 4.861389 8.275409 6.545318 8.431597 6.213521 4.585563 2.164105 6.950058 5.775021 1.105159 7.153928 8.872546 2.555890 2.546438 5.767966 6.067709 6.676469 0.000000 6.922690 2.671396 4.673586 8.204516 6.410546 8.378677 6.072763 4.012476 2.179920 6.838779 4.892485 1.103433 7.066280 8.820226 3.118728 2.550094 4.582168 5.301635 5.828483 1.791094 0.000000 6.128052 2.675414 4.620274 8.302446 6.876239 8.012903 5.965478 3.959611 2.177841 6.996012 4.826298 1.103148 6.675630 8.681660 2.552670 3.113516 4.766891 4.875998 5.861796 1.790502 1.789692 0.000000 4.810127 7.483928 5.249578 2.097939 4.447134 2.097282 3.852918 6.166182 7.923209 3.306862 6.302842 9.435015 3.284426 1.093021 7.524002 7.719912 7.242399 6.571507 5.508387 9.946252 9.911084 9.764892 0.000000 5.313567 3.921717 2.378672 3.272222 1.018154 4.729294 2.601556 3.286405 3.848944 2.066905 4.339552 5.234339 3.984676 4.383643 3.996659 3.084074 4.807324 5.217141 4.219111 5.601448 5.446477 6.013401 5.332301 0.000000 6.133230 5.627614 3.784402 2.530544 1.017379 4.711822 3.355678 4.796628 5.604962 2.063725 5.603795 6.999974 4.459596 3.879288 5.640327 4.829605 6.135046 6.461516 5.178355 7.308004 7.206099 7.776088 4.567314 1.777873 0.000000 C8H11ClN4O 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 0 203.56479999999993 AuxInfo=1/0/N:12,11,9,14,8,7,13,10,1,5,6,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:25ClON2N2NN2C3C3CC3CCC3C3HHHHHHHHHHH/rB:;;;;;s3;s2s3;s2;s4s5s7;s8;s9;s1s6s7;s4s6;s9;s9;s11;s11;s11;s12;s12;s12;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9069110 0.3927180 0.3075239 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= 6105 NPrTT= 30707 LenC2= 5558 LenP2D= 18418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.69D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1064.64009971101 -1064.62171181941 0.018387891597 -1064.82175051413 -0.200038694721 -1064.85954048766 -0.037789973523 -1064.87670237219 -0.017161884535 -1064.87921825247 -0.002515880279 -1064.87932449827 -0.000106245796 -1064.87935943320 -0.000034934934 -1064.87936888963 -0.000009456426 -1064.87937825535 -0.000009365717 -1064.87937829281 -0.000000037469 -1064.87937838984 -0.000000097026 -1064.87937847371 -0.000000083870 -1064.87937848434 -0.000000010631 -1064.87937848516 -0.000000000821 -1064.87937848525 -0.000000000085 -1064.87937848526 -0.000000000017 -1064.87937848526 0.000000000007 -1064.87937849 18 1.060817979298e+03 -4.471457819851e+03 1.361858079343e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147947. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.18D-15 1.28D-09 XBig12= 4.04D+02 1.29D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.18D-15 1.28D-09 XBig12= 1.42D+02 2.53D+00. 75 vectors produced by pass 2 Test12= 8.18D-15 1.28D-09 XBig12= 9.80D-01 1.79D-01. 75 vectors produced by pass 3 Test12= 8.18D-15 1.28D-09 XBig12= 9.48D-04 2.95D-03. 53 vectors produced by pass 4 Test12= 8.18D-15 1.28D-09 XBig12= 2.02D-07 4.49D-05. 8 vectors produced by pass 5 Test12= 8.18D-15 1.28D-09 XBig12= 2.16D-11 5.69D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.28D-09 XBig12= 1.79D-15 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 363 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.636 -5.632 139.779 4.155 0.623 79.485 345.201 -7.990 291.485 19.112 6.900 126.142 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1089.700S Thu Jan 4 04:51:15 2018 -100.70216 -18.81351 -14.02823 -14.01503 -14.00821 -14.00601 -10.02272 -9.99936 -9.99791 -9.96858 -9.96718 -9.96426 -9.91197 -9.90214 -9.18112 -7.00670 -6.99361 -6.99265 -0.99832 -0.92669 -0.87236 -0.86172 -0.81013 -0.76283 -0.72935 -0.69969 -0.67412 -0.61705 -0.58673 -0.58332 -0.53291 -0.51994 -0.49257 -0.48819 -0.44844 -0.44306 -0.43584 -0.41239 -0.40292 -0.39867 -0.38002 -0.37166 -0.36311 -0.34978 -0.34570 -0.33359 -0.31515 -0.30881 -0.30058 -0.27305 -0.26890 -0.25779 -0.25226 -0.23641 -0.20682 -0.19558 -0.07155 -0.05393 -0.03512 -0.01867 0.04597 0.05511 0.07611 0.08272 0.09437 0.10493 0.11783 0.13487 0.13921 0.14845 0.15249 0.15755 0.16285 0.16654 0.17199 0.18449 0.18699 0.19863 0.21524 0.22261 0.23987 0.24074 0.24911 0.25951 0.26604 0.26985 0.27434 0.27748 0.28133 0.29180 0.30261 0.32266 0.33049 0.34467 0.34900 0.36281 0.38456 0.38913 0.39346 0.40806 0.42509 0.43390 0.44437 0.45916 0.47944 0.48643 0.50159 0.50989 0.51319 0.53532 0.56661 0.58595 0.61074 0.63032 0.63668 0.65529 0.69328 0.70005 0.70276 0.70825 0.75185 0.76344 0.78720 0.80835 0.82154 0.84233 0.84668 0.86446 0.88139 0.89641 0.92917 0.93593 0.96383 0.98946 1.01625 1.03435 1.06263 1.06858 1.08218 1.08684 1.10690 1.13045 1.14884 1.19174 1.21386 1.25011 1.27320 1.30429 1.41230 1.44374 1.51737 1.69188 5.89564 5.91316 5.94129 8.82754 22.31779 22.40779 22.47055 22.48747 22.54493 22.60864 22.61655 22.66559 31.44467 31.51213 31.52849 31.55608 41.50255 217.73059 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O N N N N C C C C C C C C H H H H H H H H H H H -0.037099 -0.237378 -0.124263 -0.047629 -0.609206 0.046031 0.209618 0.154764 -0.226158 0.123499 -0.738721 -0.676021 -0.282781 -0.361016 0.236061 0.210707 0.250019 0.266677 0.249188 0.212470 0.229333 0.233637 0.248408 0.337119 0.332740 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 Cl O N N N N C C C C C C C C -0.037099 -0.237378 -0.124263 -0.047629 0.060653 0.046031 0.209618 0.154764 0.220610 0.123499 0.027164 -0.000581 -0.282781 -0.112608 0.00000 1.73901363e+00 1.27642805e+00 3.52149080e-01 1.87636104e+02 -5.63190031e+00 1.39779471e+02 4.15479605e+00 6.22901257e-01 7.94853991e+01 -14.4030 -8.5564 -4.2402 -0.0016 0.0020 0.0025 35.6240 47.7133 61.4597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6059 47.5054 61.4437 67.7822 95.6062 113.0357 151.1545 176.4456 207.2977 232.3087 249.6614 283.2222 294.1620 349.1784 371.9739 431.2761 488.9176 503.5480 515.2093 545.1875 552.2458 563.9783 577.0955 605.7170 679.9395 749.2973 772.5987 800.6579 819.1124 909.7940 914.4773 921.0928 991.7455 1010.0399 1034.3807 1043.8643 1111.1708 1134.9931 1160.9301 1204.0629 1243.9779 1256.6242 1292.2498 1323.7746 1354.1389 1374.8534 1392.1014 1401.4333 1440.2489 1450.3029 1453.5491 1463.6954 1470.6782 1486.0891 1498.8808 1524.3363 1598.0082 1638.7024 2996.8298 3003.8851 3004.8011 3065.4686 3094.2362 3096.3346 3108.2866 3122.1467 3176.3411 3535.2990 3693.7795 3.8196 1.3262 2.9528 2.1305 4.5674 4.2954 2.8435 2.9086 8.6339 5.4738 1.3380 5.0438 3.4291 4.1664 10.5336 3.1549 5.9044 1.4353 4.5503 2.6355 3.5184 1.2333 5.4181 6.8596 6.9690 7.6401 9.7401 1.1045 3.5100 6.3336 1.4556 5.8693 1.9453 1.7481 2.2471 1.6413 2.2560 1.4596 5.4687 4.5680 1.1801 3.2437 5.7063 3.8441 1.4692 1.9752 1.2364 1.2728 3.0098 1.0831 1.1338 1.0402 1.0674 1.0671 3.4688 4.8319 1.7849 7.4828 1.0363 1.0412 1.0532 1.1057 1.0986 1.0968 1.1022 1.1018 1.0926 1.0439 1.1052 0.0029 0.0018 0.0066 0.0058 0.0246 0.0323 0.0383 0.0534 0.2186 0.1740 0.0491 0.2384 0.1748 0.2993 0.8587 0.3457 0.8316 0.2144 0.7116 0.4615 0.6322 0.2311 1.0631 1.4828 1.8983 2.5273 3.4255 0.4172 1.3875 3.0888 0.7172 2.9339 1.1273 1.0508 1.4165 1.0537 1.6412 1.1078 4.3426 3.9019 1.0760 3.0179 5.6143 3.9689 1.5873 2.1998 1.4117 1.4729 3.6784 1.3422 1.4113 1.3130 1.3602 1.3885 4.5916 6.6150 2.6855 11.8389 5.4835 5.5355 5.6025 6.1218 6.1973 6.1952 6.2742 6.3278 6.4945 7.6869 8.8848 0.4072 0.1314 0.1742 0.7748 1.1681 0.2034 4.5347 4.2256 0.4129 2.7410 1.6194 4.0698 10.0510 8.7559 13.3869 5.3660 8.9684 192.2136 0.6855 26.0474 51.5429 1.0531 7.3706 6.9627 18.2034 12.8027 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