Gaussian 09 GINC-KIMIK2020 CBGUSER 000262471 EM64L-G09RevD.01 7-Mar-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 198.99369999999993 0 1 AuxInfo=1/0/N:11,12,6,7,8,9,10,1,2,4,5,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,12.1/rA:26ClClO1NNCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6;s2s7;s3s4s5;s8;s9;s6;s6;s7;s7;s8;s9;s4;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11317.inp" -scrdir="/scratch/" chk=000262471.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 000262471 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 35 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 12 8 9 10 6 10 19 7 10 20 8 13 14 9 15 16 11 17 12 18 21 22 23 24 25 26 1.8187 1.8147 1.2227 1.4817 1.426 1.0226 1.4792 1.4056 1.0123 1.5353 1.1204 1.1144 1.5398 1.1124 1.1226 1.5114 1.1175 1.5135 1.1159 1.1004 1.0994 1.0987 1.1003 1.0979 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 7 7 10 4 4 4 8 8 13 5 5 5 9 9 15 1 1 1 6 6 11 2 2 2 7 7 12 3 3 4 8 8 8 21 21 22 9 9 9 24 24 25 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 19 19 10 20 20 8 13 14 13 14 14 9 15 16 15 16 16 6 11 17 11 17 17 7 12 18 12 18 18 4 5 5 21 22 23 22 23 23 24 25 26 25 26 26 116.1737 113.7478 118.522 119.3735 116.8783 122.208 113.0828 108.7766 107.5564 109.0447 111.1642 107.0118 109.7369 110.1527 109.7346 110.9367 109.5859 106.6432 107.2237 108.0015 105.7135 112.8065 111.0602 111.6318 105.716 107.6317 106.1746 114.3869 110.8088 111.5612 122.4885 122.4324 115.0357 111.4475 111.4212 112.4878 107.0191 106.5244 107.6342 111.3768 111.3646 112.3243 107.0307 106.5583 107.9008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 10 10 10 19 19 19 6 6 19 19 10 10 10 20 20 20 7 7 20 20 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 1 1 1 6 6 6 17 17 17 2 2 2 7 7 7 18 18 18 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 13 14 8 13 14 3 5 3 5 9 15 16 9 15 16 3 4 3 4 1 11 17 1 11 17 1 11 17 2 12 18 2 12 18 2 12 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 -76.543 44.7579 160.3317 66.3498 -172.3493 -56.7756 -12.4116 169.931 -153.4718 28.8708 108.0562 -129.5275 -12.4126 -85.7785 36.6377 153.7527 -5.3677 172.2912 -170.767 6.8918 -60.0088 -178.7823 55.0288 178.8419 60.0684 -66.1206 61.0965 -57.677 176.134 -175.621 66.1464 -61.0062 62.4297 -55.8029 177.0445 -55.0621 -173.2946 59.5527 58.588 178.0552 -60.9736 176.9076 -63.6252 57.346 -57.2105 62.2568 -176.7721 57.2727 176.6692 -62.1713 174.4116 -66.1919 54.9676 -58.8233 60.5731 -178.2673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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= 5886 NPrTT= 28258 LenC2= 5208 LenP2D= 16650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.83D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00257 0.00315 0.00531 0.00595 0.00620 0.00865 0.00924 0.01278 0.01517 0.03620 0.03781 0.04148 0.04265 0.05294 0.05410 0.05434 0.05552 0.05665 0.05682 0.05838 0.05872 0.06078 0.09314 0.09534 0.10204 0.10276 0.12617 0.12855 0.15539 0.15769 0.15980 0.16001 0.16018 0.16028 0.16049 0.16249 0.16911 0.17087 0.18919 0.21816 0.21914 0.22436 0.22939 0.23054 0.23221 0.24756 0.25566 0.26392 0.28661 0.29118 0.30896 0.31144 0.31539 0.31738 0.31940 0.32135 0.32351 0.32777 0.33651 0.33710 0.33774 0.33863 0.33923 0.34394 0.34843 0.37606 0.43471 0.44293 0.45487 0.45850 0.85473 RFO step: Lambda=-1.61338656D-08. 1 2 3 0.00555766 0.00001740 0.00000000 0.00001311 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.65777 3.61997 2.40385 2.76008 2.63861 1.93075 2.77686 2.64045 1.92745 2.90022 2.09185 2.09288 2.92090 2.08766 2.08395 2.88275 2.08158 2.88604 2.08045 2.08257 2.09288 2.08606 2.08343 2.09155 2.08771 2.11393 2.04421 2.12329 2.10206 2.07583 2.10520 1.97892 1.85769 1.93672 1.89760 1.90360 1.88639 1.95438 1.90309 1.89993 1.91185 1.89780 1.89591 1.87383 1.88688 1.78881 1.98931 1.94041 1.96998 1.84877 1.89145 1.81050 2.01100 1.92097 1.96592 2.14465 2.13094 2.00759 1.94134 1.90952 1.93914 1.88888 1.89257 1.89101 1.93719 1.91206 1.93890 1.88563 1.89021 1.89863 -2.01365 0.07179 2.12014 1.06515 -3.13260 -1.08425 -0.03096 3.11411 -3.10689 0.03818 1.43954 -2.72501 -0.65933 -1.71679 0.40184 2.46753 -0.03901 3.09913 3.11757 -0.02747 -1.05392 3.14003 0.88960 -3.11639 1.07757 -1.17286 1.11359 -0.97564 3.05711 -3.10668 1.08589 -1.16003 1.06293 -1.02768 3.00957 -1.00657 -3.09718 0.94008 0.99474 3.08061 -1.11544 3.07659 -1.12072 0.96641 -0.97120 1.11467 -3.08138 1.02971 3.11059 -1.07450 3.09666 -1.10565 0.99245 -0.96306 1.11781 -3.06727 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00019 -0.00008 0.00008 0.00010 -0.00008 0.00001 0.00006 -0.00005 -0.00001 -0.00019 0.00000 0.00008 0.00002 0.00000 0.00005 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00010 0.00008 0.00020 -0.00008 0.00001 0.00007 -0.00026 0.00004 0.00014 0.00034 -0.00003 -0.00023 0.00018 -0.00012 0.00009 0.00002 -0.00009 -0.00009 -0.00006 0.00004 0.00010 -0.00002 0.00004 -0.00009 -0.00013 0.00006 0.00010 0.00007 -0.00014 0.00004 -0.00007 -0.00002 0.00010 -0.00001 -0.00002 0.00007 0.00003 0.00002 -0.00010 -0.00004 -0.00003 0.00004 0.00003 -0.00003 0.00002 -0.00524 -0.00494 -0.00512 -0.00198 -0.00168 -0.00186 0.00105 0.00073 -0.00236 -0.00267 -0.00202 -0.00195 -0.00208 -0.00195 -0.00188 -0.00201 -0.00088 -0.00057 -0.00095 -0.00064 -0.00102 -0.00101 -0.00090 -0.00114 -0.00114 -0.00102 -0.00104 -0.00103 -0.00092 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00019 0.00016 0.00017 0.00030 0.00032 0.00023 0.00024 0.00026 0.00018 0.00020 0.00022 0.00013 0.00056 0.00056 0.00059 0.00048 0.00048 0.00052 0.00038 0.00037 0.00041 0.00006 0.00009 -0.00005 0.00001 -0.00001 -0.00002 -0.00004 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00001 -0.00005 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00015 -0.00015 0.00010 -0.00006 0.00000 0.00005 -0.00007 -0.00027 0.00024 0.00013 0.00001 -0.00004 -0.00013 0.00007 -0.00003 0.00006 -0.00003 0.00006 0.00005 -0.00005 -0.00007 0.00008 -0.00006 0.00003 0.00005 -0.00003 -0.00014 0.00002 0.00009 -0.00002 0.00011 -0.00010 -0.00002 0.00001 0.00005 0.00003 -0.00006 -0.00003 0.00000 0.00005 -0.00004 -0.00001 0.00001 0.00001 -0.00003 -0.00286 -0.00293 -0.00300 -0.00103 -0.00110 -0.00117 0.00055 0.00030 -0.00135 -0.00161 0.00006 0.00010 0.00020 -0.00033 -0.00029 -0.00019 -0.00015 0.00010 0.00025 0.00050 0.00033 0.00031 0.00025 0.00063 0.00061 0.00054 0.00059 0.00058 0.00051 0.00055 0.00053 0.00045 0.00050 0.00048 0.00040 0.00041 0.00039 0.00032 -0.00070 -0.00074 -0.00069 -0.00062 -0.00066 -0.00061 -0.00060 -0.00064 -0.00059 0.00044 0.00047 0.00040 0.00050 0.00053 0.00046 0.00063 0.00066 0.00059 -0.00013 0.00001 0.00003 0.00011 -0.00009 -0.00001 0.00002 -0.00002 -0.00001 -0.00019 0.00001 0.00010 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00007 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00007 0.00030 -0.00014 0.00002 0.00012 -0.00033 -0.00023 0.00038 0.00047 -0.00003 -0.00027 0.00005 -0.00005 0.00007 0.00009 -0.00012 -0.00004 0.00000 -0.00001 0.00003 0.00006 -0.00001 -0.00006 -0.00008 0.00004 -0.00004 0.00009 -0.00006 0.00003 0.00004 -0.00012 0.00008 0.00000 0.00002 0.00010 -0.00002 -0.00001 -0.00010 0.00002 -0.00006 0.00003 0.00004 -0.00001 -0.00001 -0.00811 -0.00787 -0.00812 -0.00302 -0.00278 -0.00303 0.00160 0.00103 -0.00371 -0.00427 -0.00196 -0.00185 -0.00188 -0.00228 -0.00217 -0.00220 -0.00103 -0.00047 -0.00070 -0.00015 -0.00069 -0.00070 -0.00066 -0.00051 -0.00053 -0.00048 -0.00044 -0.00046 -0.00041 0.00056 0.00052 0.00046 0.00053 0.00049 0.00042 0.00060 0.00055 0.00049 -0.00041 -0.00042 -0.00046 -0.00038 -0.00040 -0.00044 -0.00040 -0.00042 -0.00046 0.00100 0.00102 0.00099 0.00099 0.00101 0.00097 0.00101 0.00103 0.00100 3.65765 3.61997 2.40388 2.76019 2.63852 1.93075 2.77688 2.64043 1.92744 2.90003 2.09187 2.09298 2.92091 2.08766 2.08396 2.88274 2.08160 2.88598 2.08045 2.08257 2.09289 2.08608 2.08344 2.09154 2.08771 2.11398 2.04413 2.12358 2.10192 2.07584 2.10532 1.97859 1.85747 1.93710 1.89807 1.90358 1.88612 1.95443 1.90305 1.90000 1.91193 1.89768 1.89587 1.87383 1.88686 1.78884 1.98937 1.94040 1.96991 1.84869 1.89149 1.81047 2.01109 1.92091 1.96594 2.14470 2.13082 2.00767 1.94134 1.90955 1.93924 1.88886 1.89256 1.89091 1.93721 1.91199 1.93893 1.88567 1.89020 1.89862 -2.02175 0.06392 2.11201 1.06213 -3.13538 -1.08729 -0.02936 3.11514 -3.11060 0.03390 1.43758 -2.72687 -0.66121 -1.71907 0.39967 2.46532 -0.04004 3.09866 3.11686 -0.02762 -1.05461 3.13933 0.88895 -3.11690 1.07704 -1.17334 1.11315 -0.97610 3.05670 -3.10612 1.08641 -1.15958 1.06346 -1.02720 3.01000 -1.00597 -3.09663 0.94057 0.99433 3.08019 -1.11590 3.07621 -1.12112 0.96597 -0.97160 1.11426 -3.08184 1.03071 3.11161 -1.07351 3.09765 -1.10464 0.99342 -0.96205 1.11885 -3.06627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.017337 0.005558 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.049041e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 12 8 9 10 6 10 19 7 10 20 8 13 14 9 15 16 11 17 12 18 21 22 23 24 25 26 1.9356 1.9156 1.2721 1.4606 1.3963 1.0217 1.4695 1.3973 1.02 1.5347 1.107 1.1075 1.5457 1.1047 1.1028 1.5255 1.1015 1.5272 1.1009 1.102 1.1075 1.1039 1.1025 1.1068 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 6 6 10 7 7 10 4 4 4 8 8 13 5 5 5 9 9 15 1 1 1 6 6 11 2 2 2 7 7 12 3 3 4 8 8 8 21 21 22 9 9 9 24 24 25 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 19 19 10 20 20 8 13 14 13 14 14 9 15 16 15 16 16 6 11 17 11 17 17 7 12 18 12 18 18 4 5 5 21 22 23 22 23 23 24 25 26 25 26 26 121.1191 117.1244 121.6553 120.4393 118.9361 120.6191 113.3838 106.438 110.9658 108.7244 109.0685 108.0823 111.9778 109.0393 108.858 109.5409 108.736 108.6274 107.3625 108.1102 102.4912 113.9792 111.1774 112.8714 105.9265 108.3721 103.7342 115.2216 110.0633 112.6387 122.8796 122.0939 115.0262 111.2306 109.4076 111.1045 108.225 108.4362 108.3467 110.9928 109.5528 111.0906 108.0384 108.301 108.7835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 10 10 10 19 19 19 6 6 19 19 10 10 10 20 20 20 7 7 20 20 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 1 1 1 6 6 6 17 17 17 2 2 2 7 7 7 18 18 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 13 14 8 13 14 3 5 3 5 9 15 16 9 15 16 3 4 3 4 1 11 17 1 11 17 1 11 17 2 12 18 2 12 18 2 12 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 -115.3736 4.1131 121.4748 61.0285 -179.4848 -62.1232 -1.774 178.4252 -178.0118 2.1874 82.4797 -156.1318 -37.7768 -98.3647 23.0238 141.3788 -2.2352 177.5673 178.6235 -1.5739 -60.3854 179.9105 50.9705 -178.5558 61.7402 -67.1999 63.8039 -55.9002 175.1597 -177.9998 62.217 -66.465 60.9012 -58.882 172.4359 -57.6722 -177.4554 53.8626 56.9944 176.506 -63.9101 176.2756 -64.2127 55.3712 -55.6456 63.8661 -176.55 58.9981 178.2234 -61.5642 177.4255 -63.3491 56.8633 -55.1794 64.046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.99369999999993 AuxInfo=1/0/N:11,12,6,7,8,9,10,1,2,4,5,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,12.1/rA:26ClClO1NNCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6;s2s7;s3s4s5;s8;s9;s6;s6;s7;s7;s8;s9;s4;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.968019 0.000000 4.525024 4.847014 0.000000 3.091283 6.247142 2.324139 0.000000 4.747222 4.030531 2.305298 2.388689 0.000000 2.705240 7.296155 2.764192 1.481728 3.725312 0.000000 6.031043 2.679131 2.800855 3.756338 1.479197 4.958093 0.000000 1.818701 7.485703 3.299622 2.517215 4.359629 1.535279 5.498673 0.000000 6.260748 1.814659 3.698002 4.657373 2.469290 5.785029 1.539809 5.958894 0.000000 3.984662 4.915476 1.222721 1.426004 1.405647 2.468404 2.490701 3.185878 3.454064 0.000000 2.700201 8.782260 4.431068 3.859770 5.808597 2.537795 6.884120 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|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|26 H 1S|2S 0.74381 1.22407 0.97368 1.01229 1.07599 0.93243 1.80253 1.78682 1.79936 0.22771 0.22878 0.22785 0.91658 0.71895 0.87743 0.97297 0.62894 0.90093 0.74381 1.22406 0.97379 1.01200 1.07869 0.92964 1.78921 1.80005 1.79937 0.22854 0.22772 0.22791 0.75008 0.88705 0.87700 0.67128 0.90982 0.90260 1.13241 0.85929 0.96754 0.83478 1.29510 1.06744 1.06061 0.43392 0.32807 0.28077 1.15924 0.83111 0.82710 0.72662 0.92250 1.06999 1.09346 0.10840 0.28202 0.34881 1.15912 0.83124 0.81757 0.71298 0.93752 1.13181 1.04812 0.11690 0.40924 0.25046 1.17435 0.81426 0.73133 0.62340 0.81049 0.92208 0.89029 0.08107 0.16763 0.15815 1.17436 0.81424 0.73065 0.63253 0.80168 0.91080 0.90835 0.07939 0.13227 0.16886 1.17447 0.81399 0.73377 0.69084 0.93975 0.72435 0.90087 0.18359 0.05398 0.13478 1.17449 0.81399 0.73532 0.68895 0.78660 0.88409 0.88975 0.11017 0.08328 0.18345 1.17447 0.81443 0.79389 0.13353 0.86112 0.81277 0.83313 0.07428 0.13219 0.09299 1.17421 0.81434 0.72536 0.66753 0.87318 0.93097 0.92494 0.12337 0.21517 0.19507 1.17422 0.81435 0.72681 0.65596 0.92759 0.88680 0.91286 0.22502 0.13797 0.19254 0.50076 0.24739 0.50830 0.24904 0.50937 0.25749 0.49725 0.22241 0.50489 0.18901 0.50658 0.20506 0.49562 0.22081 0.50023 0.20520 0.50914 0.24748 0.50943 0.26430 0.50964 0.26142 0.50923 0.24225 0.51172 0.26911 0.51040 0.26092 -1.6767 1.4414 2.6534 3.4539 -89.6153 -91.8981 -84.4939 8.4396 8.6629 -0.0666 -0.9462 -3.2290 4.1752 8.4396 8.6629 -0.0666 -83.0841 -41.2386 25.0001 11.8529 -31.8715 23.2157 -9.9504 -5.5995 8.1152 -1.2481 -5052.8876 -683.9649 -456.1774 139.3356 256.5078 67.3758 -12.1960 148.2735 -1.5756 -935.7381 -884.0240 -191.3387 -8.9201 38.4248 9.1705 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 0 198.99369999999993 AuxInfo=1/0/N:11,12,6,7,8,9,10,1,2,4,5,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,12.1/rA:26ClClO1NNCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6;s2s7;s3s4s5;s8;s9;s6;s6;s7;s7;s8;s9;s4;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.936393 0.000000 5.241819 4.733836 0.000000 3.163776 6.237936 2.344408 0.000000 5.170833 4.139843 2.336492 2.356404 0.000000 2.806237 7.314096 2.847765 1.460571 3.721726 0.000000 6.595758 2.771934 2.824300 3.724878 1.469450 4.973100 0.000000 1.935611 8.084461 3.918174 2.503595 4.661864 1.534731 5.935551 0.000000 7.041865 1.915604 3.348449 4.487738 2.499691 5.611169 1.545676 6.280287 0.000000 4.460323 4.913607 1.272062 1.396291 1.397265 2.488147 2.488383 3.556382 3.263162 0.000000 2.812366 9.330442 4.956130 3.867038 6.071822 2.566218 7.283522 1.525487 7.598352 4.852518 0.000000 6.967167 2.801102 4.414243 4.942989 3.090845 6.139218 2.594869 6.532804 1.527229 4.013210 7.932582 0.000000 3.804460 7.008102 2.322818 2.067284 3.886009 1.106960 4.901618 2.161366 5.450414 2.500329 2.821076 6.192855 0.000000 2.987109 8.122320 3.618177 2.125420 4.370416 1.107503 5.644483 2.166231 6.473466 3.230768 2.781253 7.039087 1.792473 0.000000 7.196906 2.927374 3.851688 4.435175 2.106862 5.780838 1.104740 6.763410 2.179877 3.358985 8.160278 2.844339 5.823514 6.349872 0.000000 7.047927 2.882647 2.555841 3.974120 2.103084 5.037112 1.102779 6.163596 2.168008 2.640648 7.382558 3.519727 4.766525 5.633409 1.792998 0.000000 2.425337 7.536591 3.782238 2.725785 4.476697 2.188653 5.638635 1.101526 5.722904 3.477716 2.201514 5.856617 2.560184 3.091589 6.513058 5.959060 0.000000 6.816555 2.425486 2.845580 4.321657 2.813907 5.217438 2.183737 5.802747 1.100928 3.090633 7.002422 2.199739 4.898268 6.158912 3.089513 2.464476 5.179317 0.000000 2.798553 6.624304 3.261162 1.021711 2.554836 2.130233 4.022282 2.828278 4.829038 2.119177 4.253914 5.028047 2.983449 2.532152 4.533050 4.464028 3.078432 4.845975 0.000000 4.920094 4.744732 3.247273 2.537361 1.019965 3.996405 2.156372 4.809188 3.111640 2.108181 6.288179 3.270844 4.410962 4.542862 2.359951 2.953138 4.671724 3.594326 2.308868 0.000000 2.960206 9.987861 5.833954 4.679063 6.814253 3.519981 8.035502 2.181556 8.218097 5.678548 1.102047 8.392802 3.836535 3.778969 8.903578 8.226096 2.538458 7.610144 4.938066 6.958577 0.000000 3.812859 9.144713 4.735421 4.191986 6.234432 2.849464 7.296641 2.162512 7.529342 4.920086 1.107503 8.013441 2.655082 3.177448 8.254975 7.267708 2.564600 6.811206 4.791110 6.617485 1.790112 0.000000 3.025318 9.974355 5.432966 4.173987 6.495040 2.805587 7.759132 2.181377 8.256487 5.275599 1.103898 8.652509 3.153962 2.564520 8.575874 7.799930 3.115278 7.728240 4.484035 6.658054 1.789570 1.792986 0.000000 7.612150 2.969411 5.091833 5.781333 4.098024 6.859264 3.542787 7.102316 2.180454 4.858008 8.429284 1.102505 6.838876 7.827711 3.837280 4.337250 6.304220 2.530043 5.919783 4.331493 8.803852 8.443640 9.238224 0.000000 5.967243 3.800034 4.195835 4.267656 2.805518 5.440180 2.875652 5.677757 2.165378 3.593812 7.107275 1.106799 5.634623 6.351643 3.242949 3.864990 4.986153 2.565466 4.247221 2.812101 7.502677 7.291357 7.834344 1.787801 0.000000 7.511175 2.996068 5.151845 5.494984 3.446874 6.808329 2.848866 7.278242 2.183398 4.612347 8.732601 1.104770 6.952013 7.617991 2.652818 3.834248 6.682030 3.114406 5.433035 3.400963 9.208155 8.889115 9.383491 1.789126 1.798043 0.000000 1.5780526 0.2137713 0.2047908 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= 156 156 156 156 156 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 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= 5886 NPrTT= 28258 LenC2= 5158 LenP2D= 16441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.06D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1378.97040947304 -1378.92633394446 0.044075528584 -1379.15854759078 -0.232213646318 -1379.09286088304 0.065686707734 -1379.22966604513 -0.136805162092 -1379.25208482954 -0.022418784407 -1379.25235351028 -0.000268680739 -1379.25239312475 -0.000039614471 -1379.25239888699 -0.000005762236 -1379.25255998925 -0.000161102261 -1379.25256011008 -0.000000120834 -1379.25256004081 0.000000069270 -1379.25256024102 -0.000000200211 -1379.25256025370 -0.000000012681 -1379.25256025407 -0.000000000361 -1379.25256025410 -0.000000000036 -1379.25256025410 0.000000000006 -1379.25256025 17 1.374787036157e+03 -5.060466517427e+03 1.404989821144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.59662363e-01 5.67088029e-01 1.04392742e+00 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 17 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001190404 0.035121876 0.012227982 0.028858756 -0.012490800 -0.018338342 -0.002667580 -0.038520871 -0.049544699 0.002986340 -0.003797211 -0.012441562 0.003495512 -0.011024630 -0.006839418 0.004426308 -0.012822298 0.007382469 -0.008339720 -0.004993785 -0.001588043 0.008004558 -0.023301365 -0.012712422 -0.020085327 0.003517302 0.003392541 -0.002072537 0.037295899 0.054332199 -0.010018730 -0.001821523 -0.009156576 0.001000170 0.011928857 0.003253167 0.001946367 0.010093953 0.002596572 0.001655779 0.002404317 -0.005864335 -0.000789324 0.003954713 -0.002468012 -0.002746784 0.010869109 0.006880317 -0.006116938 -0.002559404 0.007866238 0.003801425 -0.003195180 0.007672642 0.002140335 0.000859679 0.002946439 -0.003843268 0.002755153 0.006526476 0.000800468 0.001996067 -0.001943721 0.002426003 -0.004602716 -0.001219709 -0.000866632 -0.000144340 0.005157971 0.000043689 0.001143130 -0.002705619 -0.005634259 0.001485028 0.001572741 0.002785794 -0.004150961 0.003014703 0.054332199 0.013395651 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1379.26697913874 -1379.26708571173 -0.000106572984 -1379.26708493719 0.000000774537 -1379.26708641213 -0.000001474940 -1379.26718475542 -0.000098343289 -1379.26718472090 0.000000034517 -1379.26718479292 -0.000000072013 -1379.26718504832 -0.000000255405 -1379.26718505702 -0.000000008693 -1379.26718505712 -0.000000000103 -1379.26718505718 -0.000000000060 -1379.26718505716 0.000000000019 -1379.26718506 12 1.374389415941e+03 -5.017384057319e+03 1.383707119134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -100.689469 -100.676245 -18.730514 -14.032528 -14.029593 -10.030477 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0.721167 0.722949 0.752528 0.768123 0.771297 0.800831 0.810563 0.823918 0.841790 0.891300 0.904807 0.932101 0.942231 0.954972 0.968545 0.985426 1.022126 1.046184 1.051857 1.072218 1.079777 1.087448 1.105258 1.118507 1.124238 1.162009 1.177034 1.218619 1.243120 1.324462 1.429294 1.457343 1.683180 5.901842 5.915801 5.924099 5.926644 5.929543 5.941824 8.667089 8.698218 22.366288 22.455362 22.466736 22.583567 22.589024 22.614357 22.622736 31.461965 31.494181 41.552458 217.539958 217.574660 137.017113 137.017098 29.118120 22.046402 22.046119 15.960538 15.959595 15.959512 15.958023 15.958670 15.956515 15.956712 21.398155 21.398207 20.480603 20.496337 20.497166 20.480167 20.496899 20.497238 2.314059 2.220638 1.867671 2.115456 2.213683 2.359878 2.258427 1.550580 1.577181 1.698092 1.551817 1.421169 1.523636 1.266408 1.388871 1.357019 1.110653 1.185716 1.261648 1.309773 1.226287 1.437021 1.437113 1.984635 1.198262 1.367827 1.395597 1.719669 1.624476 2.314997 2.304934 2.316058 2.311972 2.110717 2.153432 2.040149 2.385116 2.449234 2.287577 1.321795 1.332537 1.273298 1.170159 1.410842 1.050431 1.176536 1.355653 1.398036 1.269530 1.078247 1.153819 1.414650 1.249339 1.334753 1.194848 1.162625 1.309837 1.527485 1.560378 1.696197 1.445100 1.276573 1.404573 1.469897 1.393794 1.762514 1.613897 1.578402 1.621689 1.424222 1.826527 1.483885 1.723348 1.954857 2.460636 2.504285 2.224135 2.590655 2.334954 2.375662 2.209627 2.635116 2.796223 2.446329 2.243707 2.543450 2.968593 2.726234 2.387117 2.666706 3.121826 3.169364 3.117277 2.805903 2.511048 2.887417 2.822583 2.910285 2.996600 2.905404 3.098453 2.928675 3.013553 3.008906 3.147304 3.116941 2.827100 2.806895 2.675129 2.723659 2.764073 2.819798 2.858025 2.822891 2.645455 2.637696 2.790610 2.780885 2.750591 2.779446 3.021517 3.517273 3.682198 5.117692 16.525926 16.525660 16.520920 16.521677 16.568683 16.571379 34.759296 34.771234 57.395837 57.413231 57.413709 57.397633 57.395212 57.373974 57.375730 80.072541 80.075203 105.846506 561.719046 561.743159 1.374389415941D+03 PT1560.300S Wed Mar 7 12:57:26 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O N N C C C C C C C H H H H H H H H H H H H H H -0.051108 -0.032631 -0.259936 -0.369240 -0.414949 -0.373037 -0.353121 -0.350395 -0.350087 0.277196 -0.644122 -0.654105 0.251851 0.242661 0.233148 0.280336 0.306093 0.288361 0.283566 0.294577 0.243386 0.226262 0.228935 0.248522 0.219163 0.228676 0.00000 -10.03048 -9.97672 -9.96117 -9.95030 -9.94567 -9.91100 -9.90174 -9.16826 -9.15502 -6.99323 -6.98102 -6.98053 -6.98031 -6.96745 -6.96723 -0.96095 -0.85969 -0.84500 -0.77777 -0.76639 -0.69840 -0.68141 -0.65603 -0.62572 -0.56336 -0.54393 -0.53221 -0.52410 -0.47192 -0.43266 -0.42567 -0.42453 -0.40854 -0.40312 -0.37717 -0.37213 -0.36397 -0.36205 -0.34866 -0.33979 -0.32717 -0.32584 -0.32103 -0.31725 -0.26392 -0.25974 -0.25018 -0.24507 -0.22249 -0.21925 -0.21478 -0.04227 -0.02626 0.00363 0.03142 0.07696 0.08661 0.09470 0.09984 0.10183 0.10898 0.11165 0.12191 0.13713 0.15121 0.15678 0.16101 0.16555 0.17359 0.18164 0.18749 0.19082 0.19528 0.20361 0.22762 0.24811 0.25000 0.25543 0.26994 0.27480 0.28122 0.29349 0.30856 0.32134 0.32422 0.33430 0.33749 0.34399 0.36186 0.37617 0.39275 0.40005 0.40964 0.43427 0.45034 0.46913 0.50124 0.50690 0.56022 0.56884 0.57991 0.61137 0.63634 0.66922 0.68979 0.70872 0.72117 0.72295 0.75253 0.76812 0.77130 0.80083 0.81056 0.82392 0.84179 0.89130 0.90481 0.93210 0.94223 0.95497 0.96854 0.98543 1.02213 1.04618 1.05186 1.07222 1.07978 1.08745 1.10526 1.11851 1.12424 1.16201 1.17703 1.21862 1.24312 1.32446 1.42929 1.45734 1.68318 5.90184 5.91580 5.92410 5.92664 5.92954 5.94182 8.66709 8.69822 22.36629 22.45536 22.46674 22.58357 22.58902 22.61436 22.62274 31.46196 31.49418 41.55246 217.53996 217.57466 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 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 -100.68947 -100.67625 -18.73051 -14.03253 -14.02959 -10.03048 -9.97672 -9.96117 -9.95030 -9.94567 -9.91100 -9.90174 -9.16826 -9.15502 -6.99323 -6.98102 -6.98053 -6.98031 -6.96745 -6.96723 -0.96095 -0.85969 -0.84500 -0.77777 -0.76639 -0.69840 -0.68141 -0.65603 -0.62572 -0.56336 -0.54393 -0.53221 -0.52410 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|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|26 H 1S|2S 0.74383 1.22405 0.97394 1.01250 1.07612 0.93857 1.80099 1.79537 1.79116 0.22809 0.22865 0.22887 0.89375 0.82088 0.76866 0.96558 0.86301 0.75705 0.74383 1.22404 0.97400 1.01224 1.07872 0.93452 1.78559 1.80019 1.80173 0.22926 0.22803 0.22801 0.69846 0.88494 0.90360 0.64251 0.93952 0.97656 1.13250 0.85924 0.96975 0.85583 1.28716 1.06107 1.03856 0.45372 0.35116 0.29960 1.15909 0.83128 0.81672 0.70070 0.93913 1.12837 1.06147 0.10479 0.37896 0.27750 1.15911 0.83127 0.81728 0.70013 0.94210 1.12143 1.05938 0.12485 0.37587 0.27537 1.17429 0.81427 0.73146 0.61261 0.82621 0.89527 0.92630 0.04756 0.09327 0.19879 1.17434 0.81425 0.73516 0.60908 0.77993 0.94490 0.90602 0.06864 0.17903 0.14119 1.17461 0.81396 0.73890 0.69519 0.90887 0.82758 0.76932 0.12651 0.13068 0.12058 1.17459 0.81397 0.73781 0.70103 0.70498 0.87503 0.93212 0.10912 0.07601 0.18899 1.17450 0.81449 0.79310 0.11438 0.85485 0.80607 0.83201 0.09209 0.12978 0.08656 1.17423 0.81436 0.72613 0.67669 0.87665 0.92958 0.91185 0.13822 0.20682 0.17637 1.17424 0.81437 0.72680 0.66682 0.92765 0.85548 0.93126 0.21717 0.10100 0.22674 0.50078 0.23782 0.51095 0.25214 0.51218 0.25583 0.50740 0.21531 0.51171 0.20501 0.51072 0.18406 0.49222 0.21337 0.49747 0.20923 0.50768 0.24647 0.50540 0.27322 0.50711 0.26152 0.50814 0.24459 0.50669 0.27434 0.50792 0.26783 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 Cl O N N C C C C C C C H H H H H H H H H H H H H H -0.111041 -0.085752 -0.308598 -0.398006 -0.406792 -0.320051 -0.352553 -0.306198 -0.313636 0.302169 -0.630893 -0.641541 0.261397 0.236908 0.231988 0.277296 0.283279 0.305219 0.294406 0.293300 0.245849 0.221387 0.231377 0.247272 0.218961 0.224252 0.00000 -9.91021537e-01 7.31525709e-01 7.67452217e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5189 1.8594 1.9507 3.6888 -97.4280 -92.1275 -82.9587 10.7017 11.8047 -3.0612 -6.5899 -1.2894 7.8793 10.7017 11.8047 -3.0612 -97.6656 -21.2713 -17.8454 6.0083 -22.4768 -15.8699 -3.5165 -1.1522 -9.1500 4.5810 -5893.7222 -638.6574 -431.6054 312.7734 358.7416 195.3037 -68.6744 182.3136 -46.8041 -1033.6273 -987.4093 -177.7469 -58.4393 63.6081 66.9535 0 -1379.2671851 5.289E-9 9.354E-6 -4.8994253,-0.9586707,5.858096,7.9564319,8.7765311,-2.2759581 C01 [X(C7H14Cl2N2O1)] -0.9910215 0.7315257 0.7674522 @ -0.000002541 -0.000007314 -0.000004445 0.000003799 0.000003913 -0.000007163 0.000002067 0.000013496 0.000017523 0.000016425 0.000009885 -0.000025304 0.000011943 0.000007800 -0.000015282 -0.000007363 0.000002275 0.000016146 -0.000000811 -0.000002953 0.000025785 -0.000001183 0.000007090 0.000014557 -0.000014133 0.000001283 0.000016505 -0.000015021 -0.000037549 -0.000012183 0.000003270 -0.000005160 -0.000001632 0.000002881 0.000004814 -0.000006847 0.000010303 -0.000001749 -0.000009970 -0.000000985 -0.000005961 -0.000008296 -0.000000451 0.000001808 -0.000001802 -0.000007578 0.000013104 0.000001608 0.000005830 -0.000004621 -0.000002275 0.000007945 0.000005864 -0.000007846 -0.000004956 0.000001548 0.000000036 0.000000369 -0.000003870 0.000006707 -0.000000574 -0.000002781 0.000000112 -0.000000155 0.000000288 -0.000005637 -0.000005995 -0.000009043 -0.000000535 -0.000003102 0.000004627 0.000003440 -0.000000854 0.000001139 0.000002332 0.000000869 0.000002066 0.000004465 198.99369999999993 AuxInfo=1/0/N:11,12,6,7,8,9,10,1,2,4,5,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,12.1/rA:26ClClO1NNCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6;s2s7;s3s4s5;s8;s9;s6;s6;s7;s7;s8;s9;s4;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000262471 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H14Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.99369999999993 0 1 AuxInfo=1/0/N:11,12,6,7,8,9,10,1,2,4,5,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,12.1/rA:26ClClO1NNCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6;s2s7;s3s4s5;s8;s9;s6;s6;s7;s7;s8;s9;s4;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9433.inp" -scrdir="/scratch/" chk=000262471-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262471 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 35 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000117 0.000043 0.079632 0.033304 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.286533e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 880.0203361367 164 368 164 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 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 0 198.99369999999993 AuxInfo=1/0/N:11,12,6,7,8,9,10,1,2,4,5,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,12.1/rA:26ClClO1NNCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6;s2s7;s3s4s5;s8;s9;s6;s6;s7;s7;s8;s9;s4;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.936393 0.000000 5.241819 4.733835 0.000000 3.163775 6.237937 2.344409 0.000000 5.170832 4.139843 2.336491 2.356404 0.000000 2.806237 7.314097 2.847766 1.460571 3.721726 0.000000 6.595758 2.771934 2.824300 3.724878 1.469450 4.973101 0.000000 1.935611 8.084461 3.918174 2.503595 4.661865 1.534731 5.935551 0.000000 7.041865 1.915604 3.348448 4.487738 2.499691 5.611169 1.545676 6.280288 0.000000 4.460323 4.913607 1.272062 1.396292 1.397264 2.488148 2.488383 3.556383 3.263162 0.000000 2.812366 9.330443 4.956131 3.867037 6.071822 2.566218 7.283522 1.525487 7.598352 4.852519 0.000000 6.967166 2.801101 4.414242 4.942989 3.090844 6.139218 2.594869 6.532804 1.527229 4.013209 7.932582 0.000000 3.804460 7.008102 2.322818 2.067284 3.886009 1.106961 4.901618 2.161366 5.450413 2.500329 2.821076 6.192854 0.000000 2.987110 8.122321 3.618178 2.125420 4.370416 1.107503 5.644483 2.166231 6.473466 3.230769 2.781253 7.039087 1.792474 0.000000 7.196906 2.927374 3.851687 4.435175 2.106862 5.780838 1.104739 6.763410 2.179876 3.358984 8.160277 2.844339 5.823514 6.349872 0.000000 7.047927 2.882647 2.555840 3.974120 2.103083 5.037112 1.102779 6.163596 2.168008 2.640647 7.382558 3.519727 4.766524 5.633408 1.792998 0.000000 2.425337 7.536591 3.782238 2.725785 4.476697 2.188653 5.638636 1.101526 5.722904 3.477716 2.201514 5.856616 2.560184 3.091590 6.513058 5.959060 0.000000 6.816554 2.425487 2.845580 4.321657 2.813907 5.217438 2.183737 5.802748 1.100928 3.090633 7.002422 2.199738 4.898268 6.158912 3.089513 2.464477 5.179317 0.000000 2.798552 6.624304 3.261162 1.021710 2.554836 2.130233 4.022282 2.828278 4.829038 2.119177 4.253914 5.028047 2.983449 2.532152 4.533050 4.464027 3.078432 4.845975 0.000000 4.920093 4.744732 3.247273 2.537361 1.019965 3.996405 2.156372 4.809188 3.111640 2.108181 6.288179 3.270844 4.410962 4.542862 2.359951 2.953138 4.671724 3.594326 2.308868 0.000000 2.960206 9.987861 5.833954 4.679063 6.814253 3.519981 8.035503 2.181557 8.218098 5.678549 1.102047 8.392802 3.836536 3.778970 8.903578 8.226096 2.538459 7.610144 4.938066 6.958577 0.000000 3.812859 9.144713 4.735420 4.191986 6.234432 2.849464 7.296641 2.162512 7.529342 4.920086 1.107504 8.013440 2.655082 3.177448 8.254975 7.267708 2.564600 6.811206 4.791110 6.617485 1.790113 0.000000 3.025318 9.974355 5.432966 4.173987 6.495039 2.805587 7.759132 2.181376 8.256487 5.275599 1.103898 8.652508 3.153963 2.564520 8.575874 7.799930 3.115278 7.728240 4.484035 6.658054 1.789570 1.792987 0.000000 7.612150 2.969410 5.091833 5.781334 4.098024 6.859265 3.542788 7.102317 2.180454 4.858009 8.429284 1.102506 6.838876 7.827712 3.837280 4.337251 6.304220 2.530043 5.919784 4.331494 8.803852 8.443640 9.238224 0.000000 5.967242 3.800033 4.195834 4.267656 2.805518 5.440180 2.875652 5.677757 2.165378 3.593812 7.107276 1.106798 5.634623 6.351644 3.242949 3.864990 4.986153 2.565465 4.247221 2.812101 7.502677 7.291357 7.834344 1.787802 0.000000 7.511175 2.996068 5.151845 5.494984 3.446874 6.808330 2.848866 7.278242 2.183399 4.612347 8.732601 1.104771 6.952013 7.617992 2.652818 3.834248 6.682031 3.114406 5.433035 3.400964 9.208156 8.889116 9.383492 1.789126 1.798043 0.000000 C7H14Cl2N2O 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 0 198.99369999999993 AuxInfo=1/0/N:11,12,6,7,8,9,10,1,2,4,5,3/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,12.1/rA:26ClClO1NNCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6;s2s7;s3s4s5;s8;s9;s6;s6;s7;s7;s8;s9;s4;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5780528 0.2137713 0.2047908 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= 5886 NPrTT= 28258 LenC2= 5158 LenP2D= 16441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.06D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1378.98549230529 -1378.86019454951 0.125297755785 -1379.15159419534 -0.291399645833 -1379.15072031264 0.000873882701 -1379.22139305215 -0.070672739508 -1379.26538721406 -0.043994161912 -1379.26677903317 -0.001391819113 -1379.26696881492 -0.000189781746 -1379.26699452523 -0.000025710312 -1379.26699632470 -0.000001799471 -1379.26715171724 -0.000155392541 -1379.26715188365 -0.000000166413 -1379.26715184441 0.000000039239 -1379.26715198569 -0.000000141275 -1379.26715199373 -0.000000008037 -1379.26715199424 -0.000000000517 -1379.26715199428 -0.000000000039 -1379.26715199430 -0.000000000021 -1379.26715199 18 1.374389715045e+03 -5.017384662045e+03 1.383707458868e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790972. 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= 13530 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= 7.47D-15 1.23D-09 XBig12= 1.53D+02 4.90D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.47D-15 1.23D-09 XBig12= 3.80D+01 1.98D+00. 78 vectors produced by pass 2 Test12= 7.47D-15 1.23D-09 XBig12= 9.92D-02 3.05D-02. 78 vectors produced by pass 3 Test12= 7.47D-15 1.23D-09 XBig12= 6.81D-05 8.74D-04. 42 vectors produced by pass 4 Test12= 7.47D-15 1.23D-09 XBig12= 3.38D-09 6.26D-06. 3 vectors produced by pass 5 Test12= 7.47D-15 1.23D-09 XBig12= 1.97D-13 4.85D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 357 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.790 6.176 105.330 0.328 -8.567 83.974 212.267 26.885 191.866 -6.700 -32.324 134.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT902.200S Wed Mar 7 13:01:47 2018 -100.68947 -100.67624 -18.73050 -14.03252 -14.02957 -10.03047 -9.97672 -9.96117 -9.95029 -9.94566 -9.91099 -9.90174 -9.16827 -9.15501 -6.99323 -6.98103 -6.98054 -6.98031 -6.96745 -6.96723 -0.96095 -0.85968 -0.84499 -0.77777 -0.76639 -0.69840 -0.68140 -0.65603 -0.62572 -0.56336 -0.54393 -0.53221 -0.52409 -0.47192 -0.43265 -0.42567 -0.42453 -0.40853 -0.40312 -0.37717 -0.37213 -0.36397 -0.36205 -0.34865 -0.33979 -0.32717 -0.32584 -0.32103 -0.31725 -0.26393 -0.25973 -0.25018 -0.24507 -0.22248 -0.21924 -0.21477 -0.04227 -0.02626 0.00364 0.03142 0.07696 0.08662 0.09471 0.09984 0.10183 0.10897 0.11166 0.12191 0.13714 0.15121 0.15678 0.16101 0.16555 0.17358 0.18162 0.18748 0.19082 0.19527 0.20361 0.22764 0.24813 0.25000 0.25543 0.26995 0.27480 0.28122 0.29351 0.30860 0.32135 0.32423 0.33432 0.33749 0.34400 0.36187 0.37617 0.39276 0.40008 0.40962 0.43429 0.45034 0.46920 0.50127 0.50692 0.56023 0.56886 0.57993 0.61138 0.63637 0.66924 0.68979 0.70873 0.72117 0.72297 0.75256 0.76816 0.77133 0.80083 0.81060 0.82393 0.84182 0.89132 0.90481 0.93210 0.94223 0.95499 0.96856 0.98544 1.02213 1.04619 1.05187 1.07221 1.07978 1.08744 1.10526 1.11851 1.12424 1.16202 1.17702 1.21862 1.24311 1.32444 1.42933 1.45732 1.68320 5.90184 5.91579 5.92409 5.92662 5.92955 5.94184 8.66708 8.69823 22.36630 22.45537 22.46674 22.58357 22.58903 22.61437 22.62274 31.46198 31.49420 41.55247 217.53995 217.57467 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 Cl O N N C C C C C C C H H H H H H H H H H H H H H -0.111086 -0.085744 -0.308614 -0.397999 -0.406771 -0.320088 -0.352689 -0.306075 -0.313547 0.302270 -0.630914 -0.641517 0.261359 0.236885 0.231995 0.277313 0.283256 0.305207 0.294392 0.293294 0.245848 0.221389 0.231370 0.247273 0.218943 0.224249 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O N N C C C C C C C -0.111086 -0.085744 -0.308614 -0.103607 -0.113477 0.178156 0.156620 -0.022820 -0.008339 0.302270 0.067694 0.048947 0.00000 1.09939308e+00 8.82881573e-01 -3.43086208e-01 1.51789763e+02 6.17595068e+00 1.05329582e+02 3.27595863e-01 -8.56659760e+00 8.39744394e+01 -21.5442 -8.1900 -0.0021 -0.0020 0.0004 3.6771 5.7867 24.7639 41.2205 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 -7.4781 24.5937 41.1954 65.7158 70.1700 79.3624 188.2765 216.2498 227.9202 229.2021 241.8574 255.3184 274.8681 319.9397 326.4636 353.2499 389.1280 404.5457 440.5166 525.4839 556.8785 570.0314 639.2025 669.2768 714.3886 853.2897 879.3439 890.9318 925.1360 965.4909 1005.4375 1027.6655 1061.0373 1100.9338 1121.9347 1135.2382 1137.1120 1185.4530 1199.7856 1211.6358 1233.7381 1272.5373 1276.7222 1296.1339 1344.6316 1359.6234 1369.3347 1386.7401 1394.6748 1436.5787 1442.6416 1459.2619 1462.3912 1463.7155 1474.4536 1474.7300 1507.2592 1628.0519 2983.3154 2984.0517 2987.3996 3023.1439 3048.7551 3072.0779 3074.1748 3086.4812 3088.3929 3097.7067 3110.0437 3112.8796 3542.3144 3561.9598 5.9037 3.5350 6.3615 8.3168 5.4013 4.3959 4.3708 3.9228 1.5477 1.1876 2.1470 1.9538 2.7839 3.8799 2.3408 1.6055 2.6330 2.0182 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