Gaussian 09 GINC-KIMIK2079 CBGUSER 000295959 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 223.5941999999999 0 1 AuxInfo=1/0/N:15,12,10,11,8,9,16,14,6,13,5,7,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s2s3s6;s5;s5;s8;s9;s6;s1s10s11;s4s6;s12;s4s15;s3;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3099.inp" -scrdir="/scratch/" chk=000295959.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295959 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 14 15 15 16 13 7 5 7 17 14 16 8 9 7 12 14 10 18 11 19 13 20 13 21 15 22 23 16 24 25 1.7241 1.2134 1.4315 1.4118 1.0235 1.3561 1.3594 1.4073 1.4126 1.4956 1.4025 1.4081 1.3945 1.097 1.394 1.088 1.3972 1.0915 1.3976 1.0908 1.3961 1.0931 1.0979 1.4054 1.0886 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 14 3 3 8 7 7 12 2 2 3 5 5 10 5 5 11 8 8 13 9 9 13 6 6 15 1 1 10 4 4 6 12 12 16 4 4 15 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 17 17 16 8 9 9 12 14 14 3 6 6 10 18 18 11 19 19 13 20 20 13 21 21 15 22 22 10 11 11 6 23 23 16 24 24 15 25 25 125.9353 115.6172 118.4195 118.2838 122.4121 117.1787 120.4087 119.1743 121.8293 118.9338 123.1095 123.6892 113.1964 119.6327 120.5156 119.8516 119.7347 120.8697 119.3956 119.3309 120.1844 120.4847 119.1219 120.4133 120.4648 119.0165 120.1412 120.8412 119.1862 119.0427 121.7711 122.2982 116.1069 121.5918 118.7608 120.7481 120.4898 122.6922 115.9007 121.4067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 17 17 5 5 17 17 16 16 14 14 3 3 9 9 3 3 8 8 12 12 14 14 7 7 14 14 7 7 12 12 5 5 18 18 5 5 19 19 8 8 20 20 9 9 21 21 6 6 22 22 12 12 24 24 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 5 5 5 5 7 7 7 7 14 14 16 16 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 8 9 8 9 2 6 2 6 6 23 15 25 10 18 10 18 11 19 11 19 2 3 2 3 15 22 15 22 4 23 4 23 13 20 13 20 13 21 13 21 1 11 1 11 1 10 1 10 16 24 16 24 4 25 4 25 2.1813 -178.0871 -179.7831 -0.0515 1.615 -179.165 -176.371 2.8491 -0.5924 178.776 -0.2936 179.917 179.6698 -0.4063 -0.0534 179.8705 -179.6794 0.3295 0.058 -179.9332 53.0866 -126.1282 -124.0027 56.7825 -178.4723 1.1507 -1.298 178.3251 178.4936 -0.8406 1.3975 -177.9367 0.0203 -179.9835 -179.9041 0.0921 -0.0291 179.9773 179.9622 -0.0314 179.9958 0.0083 -0.0005 -179.9879 -179.9913 -0.0039 0.0023 179.9897 0.471 -179.9444 -179.1493 0.4353 0.3478 -179.8742 -179.2379 0.5401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6063 LenP2D= 20190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.90D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00379 0.01157 0.01417 0.01517 0.01681 0.01768 0.01982 0.02022 0.02045 0.02070 0.02084 0.02091 0.02104 0.02110 0.02123 0.02133 0.02142 0.02148 0.02154 0.02231 0.02754 0.04695 0.14779 0.15529 0.15869 0.16000 0.16001 0.16003 0.16008 0.16042 0.16076 0.18097 0.21959 0.21991 0.22918 0.23103 0.23204 0.23558 0.23944 0.25004 0.25148 0.26173 0.29201 0.33462 0.33902 0.33931 0.34321 0.34506 0.34634 0.34741 0.34998 0.35080 0.36595 0.40935 0.41050 0.41427 0.43055 0.43791 0.43867 0.44366 0.44635 0.45322 0.45912 0.46157 0.48658 0.50839 0.52343 0.52706 0.88473 RFO step: Lambda=-6.15440605D-08. 1 2 0.00072112 0.00000028 0.00000034 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 3.44642 2.39983 2.68970 2.63643 1.93215 2.57784 2.58167 2.68629 2.68681 2.84874 2.68091 2.68507 2.66681 2.06153 2.66159 2.07371 2.65946 2.06704 2.66194 2.06619 2.66159 2.06846 2.07564 2.67499 2.06756 2.07036 2.24039 2.00883 2.03312 2.04828 2.15033 2.04605 2.08680 2.05553 2.17255 2.05425 2.15823 2.11352 2.01137 2.08863 2.08673 2.10781 2.10716 2.09805 2.07797 2.09064 2.09263 2.09991 2.07372 2.10430 2.10517 2.08126 2.06963 2.13227 2.08549 2.07828 2.11942 2.16005 1.99843 2.12400 2.07204 2.11404 2.09711 2.14973 2.02060 2.11282 0.02391 -3.11996 3.11938 -0.02449 0.05361 -3.10041 -3.04132 0.08784 -0.01107 3.09082 -0.02048 3.13042 3.13730 -0.00935 -0.00196 3.13457 -3.13882 0.00163 0.00059 3.14103 0.35123 -2.77828 -2.74485 0.40883 -3.13218 0.00194 -0.03297 3.10116 3.13380 0.03467 0.03770 -3.06144 0.00197 -3.14120 -3.13449 0.00552 0.00077 -3.14157 -3.13969 0.00116 3.14019 -0.00061 0.00019 -3.14061 -3.14157 -0.00077 0.00077 3.14157 0.00457 -3.13659 -3.12928 0.01275 0.02367 -3.12770 -3.11835 0.01346 -0.00005 0.00006 -0.00002 -0.00004 0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00004 0.00000 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00005 0.00003 0.00002 0.00001 -0.00004 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 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 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00006 -0.00005 -0.00001 -0.00002 0.00004 -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 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00001 0.00008 -0.00012 0.00006 -0.00014 0.00008 -0.00016 -0.00001 -0.00002 0.00004 0.00006 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00007 0.00027 0.00019 0.00039 0.00007 0.00016 -0.00004 0.00005 -0.00017 0.00008 -0.00005 0.00020 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00011 0.00006 0.00002 -0.00003 -0.00008 -0.00007 -0.00003 -0.00002 -0.00023 0.00005 -0.00010 -0.00010 0.00003 0.00012 0.00001 0.00001 0.00001 -0.00009 0.00001 -0.00012 -0.00002 0.00000 -0.00005 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00017 -0.00013 0.00001 0.00000 0.00010 -0.00011 -0.00025 0.00017 0.00009 0.00014 -0.00014 0.00001 0.00004 0.00007 -0.00011 0.00005 -0.00003 -0.00002 0.00009 -0.00008 -0.00002 0.00008 -0.00004 -0.00004 -0.00001 -0.00003 0.00004 0.00009 0.00006 -0.00016 -0.00006 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00093 0.00074 0.00072 0.00053 -0.00016 -0.00006 0.00004 0.00015 0.00060 -0.00028 -0.00001 -0.00072 -0.00024 -0.00045 -0.00004 -0.00025 0.00024 0.00017 0.00006 -0.00002 0.00030 0.00020 0.00004 -0.00006 0.00011 -0.00015 0.00036 0.00009 -0.00053 0.00042 -0.00078 0.00016 0.00002 -0.00006 0.00023 0.00015 -0.00005 -0.00009 0.00002 -0.00002 -0.00008 -0.00002 0.00001 0.00007 0.00009 0.00003 0.00013 0.00007 0.00018 0.00005 0.00045 0.00032 -0.00037 0.00038 -0.00025 0.00050 -0.00023 0.00005 -0.00010 -0.00009 0.00002 0.00011 0.00000 0.00001 0.00001 -0.00004 0.00002 -0.00011 -0.00002 0.00000 -0.00005 0.00000 0.00000 0.00002 0.00004 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00017 -0.00014 0.00000 0.00000 0.00010 -0.00010 -0.00019 0.00012 0.00008 0.00011 -0.00010 -0.00001 0.00003 0.00008 -0.00011 0.00005 -0.00003 -0.00002 0.00009 -0.00008 -0.00002 0.00008 -0.00004 -0.00004 -0.00001 -0.00002 0.00003 0.00009 0.00007 -0.00016 -0.00005 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00090 0.00074 0.00070 0.00055 -0.00008 -0.00018 0.00011 0.00001 0.00069 -0.00043 -0.00002 -0.00074 -0.00020 -0.00039 -0.00004 -0.00023 0.00021 0.00015 0.00006 0.00000 0.00038 0.00047 0.00024 0.00033 0.00018 0.00001 0.00031 0.00014 -0.00070 0.00050 -0.00083 0.00036 0.00001 -0.00005 0.00020 0.00014 -0.00005 -0.00009 0.00001 -0.00003 -0.00006 0.00000 0.00000 0.00006 0.00008 0.00002 0.00012 0.00006 0.00029 0.00011 0.00046 0.00029 -0.00046 0.00030 -0.00028 0.00048 3.44619 2.39988 2.68960 2.63635 1.93217 2.57795 2.58167 2.68630 2.68683 2.84870 2.68092 2.68496 2.66679 2.06153 2.66154 2.07371 2.65946 2.06706 2.66199 2.06620 2.66158 2.06845 2.07563 2.67500 2.06756 2.07037 2.24036 2.00900 2.03298 2.04828 2.15034 2.04615 2.08670 2.05534 2.17267 2.05433 2.15834 2.11341 2.01137 2.08867 2.08681 2.10770 2.10721 2.09803 2.07795 2.09073 2.09255 2.09990 2.07380 2.10426 2.10513 2.08125 2.06961 2.13230 2.08558 2.07835 2.11926 2.16000 1.99844 2.12401 2.07203 2.11405 2.09710 2.14975 2.02062 2.11278 0.02480 -3.11922 3.12009 -0.02394 0.05353 -3.10059 -3.04121 0.08785 -0.01039 3.09038 -0.02050 3.12967 3.13710 -0.00974 -0.00200 3.13434 -3.13861 0.00178 0.00065 3.14103 0.35161 -2.77781 -2.74461 0.40915 -3.13201 0.00195 -0.03266 3.10130 3.13310 0.03517 0.03686 -3.06107 0.00199 -3.14125 -3.13429 0.00566 0.00072 3.14153 -3.13968 0.00113 3.14013 -0.00061 0.00019 -3.14055 -3.14150 -0.00075 0.00088 -3.14155 0.00485 -3.13648 -3.12881 0.01304 0.02322 -3.12739 -3.11864 0.01394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000015 0.002607 0.000721 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.089471e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 14 15 15 16 13 7 5 7 17 14 16 8 9 7 12 14 10 18 11 19 13 20 13 21 15 22 23 16 24 25 1.8238 1.2699 1.4233 1.3951 1.0224 1.3641 1.3662 1.4215 1.4218 1.5075 1.4187 1.4209 1.4112 1.0909 1.4085 1.0974 1.4073 1.0938 1.4086 1.0934 1.4085 1.0946 1.0984 1.4155 1.0941 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 14 3 3 8 7 7 12 2 2 3 5 5 10 5 5 11 8 8 13 9 9 13 6 6 15 1 1 10 4 4 6 12 12 16 4 4 15 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 17 17 16 8 9 9 12 14 14 3 6 6 10 18 18 11 19 19 13 20 20 13 21 21 15 22 22 10 11 11 6 23 23 16 24 24 15 25 25 128.3649 115.0976 116.4892 117.3576 123.205 117.23 119.5648 117.7733 124.4777 117.7001 123.6572 121.0957 115.2432 119.67 119.5609 120.7685 120.7315 120.2095 119.059 119.7849 119.899 120.3161 118.8152 120.5676 120.6172 119.2475 118.5809 122.1702 119.4897 119.0767 121.4336 123.7617 114.5019 121.6963 118.7192 121.1253 120.1554 123.1704 115.7718 121.0556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 17 17 5 5 17 17 16 16 14 14 3 3 9 9 3 3 8 8 12 12 14 14 7 7 14 14 7 7 12 12 5 5 18 18 5 5 19 19 8 8 20 20 9 9 21 21 6 6 22 22 12 12 24 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 5 5 5 5 7 7 7 7 14 14 16 16 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 8 9 8 9 2 6 2 6 6 23 15 25 10 18 10 18 11 19 11 19 2 3 2 3 15 22 15 22 4 23 4 23 13 20 13 20 13 21 13 21 1 11 1 11 1 10 1 10 16 24 16 24 4 25 4 1.3697 -178.7608 178.7276 -1.403 3.0718 -177.6402 -174.2548 5.0331 -0.6344 177.0909 -1.1733 179.3596 179.7543 -0.5359 -0.1123 179.5975 -179.8409 0.0934 0.0335 179.9679 20.124 -159.1839 -157.2681 23.424 -179.4609 0.1112 -1.8889 177.6831 179.5536 1.9864 2.1598 -175.4074 0.1129 -179.9775 -179.5933 0.3162 0.0442 180.0014 -179.8909 0.0663 179.9198 -0.0347 0.0107 -179.9439 -179.9988 -0.0441 0.044 -180.0012 0.2616 -179.7132 -179.2944 0.7308 1.3564 -179.2037 -178.6685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.5941999999999 AuxInfo=1/0/N:15,12,10,11,8,9,16,14,6,13,5,7,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s2s3s6;s5;s5;s8;s9;s6;s1s10s11;s4s6;s12;s4s15;s3;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.791594 0.000000 5.929188 2.310175 0.000000 10.162676 4.690253 4.325909 0.000000 4.498889 2.918321 1.431481 5.721289 0.000000 8.276061 2.392121 2.427558 2.421191 3.806599 0.000000 6.888088 1.213408 1.411765 3.791447 2.532637 1.495555 0.000000 3.992059 2.801939 2.487792 6.610844 1.407275 4.488597 3.014973 0.000000 3.988908 4.310889 2.427341 6.434779 1.412634 4.830053 3.767973 2.447128 0.000000 2.697101 4.139189 3.749946 7.948510 2.421924 5.873838 4.407508 1.394511 2.811807 0.000000 2.695436 5.277402 3.711501 7.803326 2.427338 6.138718 4.952875 2.816329 1.393952 2.441679 0.000000 9.237012 3.028088 3.541055 2.812511 4.851236 1.402490 2.499717 5.408366 5.894173 6.783882 7.176767 0.000000 1.724128 5.189581 4.205204 8.453373 2.774761 6.558528 5.190235 2.409525 2.406770 1.397226 1.397578 7.540593 0.000000 8.842597 3.503823 3.036770 1.356065 4.409657 1.408086 2.537838 5.268165 5.206427 6.601015 6.552438 2.420852 7.133992 0.000000 10.537217 4.361584 4.709290 2.426289 6.089710 2.411562 3.777831 6.747760 7.024581 8.128358 8.359366 1.396111 8.826681 2.761082 0.000000 10.917709 5.012846 4.989707 1.359419 6.419419 2.752625 4.247816 7.227751 7.220779 8.603792 8.598189 2.410866 9.193741 2.331082 1.405366 0.000000 6.407971 3.198743 1.023547 3.955639 2.088960 2.533411 2.101465 3.371098 2.541272 4.510567 3.931802 3.642253 4.713018 2.800567 4.601499 4.692515 0.000000 4.858257 2.087093 2.744257 6.427630 2.179802 4.197171 2.715258 1.096979 3.443661 2.161229 3.913307 4.987834 3.405493 5.113175 6.352014 6.935154 3.750642 0.000000 4.843776 4.841349 2.646615 6.107417 2.180947 4.828081 4.057716 3.436803 1.088020 3.899814 2.148428 5.889988 3.392098 5.004164 6.870307 6.928254 2.314516 4.348629 0.000000 2.848237 4.575198 4.642849 8.720144 3.414589 6.574379 5.080565 2.160212 3.903222 1.091470 3.427898 7.403259 2.165841 7.372306 8.774797 9.324977 5.482258 2.489327 4.991206 0.000000 2.844712 6.317351 4.587493 8.484635 3.420912 6.989589 5.903293 3.907024 2.161549 3.427046 1.090762 8.032345 2.165359 7.294995 9.150933 9.315712 4.626008 5.003994 2.480184 4.323676 0.000000 9.084513 2.894097 3.792607 3.905506 4.918174 2.168292 2.704640 5.274777 6.033690 6.597661 7.217967 1.093112 7.442356 3.416394 2.169969 3.412049 4.076001 4.760333 6.161406 7.120560 8.116371 0.000000 8.375569 3.755456 2.933618 2.086803 4.133205 2.192710 2.792266 5.039569 4.792678 6.281256 6.085960 3.429387 6.710346 1.097944 3.858152 3.306390 2.653757 5.016868 4.570496 7.086614 6.777943 4.343991 0.000000 11.346636 5.109481 5.629541 3.403165 6.966585 3.406847 4.662124 7.556513 7.913645 8.920926 9.224949 2.165201 9.655211 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41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70697 -18.76027 -14.05523 -14.01627 -10.02516 -9.96692 -9.96148 -9.95814 -9.95492 -9.94361 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.5941999999999 AuxInfo=1/0/N:15,12,10,11,8,9,16,14,6,13,5,7,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s2s3s6;s5;s5;s8;s9;s6;s1s10s11;s4s6;s12;s4s15;s3;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.014448 0.000000 6.059326 2.350112 0.000000 10.272402 4.856607 4.301200 0.000000 4.637755 2.983530 1.423326 5.696444 0.000000 8.448147 2.421306 2.452095 2.456439 3.831483 0.000000 7.051332 1.269935 1.395141 3.852802 2.537172 1.507487 0.000000 4.116508 2.899898 2.502528 6.705754 1.421523 4.556005 3.069331 0.000000 4.103777 4.382507 2.428850 6.316557 1.421801 4.847106 3.768633 2.456974 0.000000 2.798862 4.258665 3.774885 8.038535 2.449138 5.953785 4.476360 1.411213 2.821626 0.000000 2.794171 5.382457 3.732505 7.718551 2.460065 6.181910 4.985763 2.843050 1.408454 2.456121 0.000000 9.530996 2.858717 3.710306 2.841419 5.006557 1.418676 2.505646 5.502137 6.126908 6.909559 7.418235 0.000000 1.823767 5.312598 4.235785 8.464847 2.813988 6.629184 5.250585 2.438277 2.424982 1.407325 1.408640 7.735872 0.000000 8.930364 3.702884 2.949799 1.364133 4.342706 1.420877 2.591615 5.349352 5.030575 6.675737 6.425668 2.430136 7.118494 0.000000 10.832340 4.256477 4.870195 2.446695 6.240487 2.439035 3.802553 6.853212 7.245772 8.262588 8.591919 1.408453 9.021074 2.767764 0.000000 11.120455 5.047044 5.062650 1.366161 6.484597 2.781796 4.288940 7.327219 7.280272 8.715046 8.676651 2.429723 9.297195 2.332399 1.415546 0.000000 6.521150 3.226109 1.022447 3.817024 2.075043 2.535957 2.065018 3.379328 2.530433 4.524135 3.936450 3.893618 4.728967 2.541367 4.837264 4.760592 0.000000 4.979846 2.184631 2.749878 6.597782 2.177374 4.273862 2.780922 1.090916 3.443693 2.181001 3.933920 4.996842 3.432269 5.286510 6.389854 7.039716 3.752526 0.000000 4.959659 4.898034 2.644317 5.888609 2.189936 4.819281 4.036805 3.454080 1.097361 3.918963 2.165491 6.162272 3.417263 4.710770 7.126538 6.963421 2.296010 4.354026 0.000000 2.928748 4.698178 4.670175 8.864385 3.441431 6.666702 5.161961 2.174145 3.915434 1.093832 3.444431 7.488822 2.175108 7.509446 8.876121 9.446998 5.499211 2.514569 5.012754 0.000000 2.925613 6.419331 4.606384 8.341929 3.452950 7.020814 5.927583 3.936417 2.178429 3.445871 1.093383 8.301664 2.179125 7.109063 9.409236 9.380173 4.627296 5.027295 2.497560 4.345508 0.000000 9.431497 2.524426 4.006008 3.935539 5.123249 2.167148 2.670896 5.347629 6.373354 6.719120 7.562452 1.094584 7.691855 3.420182 2.196255 3.440411 4.417891 4.672293 6.577688 7.161671 8.517214 0.000000 8.374739 4.077705 2.718514 2.076074 3.961388 2.205748 2.868195 5.123409 4.400023 6.342361 5.777162 3.442872 6.602493 1.098379 3.863584 3.299027 2.078129 5.264966 3.950045 7.256643 6.363081 4.351333 0.000000 11.708601 4.941067 5.841827 3.424052 7.173359 3.441182 4.688741 7.675196 8.234683 9.078853 9.557004 2.184930 9.913918 3.861097 1.094105 2.181023 5.872988 7.114971 8.158602 9.618228 10.401759 2.556852 4.955872 0.000000 12.175399 6.126946 6.122468 2.090036 7.545074 3.876695 5.384065 8.417052 8.282297 9.800858 9.686045 3.433269 10.353738 3.306010 2.191841 1.095589 5.754170 8.134339 7.895653 10.540957 10.347306 4.367974 4.160714 2.530391 0.000000 1.9922222 0.1607797 0.1496149 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 174 MxSgAt= 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6028 LenP2D= 20039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.54D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1106.28047504934 -1106.21117937361 0.069295675737 -1106.42414771079 -0.212968337186 -1106.44968375312 -0.025536042322 -1106.52821911407 -0.078535360951 -1106.53084726669 -0.002628152619 -1106.53171443814 -0.000867171453 -1106.53180414692 -0.000089708783 -1106.53181280856 -0.000008661638 -1106.53179335742 0.000019451143 -1106.53179310900 0.000000248415 -1106.53179353134 -0.000000422339 -1106.53179367296 -0.000000141620 -1106.53179368631 -0.000000013352 -1106.53179368724 -0.000000000923 -1106.53179368734 -0.000000000100 -1106.53179368732 0.000000000017 -1106.53179368732 0.000000000001 -1106.53179369 18 1.102808383222e+03 -4.678614433967e+03 1.429293628436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.52013078e-01 -4.77534909e-01 -9.66067010e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.047094697 0.002079642 0.000169581 0.013411306 0.071775252 0.020214192 0.003453257 0.003253670 0.002979616 -0.005775325 -0.008738007 0.005993137 -0.017723846 -0.006058377 -0.001493629 0.007489955 -0.000212332 0.000898867 -0.006561202 -0.071570672 -0.021597333 -0.006874789 0.014187911 0.005743443 -0.003459780 0.000603679 0.000181668 0.002814616 0.003243602 0.001117728 0.002062480 -0.007207685 -0.002850708 0.001171614 0.009208024 -0.003986760 -0.022659577 0.000115726 0.000335683 0.000813003 -0.004488593 -0.000027165 -0.008278348 0.002805438 -0.003564670 -0.005008199 -0.004788577 0.001613305 -0.002396753 0.001997632 0.000645489 0.002000878 -0.005031817 -0.002071253 -0.003407752 -0.004512167 -0.001593660 0.001079935 0.001127466 0.000432300 0.001637533 -0.001394403 -0.000536509 0.001133736 0.000920184 -0.000000097 -0.000249975 0.000802996 -0.000307018 -0.003083535 0.001352733 -0.002055545 0.001316068 0.000528673 -0.000240662 0.071775252 0.014348894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1106.54536387695 -1106.54539284304 -0.000028966091 -1106.54539261913 0.000000223909 -1106.54539303517 -0.000000416038 -1106.54539307741 -0.000000042247 -1106.54539308845 -0.000000011039 -1106.54539308895 -0.000000000496 -1106.54539308900 -0.000000000050 -1106.54539308902 -0.000000000016 -1106.54539309 9 1.102114936084e+03 -4.651600161399e+03 1.416142456805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706131 -18.757776 -14.065399 -14.021855 -10.029537 -9.975436 -9.972592 -9.964960 -9.958831 -9.950921 -9.943278 -9.938072 -9.933577 -9.932604 -9.928309 -9.920997 -9.185134 -7.010899 -6.997159 -6.996831 -0.971922 -0.888415 -0.884486 -0.814474 -0.769620 -0.756620 -0.724173 -0.701986 -0.682913 -0.618459 -0.595793 -0.589845 -0.568732 -0.538549 -0.517879 -0.494259 -0.471091 -0.453920 -0.441568 -0.426647 -0.419297 -0.411216 -0.403486 -0.398017 -0.380191 -0.375666 -0.366436 -0.356326 -0.351213 -0.347457 -0.332166 -0.314162 -0.279015 -0.272304 -0.267445 -0.262948 -0.248638 -0.233097 -0.217748 -0.209266 -0.102987 -0.081374 -0.059403 -0.050337 -0.018318 -0.008906 0.035259 0.068348 0.085127 0.087730 0.092022 0.113951 0.125175 0.130022 0.134373 0.139277 0.142993 0.159952 0.165151 0.169355 0.198838 0.200723 0.210850 0.219270 0.231938 0.243558 0.248056 0.257347 0.263765 0.268216 0.280459 0.291224 0.310996 0.311786 0.314703 0.319117 0.325190 0.327679 0.334724 0.339244 0.353915 0.356687 0.359779 0.368954 0.379644 0.382755 0.383386 0.388811 0.392648 0.400682 0.412068 0.414004 0.426145 0.438162 0.447872 0.455545 0.464637 0.478431 0.486443 0.518850 0.534516 0.542695 0.571549 0.581084 0.595416 0.603981 0.610683 0.616305 0.619311 0.627339 0.648186 0.670543 0.680704 0.686603 0.724281 0.745342 0.770007 0.777859 0.819409 0.841840 0.855267 0.860707 0.888675 0.895092 0.912850 0.927429 0.937300 0.951089 0.962004 0.994702 1.023228 1.028895 1.080006 1.092263 1.129657 1.152472 1.169742 1.186106 1.256368 1.271690 1.316021 1.351171 1.390024 1.446595 1.464310 1.705961 5.871793 5.903334 5.906534 8.803871 22.245774 22.311668 22.453702 22.506704 22.544782 22.552455 22.573199 22.605327 22.629631 22.673841 22.702150 22.753318 31.479859 31.500420 41.544822 217.705561 137.016898 29.117242 22.044427 22.046487 15.956882 15.957095 15.956609 15.954513 15.955828 15.953275 15.954583 15.954989 15.954705 15.955075 15.954745 15.954480 21.398108 20.479094 20.497564 20.497582 2.432308 1.923190 2.029237 1.914308 2.157939 1.876975 1.714301 1.616931 2.016915 1.814478 1.563931 1.475161 1.739121 1.621105 1.286884 1.255784 1.453490 1.534660 1.685481 1.477554 1.284957 1.324409 1.393549 1.235506 1.681211 1.113065 1.909348 1.278233 1.596261 1.766357 1.398206 1.635350 1.376716 2.383156 1.902444 1.436301 1.148939 2.196692 2.089588 1.757246 1.710298 1.594142 1.387338 1.650376 2.647458 1.999232 1.416233 1.842984 1.599418 1.719536 1.307141 1.373292 1.333899 1.446095 1.792350 1.363446 1.372851 1.639937 1.674627 1.381556 1.213336 1.497018 1.107429 1.202122 1.504349 1.869328 1.218603 1.321847 1.665672 1.467184 1.301656 1.419679 1.411929 1.374269 1.434419 1.632370 1.535682 1.460551 2.174510 1.780902 1.959633 1.798345 1.681916 1.763213 1.563237 1.945879 2.515078 1.750483 1.842748 2.099477 2.408517 1.674370 2.176846 2.229321 2.499615 2.172516 1.728886 1.616288 2.174491 2.502416 2.259542 2.111564 2.941626 3.016825 2.567681 2.684044 2.351136 2.266216 2.514544 2.283240 2.188181 2.494427 2.476845 3.015786 2.710909 2.478762 2.608634 2.904568 2.720352 2.909303 2.685759 2.601548 2.759461 2.512524 2.799208 2.910203 2.954834 2.895350 2.808217 2.975828 3.077655 2.927718 3.261729 2.826388 2.772358 3.044144 2.713383 2.659589 2.708116 2.738247 2.876105 3.000414 3.616514 3.461125 3.483873 5.075390 16.519239 16.515336 16.580146 34.860214 57.409356 57.409162 57.409139 57.408087 57.400753 57.407559 57.401115 57.392842 57.391442 57.396262 57.385038 57.382610 80.071520 80.069990 105.844246 561.919651 1.102114936084D+03 PT1524.800S 2018-04-18T01:05:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O N N C C C C C C C C C C C C H H H H H H H H H -0.011902 -0.204542 -0.483814 0.010139 0.507989 0.244910 0.118911 -0.310396 -0.438942 -0.211985 -0.180356 -0.294113 -0.169396 -0.483450 -0.179103 -0.322227 0.319904 0.312368 0.234191 0.256545 0.254934 0.269888 0.269507 0.241855 0.249086 0.00000 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0.57155 0.58108 0.59542 0.60398 0.61068 0.61630 0.61931 0.62734 0.64819 0.67054 0.68070 0.68660 0.72428 0.74534 0.77001 0.77786 0.81941 0.84184 0.85527 0.86071 0.88868 0.89509 0.91285 0.92743 0.93730 0.95109 0.96200 0.99470 1.02323 1.02890 1.08001 1.09226 1.12966 1.15247 1.16974 1.18611 1.25637 1.27169 1.31602 1.35117 1.39002 1.44660 1.46431 1.70596 5.87179 5.90333 5.90653 8.80387 22.24577 22.31167 22.45370 22.50670 22.54478 22.55245 22.57320 22.60533 22.62963 22.67384 22.70215 22.75332 31.47986 31.50042 41.54482 217.70556 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70613 -18.75778 -14.06540 -14.02186 -10.02954 -9.97544 -9.97259 -9.96496 -9.95883 -9.95092 -9.94328 -9.93807 -9.93358 -9.93260 -9.92831 -9.92100 -9.18513 -7.01090 -6.99716 -6.99683 -0.97192 -0.88841 -0.88449 -0.81447 -0.76962 -0.75662 -0.72417 -0.70199 -0.68291 -0.61846 -0.59579 -0.58984 -0.56873 -0.53855 -0.51788 -0.49426 -0.47109 -0.45392 -0.44157 -0.42665 -0.41930 -0.41122 -0.40349 -0.39802 -0.38019 -0.37567 -0.36644 -0.35633 -0.35121 -0.34746 -0.33217 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22402 0.97458 1.01039 1.08792 0.92822 1.78175 1.80328 1.80251 0.22892 0.22726 0.22789 0.65627 0.93017 0.91419 0.56401 0.96960 0.98141 1.13252 0.85918 0.97250 0.86848 1.31291 1.03769 1.02609 0.44081 0.22763 0.38428 1.15913 0.83111 0.82258 0.75754 0.97005 0.99635 1.15489 0.14242 0.17137 0.46709 1.15981 0.83029 0.89503 0.74489 0.93670 1.13544 0.83625 -0.09208 0.27841 0.27327 1.17438 0.81413 0.76591 0.29748 0.80699 0.95036 0.81587 -0.11465 -0.20998 0.19092 1.17435 0.81391 0.75441 0.46920 0.90215 0.91142 0.79527 -0.08369 -0.16455 0.20550 1.17450 0.81400 0.78793 0.26095 0.89700 0.84693 0.75190 0.09174 0.05822 0.16806 1.17436 0.81408 0.75392 0.54958 0.92266 0.93487 0.76489 0.03733 0.14643 0.22958 1.17434 0.81411 0.74808 0.55346 0.91698 0.91389 0.79552 0.12833 0.13734 0.25840 1.17439 0.81406 0.75360 0.53665 0.91876 0.92789 0.76796 -0.00110 0.07756 0.22837 1.17438 0.81411 0.75454 0.51352 0.91785 0.92428 0.77452 0.01834 0.06865 0.22182 1.17443 0.81403 0.76131 0.53829 0.91960 0.94820 0.72884 -0.01622 0.17817 0.20303 1.17449 0.81401 0.74946 0.64694 0.74882 0.94924 0.83796 -0.04371 -0.00185 0.24572 1.17440 0.81405 0.76012 0.55075 0.89097 0.91872 0.77700 0.17270 0.17365 0.21802 1.17440 0.81414 0.75800 0.51265 0.93345 0.91756 0.76190 0.04956 0.02313 0.23371 1.17446 0.81418 0.77239 0.49960 0.93421 0.89185 0.74545 0.14153 0.14635 0.20761 0.49636 0.18625 0.50382 0.18123 0.51438 0.25746 0.51089 0.23253 0.51130 0.23193 0.50827 0.20706 0.51785 0.24640 0.51248 0.24791 0.51524 0.23357 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O N N C C C C C C C C C C C C H H H H H H H H H -0.056228 -0.262085 -0.472531 0.001999 0.508574 0.222031 0.148766 -0.327708 -0.440458 -0.198152 -0.182005 -0.249684 -0.121068 -0.450380 -0.178520 -0.327616 0.317384 0.314952 0.228161 0.256575 0.256772 0.284673 0.235744 0.239608 0.251194 0.00000 -9.30717691e-01 -4.79101134e-01 -4.42992454e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3656 -1.2178 -1.1260 2.8891 -101.5324 -97.9550 -103.3710 -9.2805 3.8995 0.8158 -0.5796 2.9978 -2.4182 -9.2805 3.8995 0.8158 -288.6688 1.3331 3.7705 -6.5398 46.6772 -19.1357 -43.8070 2.6552 -5.6211 6.3987 -7940.2808 -735.8648 -139.9529 -196.7871 62.0569 -83.1619 8.8795 -34.7693 1.8158 -1429.5275 -1425.4785 -151.8334 17.0799 8.9206 -5.4631 0 -1106.5453931 7.303E-9 2.678E-5 -0.4308962,2.2287732,-1.797877,-6.8998375,2.8991535,0.6065514 C01 [X(C12H9Cl1N2O1)] -0.9307177 -0.4791011 -0.4429925 @ -0.000052729 -0.000005166 -0.000001895 -0.000008728 0.000058692 -0.000001222 0.000027253 0.000033676 0.000023923 -0.000049236 0.000000136 0.000020597 -0.000047754 -0.000012786 -0.000019800 -0.000000347 -0.000039926 0.000044954 -0.000006095 -0.000100607 -0.000004884 0.000013877 -0.000013180 0.000023669 0.000031942 0.000011178 -0.000010632 -0.000007288 -0.000018117 0.000003699 -0.000022259 0.000005205 -0.000002508 0.000003543 0.000019217 -0.000014497 0.000057805 0.000013207 0.000004305 0.000071527 0.000024698 -0.000090772 0.000013736 -0.000002277 -0.000010626 0.000001019 0.000014142 0.000040126 -0.000024166 -0.000001886 -0.000003606 0.000007825 0.000008918 -0.000009060 0.000001119 0.000007215 -0.000004088 -0.000004240 0.000000083 0.000005501 -0.000002250 0.000003072 0.000000970 0.000002554 -0.000008703 0.000011664 -0.000005678 0.000008818 0.000017268 0.000000486 -0.000003701 0.000001054 -0.000001915 -0.000001911 -0.000024141 223.5941999999999 AuxInfo=1/0/N:15,12,10,11,8,9,16,14,6,13,5,7,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s2s3s6;s5;s5;s8;s9;s6;s1s10s11;s4s6;s12;s4s15;s3;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000295959 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H9ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.5941999999999 0 1 AuxInfo=1/0/N:15,12,10,11,8,9,16,14,6,13,5,7,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s2s3s6;s5;s5;s8;s9;s6;s1s10s11;s4s6;s12;s4s15;s3;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3674.inp" -scrdir="/scratch/" chk=000295959-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 000295959 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000027 0.006613 0.002083 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.402537e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1026.7973689221 186 432 186 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.5941999999999 AuxInfo=1/0/N:15,12,10,11,8,9,16,14,6,13,5,7,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s2s3s6;s5;s5;s8;s9;s6;s1s10s11;s4s6;s12;s4s15;s3;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.014447 0.000000 6.059325 2.350112 0.000000 10.272402 4.856607 4.301201 0.000000 4.637755 2.983530 1.423326 5.696444 0.000000 8.448146 2.421305 2.452095 2.456440 3.831482 0.000000 7.051331 1.269935 1.395141 3.852803 2.537172 1.507487 0.000000 4.116507 2.899898 2.502528 6.705754 1.421524 4.556005 3.069331 0.000000 4.103777 4.382507 2.428849 6.316558 1.421801 4.847106 3.768633 2.456974 0.000000 2.798862 4.258665 3.774884 8.038536 2.449138 5.953784 4.476360 1.411213 2.821626 0.000000 2.794170 5.382457 3.732505 7.718552 2.460065 6.181910 4.985763 2.843050 1.408454 2.456120 0.000000 9.530995 2.858717 3.710306 2.841420 5.006556 1.418676 2.505646 5.502137 6.126909 6.909559 7.418235 0.000000 1.823767 5.312597 4.235784 8.464848 2.813988 6.629183 5.250585 2.438276 2.424982 1.407325 1.408640 7.735871 0.000000 8.930364 3.702884 2.949800 1.364133 4.342706 1.420877 2.591615 5.349353 5.030575 6.675738 6.425669 2.430137 7.118494 0.000000 10.832339 4.256477 4.870196 2.446696 6.240487 2.439035 3.802553 6.853212 7.245772 8.262588 8.591919 1.408453 9.021074 2.767764 0.000000 11.120455 5.047044 5.062651 1.366161 6.484597 2.781797 4.288941 7.327220 7.280272 8.715047 8.676652 2.429724 9.297196 2.332399 1.415547 0.000000 6.521150 3.226108 1.022447 3.817024 2.075042 2.535956 2.065017 3.379328 2.530434 4.524135 3.936451 3.893618 4.728967 2.541367 4.837264 4.760592 0.000000 4.979845 2.184631 2.749878 6.597782 2.177374 4.273862 2.780922 1.090916 3.443693 2.181000 3.933919 4.996842 3.432268 5.286510 6.389854 7.039717 3.752525 0.000000 4.959659 4.898034 2.644317 5.888609 2.189935 4.819281 4.036805 3.454080 1.097360 3.918963 2.165491 6.162272 3.417263 4.710770 7.126538 6.963421 2.296011 4.354025 0.000000 2.928748 4.698178 4.670175 8.864386 3.441432 6.666701 5.161961 2.174145 3.915434 1.093832 3.444430 7.488821 2.175107 7.509446 8.876120 9.446998 5.499211 2.514568 5.012754 0.000000 2.925613 6.419331 4.606384 8.341930 3.452951 7.020814 5.927583 3.936418 2.178429 3.445871 1.093383 8.301664 2.179125 7.109063 9.409236 9.380174 4.627297 5.027295 2.497560 4.345508 0.000000 9.431496 2.524426 4.006009 3.935540 5.123249 2.167148 2.670897 5.347629 6.373355 6.719120 7.562452 1.094585 7.691855 3.420183 2.196255 3.440412 4.417891 4.672293 6.577689 7.161671 8.517215 0.000000 8.374739 4.077705 2.718515 2.076074 3.961387 2.205748 2.868196 5.123410 4.400023 6.342361 5.777163 3.442872 6.602493 1.098379 3.863584 3.299027 2.078129 5.264966 3.950045 7.256643 6.363082 4.351333 0.000000 11.708600 4.941067 5.841828 3.424052 7.173358 3.441183 4.688742 7.675196 8.234683 9.078853 9.557004 2.184930 9.913918 3.861097 1.094104 2.181023 5.872987 7.114971 8.158602 9.618228 10.401760 2.556852 4.955872 0.000000 12.175399 6.126946 6.122469 2.090036 7.545074 3.876696 5.384066 8.417053 8.282298 9.800858 9.686046 3.433269 10.353738 3.306010 2.191842 1.095589 5.754170 8.134340 7.895653 10.540958 10.347307 4.367975 4.160715 2.530392 0.000000 C12H9ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.5941999999999 AuxInfo=1/0/N:15,12,10,11,8,9,16,14,6,13,5,7,1,4,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:25ClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3;;s2s3s6;s5;s5;s8;s9;s6;s1s10s11;s4s6;s12;s4s15;s3;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9922221 0.1607797 0.1496149 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6028 LenP2D= 20039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.54D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1106.29986996629 -1106.15654447397 0.143325492319 -1106.42972259916 -0.273178125187 -1106.46351096671 -0.033788367554 -1106.54132888013 -0.077817913412 -1106.54423533204 -0.002906451915 -1106.54522523283 -0.000989900793 -1106.54532293330 -0.000097700468 -1106.54533503505 -0.000012101748 -1106.54539276507 -0.000057730025 -1106.54539243905 0.000000326022 -1106.54539299741 -0.000000558362 -1106.54539310199 -0.000000104572 -1106.54539311622 -0.000000014234 -1106.54539311774 -0.000000001516 -1106.54539311786 -0.000000000120 -1106.54539311788 -0.000000000019 -1106.54539311786 0.000000000015 -1106.54539312 18 1.102114947670e+03 -4.651600172195e+03 1.416142462486e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509286. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.69D-15 1.28D-09 XBig12= 6.54D+02 1.61D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.69D-15 1.28D-09 XBig12= 1.31D+02 2.03D+00. 75 vectors produced by pass 2 Test12= 9.69D-15 1.28D-09 XBig12= 7.72D-01 1.79D-01. 75 vectors produced by pass 3 Test12= 9.69D-15 1.28D-09 XBig12= 1.05D-03 6.75D-03. 66 vectors produced by pass 4 Test12= 9.69D-15 1.28D-09 XBig12= 2.09D-07 3.86D-05. 15 vectors produced by pass 5 Test12= 9.69D-15 1.28D-09 XBig12= 3.05D-11 4.36D-07. 2 vectors produced by pass 6 Test12= 9.69D-15 1.28D-09 XBig12= 3.15D-15 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 383 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.383 -3.212 144.510 3.889 -0.422 62.429 485.664 -9.474 344.370 8.446 -0.589 96.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1126.600S 2018-04-18T01:10:24.000+02:00 -100.70613 -18.75778 -14.06540 -14.02186 -10.02954 -9.97544 -9.97259 -9.96496 -9.95883 -9.95092 -9.94328 -9.93807 -9.93358 -9.93260 -9.92831 -9.92100 -9.18513 -7.01090 -6.99716 -6.99683 -0.97192 -0.88841 -0.88449 -0.81447 -0.76962 -0.75662 -0.72417 -0.70199 -0.68291 -0.61846 -0.59579 -0.58984 -0.56873 -0.53855 -0.51788 -0.49426 -0.47109 -0.45392 -0.44157 -0.42665 -0.41930 -0.41122 -0.40349 -0.39802 -0.38019 -0.37567 -0.36644 -0.35633 -0.35121 -0.34746 -0.33217 -0.31416 -0.27902 -0.27230 -0.26745 -0.26295 -0.24864 -0.23310 -0.21775 -0.20927 -0.10299 -0.08137 -0.05940 -0.05034 -0.01832 -0.00891 0.03526 0.06835 0.08513 0.08773 0.09202 0.11395 0.12518 0.13002 0.13437 0.13928 0.14300 0.15995 0.16515 0.16935 0.19884 0.20073 0.21085 0.21927 0.23194 0.24356 0.24806 0.25735 0.26377 0.26822 0.28046 0.29122 0.31100 0.31179 0.31470 0.31912 0.32519 0.32768 0.33473 0.33925 0.35391 0.35669 0.35978 0.36895 0.37964 0.38275 0.38339 0.38881 0.39265 0.40068 0.41207 0.41400 0.42615 0.43816 0.44787 0.45555 0.46463 0.47843 0.48644 0.51885 0.53451 0.54269 0.57155 0.58108 0.59542 0.60398 0.61068 0.61630 0.61931 0.62734 0.64818 0.67055 0.68071 0.68660 0.72428 0.74534 0.77001 0.77786 0.81941 0.84184 0.85527 0.86071 0.88867 0.89509 0.91285 0.92743 0.93730 0.95109 0.96200 0.99470 1.02323 1.02889 1.08001 1.09226 1.12966 1.15247 1.16974 1.18611 1.25637 1.27169 1.31602 1.35117 1.39003 1.44660 1.46431 1.70596 5.87179 5.90333 5.90654 8.80387 22.24577 22.31167 22.45370 22.50670 22.54478 22.55246 22.57320 22.60533 22.62963 22.67384 22.70215 22.75332 31.47986 31.50042 41.54482 217.70556 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O N N C C C C C C C C C C C C H H H H H H H H H -0.056229 -0.262086 -0.472541 0.001995 0.508597 0.222036 0.148768 -0.327713 -0.440464 -0.198157 -0.182004 -0.249690 -0.121066 -0.450377 -0.178523 -0.327614 0.317385 0.314946 0.228165 0.256576 0.256771 0.284674 0.235745 0.239608 0.251195 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O N N C C C C C C C C C C C C -0.056229 -0.262086 -0.155156 0.001995 0.508597 0.222036 0.148768 -0.012767 -0.212299 0.058419 0.074767 0.034984 -0.121066 -0.214632 0.061085 -0.076418 0.00000 -9.35540381e-01 -4.74809690e-01 -4.37411638e-01 2.93383454e+02 -3.21225039e+00 1.44509857e+02 3.88856966e+00 -4.22188716e-01 6.24294970e+01 -3.7572 -0.0015 -0.0013 -0.0006 1.9344 6.3011 33.4781 34.6094 65.0963 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 33.3726 34.5597 65.0772 80.7822 125.8344 158.5084 199.3588 233.1338 286.9142 332.6611 351.4539 380.7998 407.2816 411.3570 420.7406 482.8246 511.0003 606.2891 622.2134 634.5459 644.7441 699.0752 703.4861 707.6395 721.3135 815.4064 816.6812 835.2512 848.3437 865.2487 913.9827 939.8693 960.2363 984.2218 993.5763 999.7570 1005.4948 1023.9475 1073.2354 1095.2962 1109.4579 1117.9439 1185.7204 1198.9372 1251.0560 1260.2340 1297.1901 1312.7868 1336.0809 1366.9044 1400.4419 1406.9543 1456.5242 1479.3856 1507.0389 1544.2420 1581.7023 1592.5075 1605.3018 1605.9328 3098.5824 3121.3970 3139.8204 3157.2146 3167.2343 3174.6781 3175.6152 3198.0249 3529.6049 6.9781 4.4044 6.6299 7.6761 5.8263 7.4151 6.0014 7.9732 6.1462 5.1855 6.4344 3.0990 8.6904 3.1101 4.9662 6.1107 2.7181 7.8282 6.5501 2.3614 1.9209 5.8162 6.6378 3.9473 1.7886 3.2063 1.6722 1.9096 1.4087 6.6867 1.4514 1.3579 1.4527 1.3159 4.2941 3.5637 1.4469 3.9217 2.8256 2.5070 1.5895 1.3870 1.1134 1.3815 3.1755 1.8807 1.3888 11.0826 1.3169 5.0630 4.3599 1.9880 2.0126 2.4893 2.3391 5.3664 5.9850 8.2114 4.2799 5.8524 1.0908 1.0904 1.0889 1.0918 1.0912 1.0951 1.1001 1.0955 1.0762 0.0046 0.0031 0.0165 0.0295 0.0544 0.1098 0.1405 0.2553 0.2981 0.3381 0.4683 0.2648 0.8493 0.3101 0.5180 0.8393 0.4182 1.6954 1.4941 0.5602 0.4705 1.6747 1.9355 1.1646 0.5483 1.2560 0.6571 0.7849 0.5973 2.9495 0.7144 0.7067 0.7892 0.7510 2.4976 2.0987 0.8619 2.4226 1.9176 1.7720 1.1527 1.0213 0.9223 1.1700 2.9283 1.7598 1.3769 11.2533 1.3851 5.5735 5.0380 2.3186 2.5156 3.2098 3.1300 7.5399 8.8220 12.2695 6.4982 8.8927 6.1703 6.2593 6.3249 6.4120 6.4494 6.5026 6.5367 6.6010 7.8993 0.4940 2.7502 1.9590 4.8682 3.0530 3.5447 0.2056 1.9243 15.0193 2.2255 0.0329 0.5357 16.8524 0.9156 7.2533 3.8065 39.2531 4.5537 0.7653 15.8333 27.6054 6.9026 16.7353 0.3334 63.5395 12.9872 44.4784 23.8456 62.6988 9.0886 4.1095 1.3069 0.6925 3.6584 32.3889 12.7234 1.5098 0.2752 57.1620 5.8244 26.3443 15.7595 1.7824 1.2168 29.7469 55.6387 27.7619 3.0539 2.3830 142.4828 16.9692 20.3226 19.4258 154.9234 457.2163 1.9397 17.1729 78.3601 49.3652 28.9440 29.8042 12.6365 6.4531 9.5938 2.2482 2.5249 18.8980 8.5612 11.9859 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.01 -0.04 0.21 -0.01 0.03 -0.13 0.00 0.04 -0.23 0.06 0.00 0.20 0.00 0.03 -0.19 0.00 0.01 -0.05 0.00 0.03 -0.15 0.00 0.00 -0.01 0.00 0.04 -0.28 -0.01 -0.02 0.10 -0.01 0.03 -0.18 -0.04 -0.02 -0.03 -0.01 -0.01 0.03 0.05 0.03 0.06 -0.03 -0.05 0.11 0.01 -0.03 0.22 -0.01 0.05 -0.29 0.00 -0.01 0.05 0.00 0.07 -0.43 -0.01 -0.05 0.25 -0.01 0.04 -0.24 -0.07 -0.03 -0.12 0.09 0.06 0.06 -0.06 -0.08 0.13 0.02 -0.05 0.34 0.00 -0.01 -0.07 0.00 0.01 0.11 -0.01 0.01 0.06 0.00 0.04 0.15 -0.01 0.00 0.05 0.00 0.02 0.02 0.00 0.02 0.07 0.00 -0.02 0.16 -0.01 0.02 -0.09 0.00 -0.02 0.13 -0.01 0.02 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