Gaussian 09 GINC-KIMIK2072 CBGUSER 000232283 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 255.59959999999984 0 1 AuxInfo=1/0/N:15,16,12,13,18,10,11,9,14,17,1,8,6,7,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,18.1/rA:25ClO1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;;;;s3s6;s3;s5s9;s10;s10;s2s7s11;s12;s13;s6s7s8;s1s15s16;s4;s12;s13;s15;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22330.inp" -scrdir="/scratch/" chk=000232283.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 000232283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 R27 1 2 3 3 3 4 4 5 6 6 7 7 8 8 8 9 10 10 11 12 12 13 13 15 15 16 16 18 14 4 9 10 5 19 11 9 17 14 17 17 24 25 11 12 13 14 15 20 16 21 18 22 18 23 1.7206 1.2007 1.4551 1.4276 1.4487 1.3642 1.0359 1.3181 1.3134 1.4507 1.4099 1.3428 1.3712 1.0111 1.0076 1.4978 1.4081 1.4046 1.5197 1.3944 1.0948 1.3964 1.0911 1.3989 1.0919 1.3975 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 3 3 5 4 9 14 17 17 24 3 3 6 3 3 12 5 5 9 10 10 15 10 10 16 2 2 7 12 12 18 13 13 18 6 6 7 1 1 15 3 3 3 4 4 4 5 6 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 17 17 17 18 18 18 9 10 10 5 19 19 11 17 17 24 25 25 6 11 11 12 13 13 9 14 14 15 20 20 16 21 21 7 11 11 18 22 22 18 23 23 7 8 8 15 16 16 104.6478 118.2059 123.007 110.1811 112.9176 116.4133 108.8776 112.977 123.3603 119.9096 120.9717 118.8978 129.3521 104.4198 126.101 116.7827 121.8278 121.3249 110.1278 132.4386 117.4321 119.1798 120.4904 120.3262 119.1906 121.2569 119.5452 123.5432 123.0699 113.3855 119.1934 120.309 120.4976 119.1948 120.2885 120.5154 126.7272 113.831 119.4415 119.0367 119.0564 121.9065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 9 9 10 10 4 4 10 10 4 4 9 9 3 19 4 4 17 17 9 9 17 17 14 14 24 24 25 25 3 3 6 6 3 3 13 13 3 3 12 12 5 5 9 9 10 10 20 20 10 10 21 21 12 12 22 22 13 13 23 23 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 4 4 4 4 9 9 9 9 10 10 10 10 5 5 11 11 9 9 17 17 14 14 17 17 17 17 17 17 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 5 19 5 19 6 11 6 11 12 13 12 13 11 11 9 14 3 11 7 8 2 11 6 8 6 7 6 7 5 14 5 14 15 20 15 20 16 21 16 21 2 7 2 7 18 22 18 22 18 23 18 23 1 16 1 16 1 15 1 15 -13.7088 -145.7719 -154.8861 73.0507 -174.3049 9.6586 -35.513 148.4505 -168.1649 8.9471 58.1601 -124.7278 12.1302 142.3556 -5.5269 173.9942 -175.3522 -0.1048 -1.0438 178.7595 179.6542 0.0786 1.0704 -178.723 177.7595 -2.4215 3.2186 -176.9624 -3.067 177.3312 -179.274 1.1242 176.2109 -4.4805 -0.9167 178.3919 -175.8141 5.1745 1.1677 -177.8437 -0.1223 179.4557 179.3711 -1.0509 0.0567 179.9954 -179.253 0.6856 -0.5529 179.8658 178.4756 -1.1057 -179.6851 0.5496 0.3764 -179.3889 179.9367 -0.298 -0.483 179.2823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 150 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= 8001 NPrTT= 41439 LenC2= 6958 LenP2D= 23133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.61D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00424 0.00746 0.00901 0.01265 0.01359 0.01569 0.01732 0.01889 0.01952 0.02014 0.02063 0.02073 0.02075 0.02112 0.02112 0.02124 0.02128 0.02131 0.02147 0.02610 0.04199 0.05743 0.13730 0.14630 0.15549 0.15993 0.15999 0.16017 0.16043 0.20299 0.21987 0.22524 0.23609 0.24367 0.24824 0.24965 0.24997 0.25000 0.25092 0.25209 0.25841 0.26868 0.30203 0.31271 0.33555 0.34263 0.34590 0.34619 0.34720 0.35069 0.37836 0.38440 0.39947 0.41361 0.41807 0.42121 0.43131 0.45092 0.45668 0.45866 0.46031 0.46446 0.47912 0.48275 0.51782 0.55010 0.59573 0.61278 0.95145 RFO step: Lambda=-5.34997822D-07. 1 2 3 0.00131609 0.00000111 0.00000000 0.00000108 0.00000083 0.00000083 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 D57 D58 D59 D60 3.43379 2.38832 2.69543 2.64174 2.68874 2.59027 1.93285 2.55537 2.51838 2.68778 2.66036 2.54701 2.59158 1.92272 1.92136 2.75370 2.68160 2.68105 2.82926 2.66144 2.06525 2.66395 2.06871 2.66330 2.06632 2.66240 2.06631 1.84539 2.13364 2.29649 1.95156 2.08129 2.08828 1.84452 1.93597 2.11880 2.06449 2.09212 2.12643 2.23739 1.83773 2.20802 2.07642 2.10189 2.10486 1.94073 2.27011 2.07234 2.08444 2.08508 2.11346 2.08940 2.11802 2.07478 2.15921 2.14598 1.97800 2.08624 2.09585 2.10109 2.08046 2.09959 2.10300 2.25307 1.97584 2.05426 2.08240 2.08006 2.12068 -0.08746 -2.64621 -3.11049 0.61395 -3.08890 0.04245 -0.08145 3.04990 -2.93450 0.20125 0.35990 -2.78753 0.09516 2.65130 -0.06599 3.07059 3.11030 -0.01900 0.01898 -3.12878 3.13731 -0.00670 -0.00638 -3.14157 -3.13728 -0.00109 0.02254 -3.12446 0.01381 -3.12341 -3.13780 0.00817 3.11880 -0.04457 -0.01694 3.10287 -3.11077 0.07890 0.02488 -3.06863 0.00896 -3.13024 -3.13796 0.00603 -0.00320 3.14135 -3.12265 0.02190 -0.01246 -3.13685 3.08225 -0.04215 -3.13603 0.01569 0.00261 -3.12886 -3.13925 -0.00777 -0.01489 3.11659 0.00000 -0.00002 -0.00006 0.00001 0.00006 -0.00014 0.00000 0.00008 0.00004 0.00007 0.00001 0.00010 -0.00002 -0.00002 -0.00003 0.00010 0.00000 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00007 -0.00002 -0.00004 0.00011 -0.00007 0.00015 -0.00005 -0.00005 -0.00007 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00006 0.00006 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00004 -0.00006 0.00002 0.00003 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00008 0.00008 0.00002 0.00005 -0.00002 -0.00004 -0.00009 0.00001 -0.00004 0.00004 0.00003 -0.00001 -0.00002 -0.00005 0.00002 -0.00001 0.00001 -0.00003 0.00003 -0.00003 0.00001 -0.00005 0.00003 0.00000 -0.00004 -0.00001 0.00002 -0.00002 0.00002 0.00007 0.00005 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00005 0.00005 -0.00003 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 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00016 -0.00011 0.00004 0.00031 0.00009 -0.00013 -0.00007 -0.00008 -0.00005 0.00006 -0.00001 -0.00001 0.00001 0.00007 -0.00008 0.00002 0.00010 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00016 -0.00005 -0.00005 -0.00022 -0.00022 -0.00016 0.00014 0.00007 -0.00002 -0.00001 0.00005 -0.00003 -0.00004 0.00004 -0.00001 -0.00007 0.00000 0.00007 -0.00003 0.00009 -0.00006 -0.00004 0.00009 -0.00004 -0.00002 -0.00015 0.00017 0.00003 -0.00007 0.00004 -0.00002 0.00002 0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00003 0.00006 0.00162 0.00258 0.00108 0.00205 -0.00061 -0.00165 -0.00001 -0.00104 0.00141 0.00139 0.00070 0.00068 -0.00081 -0.00181 -0.00031 0.00044 -0.00092 0.00032 -0.00025 0.00007 0.00028 -0.00023 0.00022 -0.00010 -0.00021 0.00006 -0.00013 0.00014 0.00128 0.00063 0.00027 -0.00038 -0.00024 0.00000 -0.00023 0.00001 0.00020 0.00009 0.00019 0.00007 -0.00101 -0.00050 -0.00021 0.00029 0.00014 0.00016 -0.00011 -0.00009 -0.00006 -0.00008 0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00005 -0.00002 -0.00003 -0.00001 -0.00007 0.00004 -0.00048 0.00027 -0.00005 -0.00081 -0.00015 0.00039 0.00021 0.00031 0.00008 0.00001 0.00004 -0.00003 -0.00008 0.00001 0.00014 -0.00008 -0.00036 -0.00006 0.00001 0.00001 0.00001 -0.00011 -0.00003 -0.00012 -0.00004 -0.00038 0.00043 0.00001 0.00092 0.00069 0.00063 -0.00045 -0.00018 -0.00002 0.00007 -0.00016 0.00010 -0.00001 -0.00004 0.00005 -0.00007 0.00021 -0.00014 0.00007 -0.00016 0.00009 0.00013 -0.00011 -0.00003 0.00006 0.00031 -0.00037 -0.00016 0.00010 0.00006 -0.00014 0.00004 0.00010 -0.00005 -0.00004 0.00010 0.00001 -0.00002 0.00001 -0.00006 -0.00009 0.00015 0.00149 -0.00232 0.00095 -0.00286 -0.00105 -0.00134 -0.00040 -0.00069 -0.00071 -0.00096 -0.00139 -0.00164 -0.00100 0.00285 0.00015 0.00019 -0.00012 0.00023 -0.00058 0.00019 -0.00093 0.00059 0.00014 -0.00066 -0.00010 0.00058 -0.00054 0.00014 0.00078 0.00075 0.00050 0.00047 0.00005 -0.00047 0.00030 -0.00022 0.00000 0.00011 -0.00026 -0.00015 0.00062 -0.00090 0.00066 -0.00086 -0.00015 -0.00022 0.00038 0.00031 0.00007 0.00005 -0.00002 -0.00004 -0.00015 -0.00004 -0.00008 0.00004 0.00019 0.00007 0.00021 0.00010 -0.00003 0.00002 -0.00032 0.00015 -0.00002 -0.00049 -0.00006 0.00025 0.00015 0.00024 0.00003 0.00007 0.00003 -0.00004 -0.00007 0.00008 0.00006 -0.00006 -0.00027 -0.00006 0.00001 -0.00001 0.00000 -0.00012 -0.00004 -0.00013 -0.00004 -0.00021 0.00039 -0.00003 0.00070 0.00048 0.00048 -0.00031 -0.00011 -0.00003 0.00005 -0.00011 0.00006 -0.00005 0.00000 0.00004 -0.00014 0.00020 -0.00007 0.00004 -0.00007 0.00003 0.00009 -0.00002 -0.00007 0.00003 0.00017 -0.00020 -0.00013 0.00003 0.00009 -0.00017 0.00006 0.00011 -0.00010 0.00001 0.00010 0.00000 -0.00001 0.00002 -0.00010 -0.00012 0.00022 0.00311 0.00027 0.00203 -0.00081 -0.00166 -0.00299 -0.00041 -0.00173 0.00070 0.00043 -0.00069 -0.00096 -0.00181 0.00104 -0.00015 0.00063 -0.00104 0.00056 -0.00082 0.00026 -0.00065 0.00037 0.00036 -0.00077 -0.00031 0.00064 -0.00067 0.00028 0.00207 0.00138 0.00077 0.00008 -0.00019 -0.00047 0.00007 -0.00021 0.00020 0.00019 -0.00007 -0.00008 -0.00039 -0.00140 0.00045 -0.00057 -0.00001 -0.00007 0.00027 0.00022 0.00001 -0.00003 0.00002 -0.00002 -0.00014 -0.00005 -0.00009 0.00001 0.00014 0.00005 0.00018 0.00009 3.43376 2.38834 2.69511 2.64189 2.68872 2.58977 1.93278 2.55562 2.51853 2.68802 2.66039 2.54708 2.59161 1.92268 1.92129 2.75379 2.68166 2.68099 2.82899 2.66138 2.06526 2.66394 2.06871 2.66318 2.06628 2.66226 2.06627 1.84518 2.13403 2.29646 1.95226 2.08177 2.08876 1.84421 1.93586 2.11877 2.06454 2.09201 2.12650 2.23734 1.83773 2.20805 2.07628 2.10210 2.10479 1.94077 2.27004 2.07236 2.08453 2.08505 2.11339 2.08944 2.11819 2.07458 2.15908 2.14602 1.97809 2.08607 2.09591 2.10120 2.08036 2.09960 2.10310 2.25307 1.97583 2.05427 2.08231 2.07994 2.12089 -0.08436 -2.64594 -3.10846 0.61314 -3.09056 0.03946 -0.08186 3.04816 -2.93380 0.20168 0.35921 -2.78849 0.09335 2.65234 -0.06614 3.07122 3.10926 -0.01845 0.01815 -3.12852 3.13666 -0.00633 -0.00602 3.14085 -3.13758 -0.00045 0.02187 -3.12418 0.01587 -3.12203 -3.13703 0.00825 3.11861 -0.04505 -0.01687 3.10266 -3.11057 0.07909 0.02481 -3.06871 0.00857 -3.13163 -3.13752 0.00546 -0.00321 3.14128 -3.12238 0.02211 -0.01245 -3.13688 3.08227 -0.04217 -3.13617 0.01564 0.00252 -3.12886 -3.13911 -0.00772 -0.01471 3.11668 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000040 0.007370 0.001316 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.003906e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 5 6 6 7 7 8 8 8 9 10 10 11 12 12 13 13 15 15 16 16 18 14 4 9 10 5 19 11 9 17 14 17 17 24 25 11 12 13 14 15 20 16 21 18 22 18 23 1.8171 1.2638 1.4264 1.3979 1.4228 1.3707 1.0228 1.3522 1.3327 1.4223 1.4078 1.3478 1.3714 1.0175 1.0167 1.4572 1.419 1.4188 1.4972 1.4084 1.0929 1.4097 1.0947 1.4094 1.0934 1.4089 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 4 9 3 3 5 4 9 14 17 17 24 3 3 6 3 3 12 5 5 9 10 10 15 10 10 16 2 2 7 12 12 18 13 13 18 6 6 7 1 1 15 3 3 3 4 4 4 5 6 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 17 17 17 18 18 18 9 10 10 5 19 19 11 17 17 24 25 25 6 11 11 12 13 13 9 14 14 15 20 20 16 21 21 7 11 11 18 22 22 18 23 23 7 8 8 15 16 16 105.7331 122.2486 131.579 111.8164 119.249 119.6499 105.6833 110.9226 121.3982 118.2863 119.8695 121.8356 128.1928 105.2943 126.5101 118.9698 120.4297 120.5996 111.1955 130.0677 118.7362 119.4295 119.4662 121.0923 119.714 121.3538 118.8761 123.7134 122.9557 113.3308 119.5329 120.0832 120.3837 119.2016 120.2979 120.4931 129.0917 113.2073 117.7002 119.313 119.1787 121.5058 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 9 9 10 10 4 4 10 10 4 4 9 9 3 19 4 4 17 17 9 9 17 17 14 14 24 24 25 25 3 3 6 6 3 3 13 13 3 3 12 12 5 5 9 9 10 10 20 20 10 10 21 21 12 12 22 22 13 13 23 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 4 4 4 4 9 9 9 9 10 10 10 10 5 5 11 11 9 9 17 17 14 14 17 17 17 17 17 17 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 5 19 5 19 6 11 6 11 12 13 12 13 11 11 9 14 3 11 7 8 2 11 6 8 6 7 6 7 5 14 5 14 15 20 15 20 16 21 16 21 2 7 2 7 18 22 18 22 18 23 18 23 1 16 1 16 1 15 1 -5.0113 -151.6167 -178.2177 35.1769 -176.981 2.4321 -4.667 174.7461 -168.1344 11.531 20.6208 -159.7138 5.4523 151.9081 -3.7807 175.9319 178.2069 -1.0888 1.0874 -179.266 179.7543 -0.3841 -0.3654 180.0014 -179.7527 -0.0625 1.2913 -179.0184 0.7911 -178.9582 -179.7828 0.468 178.694 -2.5539 -0.9708 177.7813 -178.2342 4.5206 1.4257 -175.8195 0.5135 -179.3493 -179.792 0.3452 -0.1832 179.9858 -178.9145 1.2545 -0.7138 -179.7283 176.5997 -2.4149 -179.6811 0.8988 0.1493 -179.2707 -179.8658 -0.445 -0.8533 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 0 255.59959999999984 AuxInfo=1/0/N:15,16,12,13,18,10,11,9,14,17,1,8,6,7,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,18.1/rA:25ClO1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;;;;s3s6;s3;s5s9;s10;s10;s2s7s11;s12;s13;s6s7s8;s1s15s16;s4;s12;s13;s15;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.367415 0.000000 5.929488 4.708061 0.000000 6.766991 4.349676 1.455054 0.000000 8.002662 3.064549 2.312523 1.364184 0.000000 6.917486 4.186511 2.478052 3.573053 3.565358 0.000000 9.286415 2.302291 4.168892 4.556315 3.735311 2.497514 0.000000 8.687404 4.645951 4.827734 5.782913 5.424061 2.364731 2.343785 0.000000 6.832686 3.696311 1.427551 2.281583 2.310800 1.313416 2.769690 3.522110 0.000000 4.483799 6.017744 1.448749 2.491731 3.611681 3.130272 5.245162 5.428980 2.527847 0.000000 8.066325 2.396365 2.312211 2.182226 1.318147 2.507350 2.449141 4.135627 1.497824 3.645680 0.000000 3.987391 6.792699 2.433090 3.749347 4.735428 3.151376 5.587422 5.179153 3.100022 1.408062 4.492642 0.000000 3.988559 6.773728 2.493612 2.885047 4.136982 4.366003 6.285977 6.624881 3.645422 1.404607 4.477462 2.451941 0.000000 9.316129 1.200719 3.738519 3.682366 2.598168 2.985796 1.409931 3.663364 2.578809 5.004515 1.519695 5.671334 5.882069 0.000000 2.693329 8.118005 3.715957 4.895507 5.990078 4.402246 6.862299 6.224888 4.444102 2.416883 5.821257 1.394355 2.818245 6.997724 0.000000 2.692451 8.105184 3.757027 4.272993 5.532371 5.339735 7.443767 7.470805 4.841624 2.415823 5.812067 2.817863 1.396434 7.172075 2.444724 0.000000 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0.000000 4.102595 7.037080 2.466181 2.912779 4.261728 4.534716 6.533022 6.817894 3.795979 1.418751 4.647919 2.464990 0.000000 9.579284 1.263845 3.682717 3.645278 2.583887 2.979730 1.407802 3.637044 2.542200 5.041327 1.497179 5.599456 6.097747 0.000000 2.792067 8.183278 3.734731 4.927731 6.042667 4.393990 6.874988 6.195258 4.471967 2.441551 5.828434 1.408374 2.833325 7.003091 0.000000 2.789798 8.399015 3.749902 4.316438 5.666198 5.520546 7.719387 7.698779 4.999714 2.445979 5.989585 2.840006 1.409702 7.409645 2.458972 0.000000 8.522053 3.571005 3.634111 4.440662 4.044717 1.422314 1.347819 1.371404 2.269969 4.544997 2.712238 4.477700 5.878996 2.403250 5.776472 6.920655 0.000000 1.817084 8.885713 4.222891 5.132430 6.406931 5.446911 7.850006 7.417040 5.253737 2.800349 6.467244 2.434465 2.431086 7.782153 1.409358 1.408881 6.861570 0.000000 6.779426 5.117349 2.122811 1.022818 2.076565 4.438401 5.472180 6.654288 3.167606 2.774863 3.091039 4.108011 2.785894 4.533092 5.096913 4.110381 5.382271 5.081446 0.000000 4.975496 6.368486 2.662427 4.076200 4.802991 2.342736 4.819966 4.098963 2.759517 2.175736 4.199332 1.092885 3.448918 5.134918 2.183494 3.932546 3.671268 3.433617 4.588968 0.000000 4.951769 6.875076 2.725981 2.609181 3.941736 5.039962 6.731516 7.344253 4.079050 2.197156 4.610980 3.462854 1.094712 6.086517 3.926742 2.162440 6.275879 3.417529 2.282391 4.360004 0.000000 2.923200 8.838886 4.618315 5.893229 6.926214 4.815671 7.310697 6.296795 5.149896 3.435658 6.567226 2.173247 3.926716 7.617764 1.093448 3.446937 6.107261 2.177342 6.112034 2.520963 5.019885 0.000000 2.921609 9.187466 4.638821 4.973240 6.337629 6.550116 8.670900 8.747880 5.944312 3.440376 6.816896 3.933332 2.176734 8.267453 3.447684 1.093444 7.933279 2.178073 4.616192 5.025795 2.490359 4.346679 0.000000 9.946716 4.754233 5.654554 6.496951 6.014116 3.268268 2.497848 1.017458 4.318847 6.419988 4.662201 6.074476 7.781058 3.904298 7.210107 8.697017 2.058742 8.433618 7.438728 5.110902 8.257147 7.286585 9.738819 0.000000 8.344327 5.590381 4.892316 6.029440 5.930321 2.475217 3.252214 1.016738 3.788138 5.307582 4.664357 4.675104 6.674755 4.469006 5.655231 7.394524 2.074454 6.943893 6.910692 3.663464 7.327958 5.613490 8.460724 1.777731 0.000000 0.9548281 0.1747836 0.1484094 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 194 194 194 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 8001 NPrTT= 41439 LenC2= 6928 LenP2D= 23040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.62D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 196 196 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1247.53693656590 -1247.39274183533 0.144194730573 -1247.36098733460 0.031754500731 -1245.95653129151 1.404456043091 -1245.95650767019 0.000023621320 -1245.79694898867 0.159558681516 -1246.71210235512 -0.915153366447 -1243.17316966808 3.538932687037 -1247.63692488192 -4.463755213837 -1247.81499789125 -0.178073009334 -1247.88250471383 -0.067506822574 -1247.90114256422 -0.018637850390 -1247.90647791732 -0.005335353106 -1247.90708961358 -0.000611696256 -1247.90722654579 -0.000136932210 -1247.90723721565 -0.000010669858 -1247.90724173357 -0.000004517924 -1247.90724212758 -0.000000394008 -1247.90724217394 -0.000000046360 -1247.90724218636 -0.000000012418 -1247.90724218712 -0.000000000767 -1247.90724218726 -0.000000000139 -1247.90724218730 -0.000000000034 -1247.90724219 23 1.243643715659e+03 -5.547181441624e+03 1.747100188118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522804. IVT= 143436 IEndB= 143436 NGot= 402653184 MDV= 192312993 LenX= 192312993 LenY= 192271748 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.53593692e+00 8.70997121e-01 6.38272340e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.044314206 0.012698077 -0.008495287 -0.069946543 -0.055595368 -0.010030172 -0.000705896 0.010505879 -0.026239125 0.009802621 0.002136913 0.014617095 -0.008353670 -0.028429848 -0.000489298 -0.003796516 0.017322660 -0.001575939 0.000797692 0.011827940 -0.000150662 0.000713308 -0.005744027 -0.000655228 -0.015155854 -0.021348026 0.009255502 -0.012143501 -0.000992372 0.012717410 0.008446607 0.038229562 -0.001989859 -0.007386255 0.005088149 0.004830836 -0.005232694 -0.008350991 -0.000216263 0.070028444 0.044817638 0.011552229 -0.000238381 0.007375952 0.000911086 0.003032748 -0.005179847 -0.003370651 0.008584020 -0.015583798 0.000896514 -0.021932836 -0.006493467 0.004324937 -0.003051169 0.000555824 -0.006389185 0.000234648 -0.002299218 -0.000371035 -0.002228056 -0.001266635 0.000217592 0.000816311 0.000863296 0.000154803 0.001081451 -0.000407917 -0.000810168 -0.007298830 -0.002129134 -0.000727987 0.009618146 0.002398758 0.002032853 0.070028444 0.017820694 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1247.92658557222 -1247.92660529084 -0.000019718622 -1247.92660389018 0.000001400664 -1247.92660566040 -0.000001770216 -1247.92660568406 -0.000000023665 -1247.92660571922 -0.000000035159 -1247.92660572149 -0.000000002269 -1247.92660572158 -0.000000000089 -1247.92660572162 -0.000000000046 -1247.92660572164 -0.000000000019 -1247.92660572 10 1.243181907484e+03 -5.527401241104e+03 1.737276160638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522804. IVT= 143436 IEndB= 143436 NGot= 402653184 MDV= 192312993 LenX= 192312993 LenY= 192271748 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.727303 -18.727307 -14.145630 -14.141304 -14.094991 -14.031476 -14.019635 -13.983457 -10.021501 -10.021471 -10.006071 -9.999961 -9.997523 -9.974116 -9.961108 -9.956887 -9.953338 -9.949979 -9.206278 -7.032151 -7.018300 -7.017838 -1.066752 -0.941510 -0.925846 -0.907264 -0.852737 -0.839684 -0.806289 -0.796112 -0.787260 -0.728507 -0.721790 -0.653732 -0.636847 -0.621141 -0.594691 -0.568999 -0.556959 -0.541265 -0.509750 -0.491917 -0.476472 -0.470814 -0.461753 -0.451301 -0.443838 -0.435207 -0.423047 -0.399163 -0.388583 -0.375610 -0.362104 -0.357890 -0.345018 -0.330401 -0.318105 -0.311215 -0.295468 -0.292217 -0.274851 -0.269433 -0.249954 -0.222171 -0.210452 -0.208832 -0.191400 -0.130159 -0.085011 -0.075429 -0.037867 -0.035284 -0.026828 -0.004987 0.040505 0.057553 0.060134 0.067819 0.081355 0.089166 0.099667 0.109606 0.117871 0.125626 0.134658 0.147048 0.170040 0.173768 0.180913 0.189001 0.202447 0.215184 0.220639 0.231137 0.242832 0.245316 0.255424 0.270700 0.282722 0.287502 0.292153 0.295492 0.304274 0.310772 0.318255 0.326963 0.329494 0.335624 0.341556 0.347472 0.351727 0.365121 0.366008 0.372845 0.384443 0.385872 0.398240 0.405658 0.412664 0.420479 0.428727 0.441327 0.446338 0.457609 0.475110 0.480706 0.496630 0.509140 0.513479 0.533593 0.543545 0.553996 0.567530 0.571002 0.578121 0.594875 0.605555 0.619026 0.634265 0.660594 0.664579 0.672254 0.682050 0.700852 0.714776 0.723427 0.748952 0.753468 0.768144 0.803281 0.818230 0.830687 0.838617 0.860422 0.868626 0.895107 0.901927 0.915400 0.921850 0.936724 0.963570 0.979062 0.997581 1.017343 1.038785 1.070924 1.091546 1.095520 1.158682 1.197271 1.237498 1.243224 1.320033 1.325744 1.383285 1.384230 1.422956 1.450220 1.501989 1.726541 5.851335 5.883668 5.885696 8.786725 22.229029 22.331999 22.438464 22.486882 22.525692 22.536862 22.579072 22.635915 22.653197 22.729157 31.326812 31.432625 31.441750 31.477462 31.528866 31.543862 41.578062 217.689102 137.016878 29.117246 22.046353 22.044680 22.047078 22.045621 22.045871 22.045449 15.958384 15.953377 15.956296 15.957330 15.956529 15.950901 15.954670 15.954875 15.954645 15.954140 21.398144 20.478984 20.497624 20.497788 1.923717 2.182744 2.169064 2.172190 1.943279 1.901439 2.109290 2.266634 2.100242 1.626277 2.110547 1.845519 1.845211 1.793767 1.627729 1.780278 1.416600 1.708565 1.629858 1.648045 1.446917 1.694808 1.540111 1.591929 1.753059 1.452123 1.213442 1.195117 1.249774 1.936159 1.422124 1.418598 2.428038 1.600291 1.550289 2.056548 1.882957 2.391004 1.183911 1.942599 1.811483 1.810315 2.065696 2.008685 2.311120 2.023177 1.400497 1.788365 2.623721 2.021595 2.135129 2.297991 2.113687 1.577328 1.869274 1.683544 2.268487 2.341087 1.859701 1.692681 1.391132 1.502048 1.909481 1.667164 1.471715 1.633260 1.843923 1.839335 1.670319 1.742113 1.293335 2.144759 1.616203 1.345253 1.189222 1.431786 1.609897 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2017-12-20T10:19:07.000+01:00 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 N N N N C C C C C C C C C C H H H H H H H 0.009167 -0.155338 -0.224815 -0.289486 0.064123 -0.112767 -0.055777 -0.565210 0.129902 0.412754 -0.152713 -0.328382 -0.352859 0.041448 -0.199248 -0.179819 0.022048 -0.169597 0.348232 0.285801 0.271507 0.261889 0.262430 0.344464 0.332246 0.00000 -14.03148 -14.01963 -13.98346 -10.02150 -10.02147 -10.00607 -9.99996 -9.99752 -9.97412 -9.96111 -9.95689 -9.95334 -9.94998 -9.20628 -7.03215 -7.01830 -7.01784 -1.06675 -0.94151 -0.92585 -0.90726 -0.85274 -0.83968 -0.80629 -0.79611 -0.78726 -0.72851 -0.72179 -0.65373 -0.63685 -0.62114 -0.59469 -0.56900 -0.55696 -0.54127 -0.50975 -0.49192 -0.47647 -0.47081 -0.46175 -0.45130 -0.44384 -0.43521 -0.42305 -0.39916 -0.38858 -0.37561 -0.36210 -0.35789 -0.34502 -0.33040 -0.31811 -0.31122 -0.29547 -0.29222 -0.27485 -0.26943 -0.24995 -0.22217 -0.21045 -0.20883 -0.19140 -0.13016 -0.08501 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-0.00802 -0.45814 -0.18732 -0.25125 0.46414 0.01037 -1.42280 0.26656 1.34415 0.66158 -0.44010 0.80932 0.43596 0.30949 0.46602 0.49279 0.79750 1.21962 -0.64822 0.38802 0.51065 -0.34765 0.05028 -0.09484 -0.17133 -0.02027 0.20124 0.59381 0.09979 0.41872 -0.17295 0.29784 0.37413 -0.09157 0.38974 0.51476 -0.00188 0.16133 0.10529 0.00042 0.00049 0.00548 -0.01902 -0.02543 -0.01934 0.05753 0.02207 0.00220 -0.00578 -0.00749 0.02249 -0.00596 -0.00511 -0.00748 -0.00871 -0.01009 0.01496 -0.02625 0.00062 0.01182 -0.00377 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74384 1.22401 0.97471 1.01021 1.09051 0.92758 1.78309 1.80188 1.80244 0.22875 0.22725 0.22777 0.67417 0.91363 0.91464 0.58007 0.93393 0.97276 1.13256 0.85912 0.97876 0.86183 1.14894 1.21980 0.99296 0.30380 0.35632 0.36066 1.15920 0.83095 0.82852 0.75408 1.00230 0.88492 1.17439 0.11581 0.06302 0.40575 1.15937 0.83093 0.85231 0.73833 0.93611 0.89939 1.18725 0.13111 0.14338 0.41354 1.16011 0.82986 0.92204 0.81550 0.82278 1.12127 0.86235 -0.04328 0.20121 0.24524 1.15968 0.83038 0.87557 0.75665 1.00730 0.98803 0.95320 0.15121 0.10142 0.32480 1.15968 0.83043 0.87920 0.71823 1.07583 0.94566 0.93248 0.20384 -0.01461 0.32743 1.15909 0.83131 0.82712 0.72581 1.00916 0.96138 1.17693 0.18630 0.18223 0.51441 1.17431 0.81403 0.77634 0.22850 0.84308 0.92396 0.82320 0.04330 -0.02443 0.19398 1.17433 0.81414 0.76374 0.31083 0.79519 0.94978 0.84754 -0.08771 -0.18204 0.17533 1.17432 0.81391 0.76716 0.45482 0.94818 0.82790 0.82821 0.00310 0.09488 0.23217 1.17435 0.81407 0.75496 0.55761 0.94574 0.91368 0.76470 0.07470 0.10289 0.22340 1.17433 0.81411 0.74833 0.55183 0.90934 0.92633 0.79537 0.04566 0.17119 0.24082 1.17449 0.81412 0.78916 0.24127 0.87216 0.87027 0.76614 0.14504 0.10151 0.18202 1.17438 0.81406 0.75394 0.53906 0.90500 0.94165 0.76860 -0.04162 0.12655 0.21647 1.17438 0.81409 0.75413 0.52967 0.92883 0.91136 0.77495 0.07015 0.00813 0.21526 1.17449 0.81426 0.78853 0.23454 0.87039 0.86971 0.77322 0.25047 0.00187 0.19265 1.17449 0.81400 0.75076 0.65140 0.77216 0.93378 0.83002 -0.03838 -0.00014 0.23827 0.48303 0.16813 0.50341 0.18233 0.51410 0.24000 0.50992 0.22700 0.51007 0.22541 0.48562 0.16886 0.48904 0.18207 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O N N N N N N C C C C C C C C C C H H H H H H H -0.031246 -0.214748 -0.218938 -0.291717 0.062922 -0.148233 -0.058172 -0.573731 0.203735 0.438882 -0.144645 -0.326097 -0.377304 0.043829 -0.198103 -0.180953 0.029871 -0.126370 0.348846 0.314264 0.245893 0.263075 0.264524 0.345525 0.328893 0.00000 3.05051764e+00 6.47770639e-01 2.30718162e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7536 1.6465 0.5864 7.9482 -151.4845 -89.7282 -111.2338 -22.6473 1.3139 -1.6013 -34.0024 27.7540 6.2484 -22.6473 1.3139 -1.6013 27.4720 27.7460 -9.1398 -29.9330 39.9538 -13.2047 -47.7543 -15.2546 -3.1967 7.2958 -8251.7254 -1103.5881 -140.9294 -470.1962 21.1877 -334.5912 -7.2034 20.0564 27.8321 -1305.8880 -1225.5532 -265.5018 28.0705 35.2539 -24.9749 0 -1247.9266057 7.918E-9 7.969E-5 -25.2799289,20.6344325,4.6454964,-16.8377069,0.9768376,-1.1905389 C01 [X(C10H7Cl1N6O1)] 3.0505176 0.6477706 0.2307182 @ -0.000003396 -0.000004464 -0.000010532 0.000007938 0.000032593 0.000077087 0.000052958 -0.000164149 -0.000183654 -0.000247008 0.000185928 0.000180251 0.000158657 -0.000168992 -0.000008340 0.000092992 0.000028661 -0.000032134 -0.000111200 -0.000046501 0.000026714 -0.000005381 -0.000008383 -0.000048612 0.000037716 0.000081479 0.000200090 0.000059190 -0.000000473 -0.000050346 -0.000111540 -0.000026667 -0.000059191 0.000009001 -0.000059587 0.000015044 -0.000004947 0.000064883 0.000003368 0.000065505 -0.000028798 -0.000186330 0.000068247 0.000078411 0.000005968 0.000103495 0.000014346 -0.000008371 0.000012759 0.000096326 0.000095855 -0.000169325 -0.000067194 -0.000000301 -0.000001977 0.000001509 0.000009909 0.000008122 0.000021370 -0.000026628 -0.000001814 -0.000003353 -0.000003306 -0.000006584 -0.000017572 -0.000003957 -0.000014793 0.000006698 0.000011010 0.000018547 0.000002353 0.000000747 -0.000017159 -0.000018424 -0.000004342 255.59959999999984 AuxInfo=1/0/N:15,16,12,13,18,10,11,9,14,17,1,8,6,7,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,18.1/rA:25ClO1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;;;;s3s6;s3;s5s9;s10;s10;s2s7s11;s12;s13;s6s7s8;s1s15s16;s4;s12;s13;s15;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000232283 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H7ClN6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.59959999999984 0 1 AuxInfo=1/0/N:15,16,12,13,18,10,11,9,14,17,1,8,6,7,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,18.1/rA:25ClO1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;;;;s3s6;s3;s5s9;s10;s10;s2s7s11;s12;s13;s6s7s8;s1s15s16;s4;s12;s13;s15;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15169.inp" -scrdir="/scratch/" chk=000232283-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 000232283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.000259 0.000087 0.027365 0.008608 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.238831e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1299.0165297830 202 472 202 67 67 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 0 255.59959999999984 AuxInfo=1/0/N:15,16,12,13,18,10,11,9,14,17,1,8,6,7,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,18.1/rA:25ClO1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;;;;s3s6;s3;s5s9;s10;s10;s2s7s11;s12;s13;s6s7s8;s1s15s16;s4;s12;s13;s15;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.696436 0.000000 6.039893 4.698107 0.000000 6.912572 4.342432 1.426361 0.000000 8.208757 3.055246 2.316577 1.370709 0.000000 7.127825 4.243534 2.456438 3.557995 3.597197 0.000000 9.579970 2.356758 4.128808 4.529286 3.738152 2.501439 0.000000 8.936028 4.683867 4.771233 5.729235 5.412161 2.332596 2.327188 0.000000 7.043420 3.713772 1.397947 2.251692 2.318802 1.332670 2.755364 3.496124 0.000000 4.617427 6.103084 1.422818 2.494939 3.659417 3.167417 5.300476 5.447799 2.572684 0.000000 8.281447 2.428482 2.269879 2.170136 1.352242 2.492033 2.427537 4.083485 1.457197 3.677246 0.000000 4.105380 6.780930 2.448250 3.764537 4.754850 3.067339 5.511739 5.059707 3.071381 1.419041 4.441819 0.000000 4.102595 7.037081 2.466182 2.912779 4.261728 4.534716 6.533022 6.817894 3.795979 1.418751 4.647919 2.464990 0.000000 9.579284 1.263845 3.682716 3.645277 2.583886 2.979730 1.407802 3.637045 2.542200 5.041327 1.497178 5.599456 6.097747 0.000000 2.792068 8.183278 3.734732 4.927731 6.042667 4.393990 6.874987 6.195258 4.471967 2.441551 5.828434 1.408375 2.833325 7.003091 0.000000 2.789798 8.399015 3.749902 4.316438 5.666198 5.520545 7.719387 7.698779 4.999713 2.445979 5.989584 2.840006 1.409701 7.409645 2.458973 0.000000 8.522053 3.571006 3.634111 4.440661 4.044717 1.422313 1.347819 1.371404 2.269969 4.544996 2.712237 4.477699 5.878996 2.403251 5.776471 6.920654 0.000000 1.817085 8.885713 4.222891 5.132430 6.406931 5.446911 7.850006 7.417040 5.253737 2.800349 6.467244 2.434465 2.431085 7.782153 1.409358 1.408881 6.861569 0.000000 6.779427 5.117348 2.122811 1.022818 2.076565 4.438401 5.472180 6.654288 3.167606 2.774863 3.091039 4.108011 2.785894 4.533091 5.096913 4.110381 5.382271 5.081446 0.000000 4.975497 6.368486 2.662428 4.076199 4.802991 2.342736 4.819966 4.098963 2.759516 2.175735 4.199332 1.092884 3.448918 5.134917 2.183494 3.932546 3.671267 3.433617 4.588969 0.000000 4.951770 6.875076 2.725981 2.609181 3.941736 5.039962 6.731516 7.344253 4.079050 2.197157 4.610981 3.462854 1.094713 6.086516 3.926742 2.162440 6.275879 3.417529 2.282391 4.360005 0.000000 2.923201 8.838886 4.618316 5.893230 6.926214 4.815671 7.310697 6.296794 5.149895 3.435658 6.567226 2.173247 3.926716 7.617763 1.093448 3.446938 6.107260 2.177343 6.112034 2.520963 5.019886 0.000000 2.921609 9.187466 4.638821 4.973240 6.337629 6.550115 8.670900 8.747880 5.944312 3.440376 6.816897 3.933332 2.176733 8.267452 3.447684 1.093444 7.933279 2.178073 4.616193 5.025795 2.490360 4.346679 0.000000 9.946716 4.754233 5.654555 6.496951 6.014117 3.268268 2.497848 1.017458 4.318847 6.419988 4.662201 6.074475 7.781058 3.904298 7.210106 8.697017 2.058742 8.433618 7.438729 5.110902 8.257147 7.286584 9.738819 0.000000 8.344327 5.590382 4.892316 6.029440 5.930322 2.475217 3.252214 1.016738 3.788138 5.307582 4.664357 4.675104 6.674755 4.469007 5.655231 7.394524 2.074453 6.943893 6.910692 3.663464 7.327958 5.613489 8.460724 1.777731 0.000000 C10H7ClN6O 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 0 255.59959999999984 AuxInfo=1/0/N:15,16,12,13,18,10,11,9,14,17,1,8,6,7,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,18.1/rA:25ClO1NNN2N2N2NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s4;;;;s3s6;s3;s5s9;s10;s10;s2s7s11;s12;s13;s6s7s8;s1s15s16;s4;s12;s13;s15;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9548280 0.1747836 0.1484094 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= 8001 NPrTT= 41439 LenC2= 6928 LenP2D= 23040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.62D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 195 195 195 196 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1247.53249874012 -1247.19946501860 0.333033721517 -1247.42039569200 -0.220930673404 -1245.62511723712 1.795278454886 -1247.60116104243 -1.976043805313 -1247.76957767737 -0.168416634943 -1247.91365598597 -0.144078308594 -1247.92289953519 -0.009243549227 -1247.92558764665 -0.002688111459 -1247.92634855927 -0.000760912611 -1247.92651769352 -0.000169134253 -1247.92653433453 -0.000016641015 -1247.92653855498 -0.000004220444 -1247.92657858534 -0.000040030368 -1247.92657856746 0.000000017889 -1247.92657870658 -0.000000139125 -1247.92657889143 -0.000000184847 -1247.92657896293 -0.000000071508 -1247.92657896559 -0.000000002658 -1247.92657896572 -0.000000000128 -1247.92657896577 -0.000000000045 -1247.92657896576 0.000000000010 -1247.92657897 22 1.243181977819e+03 -5.527401331101e+03 1.737276244533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523132. IVT= 143764 IEndB= 143764 NGot= 402653184 MDV= 192312665 LenX= 192312665 LenY= 192271420 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= 20503 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214387077. 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= 20503 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= 1.16D-14 1.28D-09 XBig12= 1.06D+03 2.04D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.16D-14 1.28D-09 XBig12= 3.57D+02 3.44D+00. 75 vectors produced by pass 2 Test12= 1.16D-14 1.28D-09 XBig12= 1.80D+00 1.90D-01. 75 vectors produced by pass 3 Test12= 1.16D-14 1.28D-09 XBig12= 3.21D-03 7.58D-03. 71 vectors produced by pass 4 Test12= 1.16D-14 1.28D-09 XBig12= 7.78D-07 5.91D-05. 21 vectors produced by pass 5 Test12= 1.16D-14 1.28D-09 XBig12= 1.37D-10 1.57D-06. 2 vectors produced by pass 6 Test12= 1.16D-14 1.28D-09 XBig12= 3.90D-14 2.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 394 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.571 -6.126 190.717 -0.682 3.814 64.133 601.289 -15.942 494.947 -4.156 13.623 99.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1434.200S 2017-12-20T10:25:11.000+01:00 -100.72731 -18.72731 -14.14563 -14.14130 -14.09499 -14.03147 -14.01963 -13.98346 -10.02150 -10.02147 -10.00607 -9.99996 -9.99752 -9.97412 -9.96110 -9.95688 -9.95333 -9.94998 -9.20628 -7.03215 -7.01830 -7.01784 -1.06675 -0.94151 -0.92585 -0.90726 -0.85274 -0.83968 -0.80629 -0.79611 -0.78726 -0.72851 -0.72179 -0.65373 -0.63685 -0.62114 -0.59469 -0.56900 -0.55696 -0.54126 -0.50975 -0.49192 -0.47647 -0.47081 -0.46175 -0.45130 -0.44384 -0.43521 -0.42305 -0.39916 -0.38858 -0.37561 -0.36210 -0.35789 -0.34502 -0.33040 -0.31810 -0.31121 -0.29547 -0.29221 -0.27485 -0.26943 -0.24995 -0.22217 -0.21045 -0.20883 -0.19140 -0.13016 -0.08501 -0.07543 -0.03786 -0.03528 -0.02683 -0.00499 0.04050 0.05756 0.06013 0.06782 0.08136 0.08917 0.09967 0.10961 0.11788 0.12563 0.13466 0.14705 0.17005 0.17377 0.18091 0.18901 0.20246 0.21519 0.22066 0.23115 0.24284 0.24533 0.25544 0.27070 0.28273 0.28752 0.29216 0.29548 0.30429 0.31078 0.31825 0.32697 0.32949 0.33563 0.34155 0.34748 0.35173 0.36513 0.36606 0.37287 0.38443 0.38588 0.39824 0.40566 0.41267 0.42049 0.42873 0.44134 0.44634 0.45761 0.47511 0.48070 0.49662 0.50913 0.51347 0.53360 0.54353 0.55400 0.56753 0.57101 0.57811 0.59489 0.60556 0.61903 0.63425 0.66063 0.66457 0.67224 0.68204 0.70085 0.71476 0.72343 0.74897 0.75348 0.76815 0.80329 0.81823 0.83068 0.83862 0.86042 0.86863 0.89511 0.90191 0.91539 0.92185 0.93673 0.96356 0.97907 0.99759 1.01735 1.03879 1.07089 1.09155 1.09549 1.15867 1.19728 1.23749 1.24322 1.32003 1.32574 1.38329 1.38423 1.42296 1.45022 1.50199 1.72655 5.85133 5.88367 5.88569 8.78671 22.22903 22.33200 22.43847 22.48689 22.52570 22.53686 22.57908 22.63592 22.65320 22.72916 31.32681 31.43263 31.44175 31.47746 31.52887 31.54386 41.57806 217.68910 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O N N N N N N C C C C C C C C C C H H H H H H H -0.031267 -0.214738 -0.219001 -0.291714 0.062936 -0.148312 -0.058203 -0.573763 0.203817 0.439046 -0.144687 -0.326172 -0.377319 0.043862 -0.198122 -0.180980 0.029917 -0.126342 0.348839 0.314288 0.245896 0.263078 0.264530 0.345521 0.328889 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 17 18 Cl O N N N N N N C C C C C C C C C C -0.031267 -0.214738 -0.219001 0.057125 0.062936 -0.148312 -0.058203 0.100647 0.203817 0.439046 -0.144687 -0.011884 -0.131423 0.043862 0.064956 0.083550 0.029917 -0.126342 0.00000 3.06825828e+00 5.33066760e-01 2.82299475e-01 3.05571116e+02 -6.12579742e+00 1.90716831e+02 -6.82001671e-01 3.81438484e+00 6.41334289e+01 -7.7123 -1.7166 -0.0024 -0.0021 -0.0019 5.6758 36.5588 38.5041 70.5707 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 36.5574 38.4448 70.5701 101.0691 131.7076 179.2169 208.2988 232.0870 237.2513 298.1855 313.8641 326.5983 357.8595 394.8946 407.9135 415.9450 452.9045 482.5414 496.6362 500.0708 559.7063 563.3391 577.6439 619.8069 645.1086 654.3910 664.4011 702.1147 715.0811 716.4592 786.9368 801.8696 810.9608 836.8040 923.6159 941.2927 954.1537 973.0445 993.7753 998.5473 1045.8093 1077.6209 1112.1062 1135.9185 1155.6422 1193.6465 1201.7558 1277.2042 1302.6096 1344.1839 1357.5041 1372.2314 1404.7897 1414.8068 1448.0105 1485.9218 1497.1554 1561.8697 1580.4862 1594.7299 1603.1394 1620.2941 3149.4040 3164.9929 3176.3658 3181.0560 3548.4145 3552.2281 3710.1858 8.5232 4.5754 8.6611 9.1132 8.2518 7.7211 8.8600 9.6851 10.7041 6.2794 6.1939 4.5116 7.1702 3.3607 2.8097 2.0206 8.9318 5.2067 1.3690 2.4052 4.7015 7.2440 1.1400 7.2217 6.4330 6.5288 8.5335 3.8163 7.6043 10.7950 11.9080 8.8348 1.3706 1.3938 8.6172 1.3607 8.0424 1.3442 3.1774 3.5150 5.6234 2.6072 1.8968 2.8711 3.4717 1.1414 5.0349 4.7750 1.3226 2.3912 3.5218 7.2416 3.4989 3.2971 4.6136 2.8541 3.4105 5.2533 5.5260 3.7087 5.9909 3.0270 1.0895 1.0900 1.0963 1.0979 1.0453 1.0810 1.1060 0.0067 0.0040 0.0254 0.0548 0.0843 0.1461 0.2265 0.3074 0.3550 0.3290 0.3595 0.2835 0.5410 0.3088 0.2755 0.2060 1.0795 0.7143 0.1989 0.3544 0.8678 1.3545 0.2241 1.6346 1.5773 1.6473 2.2194 1.1084 2.2910 3.2648 4.3448 3.3470 0.5311 0.5751 4.3311 0.7103 4.3139 0.7498 1.8488 2.0650 3.6237 1.7838 1.3822 2.1827 2.7317 0.9581 4.2842 4.5893 1.3222 2.5455 3.8238 8.0341 4.0682 3.8885 5.6995 3.7128 4.5041 7.5504 8.1328 5.5571 9.0716 4.6822 6.3671 6.4332 6.5169 6.5455 7.7544 8.0364 8.9702 4.3922 2.6420 4.1688 2.3423 3.0216 2.7540 0.8875 0.7251 0.1538 1.0923 2.7275 1.5046 5.3197 94.4098 28.0116 199.1885 10.6572 34.2899 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