Gaussian 09 GINC-KIMIK2132 CBGUSER 000052839 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 201.56549999999993 0 1 AuxInfo=1/0/N:10,11,12,13,7,8,9,14,5,6,1,4,2,3/E:(1,2)(3,4)(5,6)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:26ClOONCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s3;s2s5;s3s5;s6;s9;s9;s10;s11;s1s12s13;s5;s6;s7;s7;s8;s8;s4;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4909.inp" -scrdir="/scratch/" chk=000052839.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000052839 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 6 7 6 8 5 21 22 7 8 15 9 16 17 18 19 20 10 11 12 23 13 24 14 25 14 26 1.7209 1.4315 1.4287 1.4317 1.4285 1.4572 1.0193 1.0195 1.5289 1.5294 1.0973 1.5091 1.0988 1.0954 1.0973 1.0972 1.0953 1.3963 1.3965 1.3948 1.0867 1.3949 1.0867 1.395 1.0871 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 6 5 5 21 4 4 4 7 7 8 2 2 2 3 3 9 2 2 2 5 5 17 3 3 3 5 5 19 6 6 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 8 21 22 22 7 8 15 8 15 15 3 9 16 9 16 16 5 17 18 17 18 18 5 19 20 19 20 20 10 11 11 12 23 23 13 24 24 14 25 25 14 26 26 12 13 13 111.049 111.0582 109.7046 109.8687 106.0092 110.6792 111.4256 109.2883 109.7025 107.9284 107.7046 112.7278 108.102 109.8588 108.0979 108.7711 109.2176 109.7815 107.668 108.8608 110.8295 111.9829 107.5877 109.7863 108.9079 107.7814 111.9415 110.7223 107.5792 120.1133 120.1059 119.7808 120.1163 121.4074 118.4708 120.1107 120.5923 119.2969 119.9991 119.211 120.7896 119.9974 119.2013 120.8013 120.0027 120.0016 119.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 7 7 7 6 6 6 8 8 8 6 6 6 21 21 21 22 22 22 4 4 4 8 8 8 15 15 15 4 4 4 7 7 7 15 15 15 2 2 3 3 16 16 6 6 11 11 6 6 10 10 9 9 23 23 9 9 24 24 10 10 25 25 11 11 26 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 7 7 7 6 6 6 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 9 16 5 17 18 2 9 16 5 19 20 7 8 15 7 8 15 2 17 18 2 17 18 2 17 18 3 19 20 3 19 20 3 19 20 10 11 10 11 10 11 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 1 13 1 13 1 12 1 12 60.0411 179.4644 -61.4407 -56.5477 -177.2885 66.3567 -60.0257 -179.4513 62.0713 56.5037 -66.3829 177.1862 54.8436 177.2025 -63.8869 -61.3185 61.0405 179.951 177.469 -63.7201 56.4271 54.1092 172.9201 -66.9327 -62.9793 55.8316 175.9788 -177.0128 -55.9355 64.0995 -54.093 66.9843 -172.9807 63.1357 -175.787 -55.752 -90.0478 89.9934 32.2594 -147.6995 150.4517 -29.5071 -179.9513 0.9126 0.0077 -179.1284 179.9553 -0.1595 -0.0036 179.8815 -0.0119 -179.8187 179.1493 -0.6574 0.0038 179.9716 -179.8828 0.085 179.9854 0.0121 -0.2109 179.8157 -179.9814 -0.008 0.0513 -179.9753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31704 LenC2= 5668 LenP2D= 19125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.00D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00192 0.00698 0.01023 0.01286 0.01604 0.02124 0.02148 0.02153 0.02158 0.02160 0.02167 0.02178 0.02199 0.02309 0.03779 0.03903 0.04959 0.05479 0.05675 0.06009 0.06321 0.06867 0.07200 0.09889 0.10125 0.11604 0.11836 0.12410 0.13121 0.15502 0.15873 0.15946 0.16017 0.16038 0.16119 0.16519 0.18695 0.21043 0.21503 0.21970 0.22256 0.23190 0.23783 0.24981 0.28053 0.28378 0.29286 0.31561 0.33338 0.33961 0.34027 0.34096 0.34216 0.34533 0.34833 0.35161 0.35181 0.35322 0.35931 0.37996 0.38822 0.39525 0.42085 0.42480 0.42770 0.44424 0.44637 0.46402 0.46513 0.47175 0.52908 RFO step: Lambda=-2.20082904D-07. 1 2 0.00066039 0.00000067 0.00000183 0.00000171 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 A43 A44 A45 A46 A47 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 D61 D62 D63 D64 D65 D66 3.45410 2.76689 2.79580 2.76116 2.79454 2.77324 1.92920 1.93339 2.93722 2.92178 2.08755 2.86151 2.11858 2.08230 2.10895 2.10721 2.07764 2.67443 2.67396 2.66941 2.06634 2.66958 2.06654 2.66048 2.06674 2.66009 2.06656 1.91700 1.92927 2.02866 2.02343 1.98279 1.98427 1.91167 1.89792 1.89411 1.89114 1.88210 1.95172 1.90070 1.87646 1.90160 1.87918 1.95483 1.94299 1.84511 1.91176 1.95077 1.90579 1.90635 1.93595 1.91235 1.85399 1.91644 1.93713 1.90689 2.09645 2.09741 2.08877 2.10264 2.08248 2.09788 2.10285 2.08277 2.09738 2.07129 2.10910 2.10278 2.07119 2.10899 2.10300 2.07737 2.07620 2.12961 1.06409 -3.11665 -0.99512 -1.00124 -3.12297 1.10823 -1.06947 3.11179 0.98811 1.00295 -1.11570 3.10967 1.46435 -2.69677 -0.64396 -0.93368 1.18839 -3.04199 3.06815 -1.15603 0.95518 0.93634 2.99535 -1.17662 -1.10292 0.95609 3.06730 -3.10572 -0.98948 1.12069 -0.93028 1.18597 -2.98705 1.11478 -3.05216 -0.94199 -2.64377 0.53386 -0.51072 2.66691 1.56634 -1.53922 -3.10288 0.05941 0.00286 -3.11804 3.10300 -0.05899 -0.00271 3.11848 0.00146 -3.13678 3.12218 -0.01607 -0.00176 3.13622 -3.12277 0.01520 3.13831 -0.00614 -0.00662 3.13212 -3.13816 0.00628 0.00703 -3.13171 -0.00008 -0.00004 0.00003 0.00004 -0.00004 0.00001 0.00003 0.00002 0.00006 0.00005 0.00001 -0.00001 0.00008 0.00001 0.00004 0.00005 0.00002 -0.00006 0.00011 0.00006 0.00000 -0.00004 0.00002 0.00002 0.00002 0.00011 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00012 -0.00011 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00004 0.00002 -0.00006 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00024 0.00005 0.00004 -0.00021 -0.00011 -0.00002 0.00000 -0.00002 0.00007 0.00005 0.00020 0.00010 0.00000 0.00007 0.00009 0.00001 -0.00011 0.00015 0.00005 -0.00001 -0.00003 -0.00002 -0.00003 0.00003 0.00007 0.00003 0.00000 -0.00008 0.00013 0.00017 -0.00001 0.00010 -0.00004 -0.00009 0.00009 0.00013 -0.00020 0.00012 0.00012 -0.00007 0.00007 -0.00027 0.00003 0.00014 -0.00005 -0.00005 0.00003 -0.00007 -0.00001 0.00004 0.00001 0.00013 0.00005 -0.00014 -0.00009 0.00058 -0.00047 -0.00011 0.00003 0.00003 -0.00007 0.00005 0.00016 -0.00022 0.00012 -0.00006 -0.00006 0.00006 -0.00006 0.00000 0.00006 0.00010 -0.00016 -0.00006 0.00017 0.00024 0.00039 0.00030 0.00036 -0.00020 -0.00046 -0.00038 0.00002 -0.00007 -0.00004 -0.00162 -0.00147 -0.00179 -0.00204 -0.00189 -0.00221 -0.00036 -0.00030 -0.00035 -0.00044 -0.00039 -0.00043 -0.00032 -0.00026 -0.00030 0.00004 0.00010 -0.00007 0.00020 0.00027 0.00009 0.00029 0.00036 0.00018 0.00030 0.00028 0.00056 0.00054 0.00029 0.00027 -0.00011 -0.00027 -0.00010 -0.00026 0.00003 -0.00019 -0.00001 -0.00023 0.00007 -0.00002 0.00023 0.00014 0.00013 0.00017 0.00035 0.00039 0.00013 0.00006 0.00022 0.00015 -0.00023 -0.00016 -0.00026 -0.00020 -0.00013 -0.00022 0.00008 0.00024 -0.00007 -0.00012 -0.00002 -0.00005 0.00018 0.00015 0.00000 -0.00018 0.00013 0.00003 0.00001 0.00008 0.00004 -0.00008 0.00011 0.00006 0.00002 -0.00006 0.00005 0.00006 0.00003 0.00014 0.00004 0.00002 0.00010 0.00045 0.00028 0.00052 -0.00005 0.00015 0.00013 -0.00021 -0.00003 0.00000 -0.00006 -0.00009 0.00019 -0.00003 0.00013 -0.00015 0.00000 -0.00010 0.00006 0.00001 -0.00009 0.00014 -0.00003 0.00008 0.00006 -0.00026 0.00010 0.00005 0.00004 -0.00007 0.00003 -0.00003 -0.00001 0.00004 -0.00002 -0.00008 0.00009 0.00008 -0.00011 0.00003 0.00006 0.00001 -0.00007 0.00009 0.00003 -0.00013 -0.00008 -0.00021 -0.00033 -0.00024 -0.00019 -0.00032 0.00010 0.00028 0.00039 0.00005 0.00033 0.00019 0.00062 0.00043 0.00060 -0.00116 -0.00135 -0.00119 0.00025 0.00012 0.00024 0.00024 0.00011 0.00022 0.00036 0.00024 0.00035 -0.00005 -0.00013 -0.00017 -0.00015 -0.00023 -0.00028 -0.00030 -0.00038 -0.00042 -0.00047 -0.00020 -0.00062 -0.00034 -0.00056 -0.00028 0.00044 0.00049 0.00016 0.00022 -0.00039 -0.00052 -0.00012 -0.00025 -0.00003 0.00010 -0.00009 0.00004 -0.00006 -0.00003 0.00007 0.00010 -0.00013 -0.00015 -0.00026 -0.00028 0.00017 0.00019 0.00015 0.00017 -0.00037 -0.00046 0.00013 0.00028 -0.00027 -0.00023 -0.00004 -0.00006 0.00016 0.00021 0.00005 0.00002 0.00023 0.00002 0.00009 0.00017 0.00005 -0.00019 0.00026 0.00011 0.00000 -0.00009 0.00003 0.00003 0.00006 0.00021 0.00006 0.00002 0.00002 0.00059 0.00046 0.00052 0.00005 0.00011 0.00004 -0.00012 0.00010 -0.00020 0.00006 0.00002 0.00012 0.00004 -0.00013 -0.00012 0.00014 -0.00015 0.00001 0.00004 -0.00016 0.00013 0.00001 0.00009 0.00020 -0.00021 -0.00004 -0.00004 0.00062 -0.00054 -0.00008 0.00000 0.00002 -0.00002 0.00004 0.00008 -0.00012 0.00020 -0.00018 -0.00003 0.00012 -0.00005 -0.00007 0.00015 0.00013 -0.00029 -0.00014 -0.00004 -0.00009 0.00014 0.00011 0.00004 -0.00009 -0.00019 0.00001 0.00007 0.00026 0.00015 -0.00100 -0.00104 -0.00119 -0.00320 -0.00324 -0.00339 -0.00011 -0.00018 -0.00011 -0.00020 -0.00028 -0.00020 0.00005 -0.00002 0.00005 -0.00001 -0.00003 -0.00024 0.00005 0.00003 -0.00018 -0.00001 -0.00002 -0.00024 -0.00017 0.00008 -0.00005 0.00020 -0.00027 -0.00002 0.00033 0.00022 0.00007 -0.00004 -0.00036 -0.00071 -0.00013 -0.00048 0.00004 0.00008 0.00014 0.00018 0.00008 0.00014 0.00043 0.00049 0.00000 -0.00009 -0.00004 -0.00013 -0.00005 0.00003 -0.00012 -0.00003 3.45373 2.76643 2.79593 2.76144 2.79427 2.77301 1.92916 1.93333 2.93738 2.92199 2.08760 2.86153 2.11881 2.08232 2.10903 2.10738 2.07769 2.67424 2.67423 2.66952 2.06634 2.66949 2.06657 2.66051 2.06680 2.66030 2.06662 1.91702 1.92929 2.02925 2.02389 1.98332 1.98432 1.91178 1.89797 1.89399 1.89124 1.88190 1.95179 1.90072 1.87658 1.90163 1.87905 1.95471 1.94313 1.84497 1.91177 1.95081 1.90563 1.90648 1.93596 1.91245 1.85419 1.91623 1.93709 1.90685 2.09706 2.09687 2.08869 2.10264 2.08250 2.09786 2.10288 2.08285 2.09726 2.07150 2.10893 2.10275 2.07131 2.10893 2.10294 2.07752 2.07634 2.12933 1.06395 -3.11669 -0.99521 -1.00109 -3.12286 1.10827 -1.06956 3.11160 0.98812 1.00302 -1.11544 3.10982 1.46335 -2.69781 -0.64516 -0.93688 1.18515 -3.04539 3.06804 -1.15621 0.95507 0.93614 2.99508 -1.17683 -1.10287 0.95607 3.06735 -3.10574 -0.98950 1.12045 -0.93023 1.18600 -2.98723 1.11477 -3.05218 -0.94223 -2.64394 0.53394 -0.51077 2.66711 1.56607 -1.53924 -3.10255 0.05963 0.00292 -3.11807 3.10264 -0.05970 -0.00284 3.11800 0.00151 -3.13670 3.12232 -0.01588 -0.00168 3.13636 -3.12235 0.01569 3.13831 -0.00623 -0.00666 3.13199 -3.13822 0.00631 0.00692 -3.13174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000028 0.003773 0.000660 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.126283e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 6 7 6 8 5 21 22 7 8 15 9 16 17 18 19 20 10 11 12 23 13 24 14 25 14 26 1.8278 1.4642 1.4795 1.4611 1.4788 1.4675 1.0209 1.0231 1.5543 1.5461 1.1047 1.5142 1.1211 1.1019 1.116 1.1151 1.0994 1.4152 1.415 1.4126 1.0935 1.4127 1.0936 1.4079 1.0937 1.4077 1.0936 -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 = 0.0001|-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 = 0.0001|-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 A43 A44 A45 A46 A47 6 6 5 5 21 4 4 4 7 7 8 2 2 2 3 3 9 2 2 2 5 5 17 3 3 3 5 5 19 6 6 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 8 21 22 22 7 8 15 8 15 15 3 9 16 9 16 16 5 17 18 17 18 18 5 19 20 19 20 20 10 11 11 12 23 23 13 24 24 14 25 25 14 26 26 12 13 13 109.8357 110.5388 116.2337 115.9341 113.6057 113.6904 109.5304 108.7431 108.5246 108.3541 107.8363 111.8255 108.9021 107.513 108.9535 107.6693 112.0033 111.3249 105.7173 109.5355 111.7711 109.1937 109.2259 110.9217 109.5697 106.2256 109.8039 110.9894 109.2567 120.1175 120.1726 119.6779 120.4721 119.3174 120.1998 120.4843 119.3342 120.1712 118.6763 120.8428 120.4806 118.6704 120.836 120.4932 119.0244 118.9577 122.0178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 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 D60 D61 D62 D63 D64 D65 7 7 7 6 6 6 8 8 8 6 6 6 21 21 21 22 22 22 4 4 4 8 8 8 15 15 15 4 4 4 7 7 7 15 15 15 2 2 3 3 16 16 6 6 11 11 6 6 10 10 9 9 23 23 9 9 24 24 10 10 25 25 11 11 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 7 7 7 6 6 6 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 9 16 5 17 18 2 9 16 5 19 20 7 8 15 7 8 15 2 17 18 2 17 18 2 17 18 3 19 20 3 19 20 3 19 20 10 11 10 11 10 11 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 1 13 1 13 1 12 1 60.9679 -178.5707 -57.016 -57.3667 -178.933 63.4972 -61.2762 178.2924 56.6143 57.4648 -63.9248 178.1712 83.9013 -154.5133 -36.8963 -53.4958 68.0896 -174.2933 175.7919 -66.2355 54.7278 53.6484 171.6211 -67.4156 -63.1926 54.7801 175.7434 -177.9448 -56.6929 64.2109 -53.3008 67.9511 -171.1452 63.8721 -174.876 -53.9722 -151.4766 30.5881 -29.2619 152.8028 89.7444 -88.1909 -177.7817 3.404 0.1638 -178.6505 177.7891 -3.3801 -0.1553 178.6755 0.0839 -179.7244 178.8877 -0.9206 -0.1006 179.6922 -178.9216 0.8711 179.8119 -0.3515 -0.3791 179.4574 -179.8035 0.3598 0.403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.56549999999993 AuxInfo=1/0/N:10,11,12,13,7,8,9,14,5,6,1,4,2,3/E:(1,2)(3,4)(5,6)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:26ClOONCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s3;s2s5;s3s5;s6;s9;s9;s10;s11;s1s12s13;s5;s6;s7;s7;s8;s8;s4;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.609931 0.000000 6.608884 2.383808 0.000000 9.996867 3.703234 3.710382 0.000000 8.555685 2.420181 2.420485 1.457196 0.000000 6.022868 1.431495 1.431688 4.119921 2.790813 0.000000 8.024247 1.428713 2.828783 2.456513 1.528899 2.357866 0.000000 8.023179 2.828761 1.428514 2.467909 1.529372 2.357990 2.500627 0.000000 4.513787 2.380950 2.381042 5.563095 4.167133 1.509081 3.672260 3.672235 0.000000 4.000033 3.218489 2.752528 6.123573 4.676700 2.518170 4.488235 4.150159 1.396266 0.000000 4.000054 3.218048 3.624340 6.586868 5.269205 2.518238 4.494585 4.808062 1.396455 2.415892 0.000000 2.703374 4.439832 4.114036 7.511370 6.060450 3.801451 5.786023 5.527408 2.418585 1.394841 2.789738 0.000000 2.703321 4.439552 4.741927 7.893723 6.528653 3.801564 5.791000 6.037160 2.418751 2.789756 1.394921 2.416082 0.000000 1.720891 4.938416 4.937718 8.296290 6.863384 4.301978 6.338330 6.337612 2.792896 2.416043 2.416053 1.394979 1.394933 0.000000 8.432711 2.673114 2.671401 2.093765 1.097304 3.178729 2.138802 2.136296 4.309997 4.514362 5.536656 5.849522 6.670342 6.802566 0.000000 6.467999 2.079701 2.066273 4.275338 3.183843 1.098787 2.626986 2.616042 2.139216 3.365591 2.639201 4.521624 4.010434 4.777447 3.855350 0.000000 8.545266 2.047205 3.802563 2.755046 2.174497 3.291939 1.095387 3.459974 4.427391 5.151148 5.179243 6.375402 6.398160 6.917172 2.455181 3.625869 0.000000 8.395347 2.063705 3.274963 2.717170 2.190339 2.651275 1.097297 2.826430 4.014286 5.059390 4.591423 6.324718 5.957025 6.704263 3.071060 2.444179 1.769270 0.000000 8.395311 3.275505 2.064067 2.727346 2.190188 2.652250 2.826341 1.097223 4.015244 4.736798 4.925000 6.069527 6.217618 6.704580 3.068770 2.432387 3.849110 2.713110 0.000000 8.545283 3.802430 2.048446 2.770272 2.173538 3.292948 3.459067 1.095349 4.428675 4.638706 5.644725 5.968698 6.780308 6.917694 2.449966 3.613066 4.306302 3.848540 1.769083 0.000000 10.432349 3.955181 4.451696 1.019336 2.040617 4.670973 2.620205 3.353282 6.066791 6.628783 7.042926 7.987629 8.334604 8.750192 2.408063 4.876293 2.490828 2.939031 3.658192 3.705488 0.000000 10.257700 3.966152 3.973622 1.019543 2.042730 4.248179 2.672347 2.684237 5.751258 6.491844 6.631567 7.876643 7.992275 8.538689 2.944582 4.136626 3.091984 2.502559 2.515270 3.107719 1.628420 0.000000 4.841514 3.325433 2.477373 5.686223 4.267913 2.745890 4.397707 3.765002 2.170708 1.086723 3.410658 2.138165 3.876136 3.390281 3.918593 3.727006 5.031809 5.120027 4.540670 4.053899 6.203996 6.183292 0.000000 4.850477 3.315986 3.995897 6.533893 5.349870 2.731658 4.398497 4.956074 2.162349 3.405383 1.086736 3.876415 2.147179 3.396101 5.798031 2.447911 5.075535 4.245695 4.867767 5.895691 6.961122 6.428217 4.318787 0.000000 2.866482 5.241752 4.745070 8.094066 6.653929 4.663588 6.536946 6.125762 3.398018 2.146457 3.876728 1.087068 3.406484 2.163371 6.296872 5.462856 7.077923 7.173664 6.769359 6.414770 8.563622 8.549906 2.443445 4.963432 0.000000 2.866582 5.241792 5.695421 8.719523 7.402630 4.663538 6.545153 6.931334 3.398050 3.876644 2.146340 3.406473 1.086965 2.163366 7.615899 4.695817 7.115187 6.587923 7.004493 7.721010 9.135193 8.739228 4.963076 2.457009 4.313798 0.000000 2.4346744 0.2317753 0.2237606 -9.95804 -9.94975 -9.94915 -9.93752 -9.91463 -9.91272 -9.91231 -9.91034 -9.90659 -9.18594 -7.01120 -6.99788 -6.99724 -1.00583 -0.93892 -0.83996 -0.82896 -0.77792 -0.71944 -0.69113 -0.66826 -0.63239 -0.60683 -0.56763 -0.54566 -0.53195 -0.48689 -0.47507 -0.46452 -0.44668 -0.43653 -0.42389 -0.41428 -0.40598 -0.39984 -0.38370 -0.37983 -0.36434 -0.35613 -0.33248 -0.33042 -0.31767 -0.29916 -0.29388 -0.27688 -0.26895 -0.23786 -0.23404 -0.23003 -0.21683 -0.19340 -0.04405 -0.04165 0.02641 0.03325 0.07281 0.07505 0.09830 0.09915 0.10615 0.11633 0.11990 0.12434 0.13944 0.14998 0.15385 0.16006 0.16752 0.17455 0.18250 0.19024 0.19978 0.20544 0.21778 0.22078 0.23324 0.25375 0.26533 0.27289 0.28676 0.29483 0.30821 0.31014 0.31694 0.32529 0.32983 0.33680 0.35256 0.35801 0.36547 0.37701 0.38346 0.38697 0.40071 0.40753 0.40950 0.41733 0.42860 0.44003 0.44508 0.46218 0.46861 0.49156 0.50976 0.51747 0.52118 0.55532 0.56787 0.62551 0.64302 0.64641 0.65881 0.67902 0.69335 0.70215 0.71570 0.74312 0.78919 0.82273 0.84846 0.86505 0.88612 0.89026 0.91023 0.92275 0.93714 0.95071 0.96141 0.97755 0.99929 1.00347 1.03071 1.04320 1.05160 1.06510 1.08706 1.10534 1.12621 1.17565 1.19227 1.22367 1.26668 1.31972 1.35133 1.37246 1.47136 1.53272 1.74110 1.81541 5.87371 5.90590 5.90694 8.86248 22.30870 22.46937 22.51828 22.55987 22.57057 22.58885 22.64891 22.65874 22.70830 22.79932 31.47562 41.53499 41.55957 217.77881 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 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22405 0.97428 1.00998 1.08695 0.92245 1.78367 1.80319 1.80223 0.22821 0.22704 0.22747 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0.08846 0.18136 1.17437 0.81398 0.75485 0.60439 0.79990 0.93993 0.86191 -0.06260 0.07852 0.20098 0.51820 0.21628 0.52364 0.27820 0.52024 0.24363 0.51928 0.30264 0.51988 0.30194 0.51718 0.22335 0.50941 0.22782 0.51004 0.24342 0.51486 0.21711 0.51940 0.24105 0.51625 0.23037 0.51633 0.23070 -3.4045 2.1684 0.9815 4.1540 -89.6443 -86.1925 -88.0698 -8.3384 0.6427 5.4999 -1.6754 1.7764 -0.1009 -8.3384 0.6427 5.4999 -130.0103 0.5517 3.7001 -17.5654 56.4475 0.0816 -40.8459 2.1659 2.3999 10.0781 -5565.0996 -457.7990 -273.4342 -214.1483 85.9022 39.4950 7.7362 42.9326 -9.5025 -933.4725 -877.4448 -116.4487 1.7517 11.8839 4.9632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.56549999999993 AuxInfo=1/0/N:10,11,12,13,7,8,9,14,5,6,1,4,2,3/E:(1,2)(3,4)(5,6)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:26ClOONCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s3;s2s5;s3s5;s6;s9;s9;s10;s11;s1s12s13;s5;s6;s7;s7;s8;s8;s4;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.781321 0.000000 6.779873 2.422704 0.000000 10.266293 3.820020 3.770646 0.000000 8.830549 2.505440 2.492057 1.467535 0.000000 6.147287 1.464173 1.461143 4.213107 2.881320 0.000000 8.234994 1.479474 2.870827 2.530322 1.554312 2.408888 0.000000 8.235593 2.885862 1.478807 2.461971 1.546138 2.416190 2.516639 0.000000 4.633738 2.423476 2.421807 5.677079 4.283308 1.514248 3.743116 3.747435 0.000000 4.109500 3.698694 2.782270 6.475452 5.111334 2.538999 4.900118 4.228549 1.415248 0.000000 4.108760 2.790432 3.701812 6.510337 5.125429 2.539489 4.234786 4.911103 1.415000 2.447080 0.000000 2.796449 4.837658 4.173857 7.855422 6.463444 3.839934 6.156973 5.632973 2.454783 1.412589 2.832227 0.000000 2.795339 4.179995 4.839683 7.884478 6.474754 3.840401 5.638524 6.165210 2.454798 2.832408 1.412683 2.462724 0.000000 1.827830 5.003306 5.001504 8.449913 7.022932 4.319587 6.439073 6.440290 2.805912 2.426135 2.425961 1.407867 1.407657 0.000000 8.782056 2.765832 2.748635 2.101386 1.104683 3.285828 2.171992 2.158050 4.464444 5.223438 5.245945 6.495101 6.513383 7.030228 0.000000 6.623532 2.094900 2.094329 4.268313 3.187317 1.121106 2.601195 2.610428 2.195881 3.092033 3.081413 4.352836 4.345426 4.831620 3.887929 0.000000 8.761873 2.070331 3.848134 2.874167 2.213721 3.334380 1.101905 3.491138 4.492136 5.731087 4.720833 6.899607 6.081042 7.022546 2.499802 3.598679 0.000000 8.561890 2.130385 3.299692 2.754164 2.191327 2.688941 1.116006 2.809476 4.064979 5.212328 4.552855 6.479126 5.958163 6.766335 3.092391 2.387291 1.808190 0.000000 8.565423 3.323920 2.129546 2.692588 2.191395 2.702815 2.820884 1.115088 4.074152 4.554507 5.224490 5.958788 6.488643 6.770977 3.085808 2.406500 3.856618 2.654662 0.000000 8.760365 3.855952 2.074665 2.763860 2.194787 3.340306 3.484041 1.099440 4.495279 4.713172 5.740414 6.073416 6.906121 7.021818 2.465852 3.610660 4.351776 3.842115 1.805781 0.000000 10.899568 4.332756 4.570827 1.020887 2.126115 4.962354 3.009307 3.362080 6.376104 7.235671 7.094527 8.582182 8.462835 9.101550 2.360233 5.114035 2.985133 3.364954 3.703284 3.571023 0.000000 10.583043 4.145933 4.153618 1.023104 2.124541 4.438227 2.786276 2.807717 5.949697 6.773677 6.770335 8.167716 8.165039 8.755293 3.001487 4.228644 3.197635 2.582855 2.612563 3.228406 1.710395 0.000000 4.974616 4.049775 2.429317 6.183128 4.915368 2.734608 5.016431 3.781344 2.171189 1.093461 3.434111 2.178301 3.925678 3.422439 5.053024 3.199266 5.947074 5.305420 4.089765 4.068041 6.998722 6.480809 0.000000 4.973389 2.443906 4.056761 6.248090 4.941780 2.735841 3.796305 5.034232 2.171236 3.434369 1.093567 3.925613 2.178167 3.422176 5.094683 3.181347 4.084647 4.093071 5.322142 5.963133 6.738625 6.475029 4.330972 0.000000 2.923951 5.811575 4.819406 8.578608 7.221863 4.722477 7.070571 6.250663 3.449889 2.185322 3.925845 1.093674 3.449786 2.177218 7.226588 5.193285 7.857583 7.387455 6.564997 6.543500 9.331627 8.900155 2.523379 5.019212 0.000000 2.922366 4.827350 5.815181 8.625180 7.239367 4.722891 6.260573 7.081678 3.449700 3.925928 2.185254 3.449814 1.093577 2.177082 7.255174 5.182142 6.556075 6.567680 7.398431 7.866992 9.136832 8.895510 5.019177 2.522890 4.346855 0.000000 2.4145907 0.2250203 0.2091973 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= 165 165 165 165 165 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31704 LenC2= 5643 LenP2D= 18936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.98D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 165 165 165 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1052.39123918710 -1052.44707250401 -0.055833316914 -1052.61536949682 -0.168296992809 -1052.61331448090 0.002055015917 -1052.62947138954 -0.016156908638 -1052.63005111817 -0.000579728633 -1052.63007887258 -0.000027754406 -1052.63008217837 -0.000003305795 -1052.63000554738 0.000076630996 -1052.63000577837 -0.000000230993 -1052.63000568125 0.000000097123 -1052.63000589891 -0.000000217659 -1052.63000590127 -0.000000002363 -1052.63000590135 -0.000000000084 -1052.63000590137 -0.000000000014 -1052.63000590142 -0.000000000050 -1052.63000590 16 1.049491011169e+03 -4.410179814124e+03 1.341243346468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383415. IVT= 109762 IEndB= 109762 NGot= 4160749568 MDV= 4049954926 LenX= 4049954926 LenY= 4049924901 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33942176e+00 8.53131002e-01 3.86160444e-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 26 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.045863156 -0.004160521 -0.005918060 0.021426191 0.007965583 -0.019619058 0.016527543 -0.016174442 -0.003063124 -0.009531692 -0.001320095 0.002912992 -0.002947510 0.000938003 -0.001703504 0.026065430 -0.000340605 0.004758779 -0.007820092 0.001128158 -0.003321459 -0.017693373 -0.006880216 -0.000408650 -0.015250790 -0.000806254 0.002432082 -0.000860516 -0.006940810 -0.006304920 -0.002463443 0.003326377 0.002435579 0.002351116 -0.010062640 -0.005827965 0.006476178 0.011561502 0.004928568 -0.030051220 0.003044540 0.004259086 0.000980042 -0.003345888 -0.003624581 -0.007548569 0.008495953 0.009694809 -0.000109108 0.002089784 -0.005651821 -0.006772813 0.004602282 0.011474096 -0.005926669 0.008058115 0.008716041 -0.000642407 -0.003766388 -0.000657828 -0.008347833 -0.001222483 -0.011045379 -0.004503429 0.001410103 0.012561571 -0.005492192 -0.001705061 0.001304459 -0.002660477 0.004929878 0.002815731 0.003898085 -0.003540517 -0.002181856 0.005034391 0.002715642 0.001034413 0.045863156 0.009914541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1052.64795400159 -1052.64796040919 -0.000006407594 -1052.64795998038 0.000000428803 -1052.64796061814 -0.000000637758 -1052.64796062955 -0.000000011403 -1052.64796063166 -0.000000002111 -1052.64796063177 -0.000000000109 -1052.64796063177 -0.000000000004 -1052.64796063 8 1.048491609399e+03 -4.373090606220e+03 1.323529637381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383415. IVT= 109762 IEndB= 109762 NGot= 4160749568 MDV= 4049954926 LenX= 4049954926 LenY= 4049924901 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.697489 -18.777449 -18.776524 -13.993057 -10.005812 -9.964575 -9.952957 -9.950787 -9.945656 -9.921627 -9.917383 -9.917266 -9.913523 -9.913204 -9.176522 -7.002205 -6.988612 -6.988256 -0.980337 -0.917123 -0.823609 -0.805816 -0.761691 -0.709909 -0.686490 -0.667095 -0.623446 -0.601784 -0.558694 -0.541442 -0.526786 -0.480614 -0.470089 -0.455554 -0.435857 -0.426767 -0.420632 -0.410883 -0.403933 -0.398624 -0.384024 -0.372681 -0.352135 -0.345414 -0.329045 -0.324094 -0.316677 -0.300401 -0.283283 -0.280103 -0.263625 -0.236277 -0.232808 -0.229740 -0.216762 -0.189333 -0.047300 -0.045500 -0.009949 0.028702 0.057038 0.069139 0.092964 0.094829 0.101458 0.106388 0.117847 0.123623 0.128106 0.145517 0.150793 0.156234 0.159577 0.173928 0.179328 0.181900 0.196465 0.198200 0.211008 0.217007 0.233288 0.245229 0.259191 0.271312 0.276073 0.289486 0.302831 0.303541 0.306290 0.315717 0.330542 0.334611 0.349572 0.355157 0.357083 0.370803 0.374426 0.385254 0.397935 0.403926 0.406554 0.410122 0.422373 0.432851 0.437051 0.450920 0.463427 0.483337 0.493223 0.500550 0.521901 0.531172 0.565153 0.588759 0.620417 0.634899 0.643213 0.689162 0.691507 0.693922 0.708921 0.744394 0.786516 0.801959 0.845123 0.858293 0.886600 0.897866 0.899706 0.906217 0.939863 0.942333 0.957562 0.976741 0.986128 1.005302 1.023860 1.043077 1.046887 1.085722 1.093122 1.112752 1.126211 1.167591 1.200742 1.219423 1.233200 1.308950 1.323416 1.356678 1.451471 1.515933 1.733653 1.771109 5.880263 5.911208 5.915511 8.809503 22.298670 22.461303 22.513805 22.557108 22.569948 22.575145 22.631930 22.650262 22.696163 22.773453 31.460908 41.525657 41.539187 217.710332 137.016900 29.117055 29.117057 22.049572 15.960091 15.956706 15.958066 15.957989 15.959583 15.953691 15.954646 15.954927 15.954502 15.954605 21.398060 20.479144 20.497436 20.497495 2.315220 2.686612 1.767838 1.872688 2.223270 1.832876 1.617495 1.968827 1.636039 1.936696 1.491398 1.470406 1.456338 1.166991 1.274918 1.648293 1.476311 1.585356 1.444821 1.437196 1.322273 1.333450 1.205880 1.706476 1.501779 1.130366 1.428856 1.884657 1.405522 1.948094 1.781312 2.071611 2.370588 1.615492 1.783960 2.127448 1.671803 1.909124 1.584310 1.394820 2.653851 1.652733 2.135229 1.521730 1.548662 1.584490 1.235809 1.372624 1.689853 1.395498 1.545797 1.703092 1.393911 1.568509 1.515420 2.072971 1.496244 1.549364 1.478226 1.658926 0.907202 1.489944 1.543882 1.316880 1.639981 1.584847 1.806506 1.751870 1.271003 1.295808 1.474925 1.521862 1.504978 1.398810 1.821155 1.668421 1.733030 1.874694 2.069415 1.748766 1.909675 1.762754 1.871413 1.689922 2.350634 2.255968 1.716450 2.222652 2.014023 1.718208 1.947012 1.906507 2.737842 2.026967 2.197264 2.087571 3.461333 2.423105 2.513919 2.658323 2.506765 2.622277 2.389603 2.716038 2.930523 2.689256 2.987207 2.746895 2.714365 2.928571 2.786243 2.971917 3.019458 2.924904 3.013377 2.978702 2.905359 2.719429 2.882582 3.101222 3.062878 2.631151 3.383920 2.836303 2.823053 2.965821 2.700596 2.984901 2.812243 3.212026 3.195643 2.778438 2.999884 3.126868 5.299696 5.108668 16.519581 16.515760 16.581215 34.857392 57.405312 57.409644 57.412170 57.398435 57.406989 57.401589 57.379232 57.389226 57.396557 57.382590 80.072698 105.843667 105.848033 561.915413 1.048491609399D+03 PT2471.900S 2017-05-18T05:44:07.000+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 26 Cl O O N C C C C C C C C C C H H H H H H H H H H H H -0.007703 -0.204031 -0.229640 -0.512194 -0.174956 -0.140485 -0.354966 -0.351941 0.487588 -0.349710 -0.425677 -0.203552 -0.205259 -0.166245 0.265516 0.198162 0.236128 0.178072 0.178178 0.259471 0.262773 0.246541 0.268032 0.239550 0.253376 0.252971 0.00000 -9.96457 -9.95296 -9.95079 -9.94566 -9.92163 -9.91738 -9.91727 -9.91352 -9.91320 -9.17652 -7.00220 -6.98861 -6.98826 -0.98034 -0.91712 -0.82361 -0.80582 -0.76169 -0.70991 -0.68649 -0.66710 -0.62345 -0.60178 -0.55869 -0.54144 -0.52679 -0.48061 -0.47009 -0.45555 -0.43586 -0.42677 -0.42063 -0.41088 -0.40393 -0.39862 -0.38402 -0.37268 -0.35213 -0.34541 -0.32905 -0.32409 -0.31668 -0.30040 -0.28328 -0.28010 -0.26363 -0.23628 -0.23281 -0.22974 -0.21676 -0.18933 -0.04730 -0.04550 -0.00995 0.02870 0.05704 0.06914 0.09296 0.09483 0.10146 0.10639 0.11785 0.12362 0.12811 0.14552 0.15079 0.15623 0.15958 0.17393 0.17933 0.18190 0.19647 0.19820 0.21101 0.21701 0.23329 0.24523 0.25919 0.27131 0.27607 0.28949 0.30283 0.30354 0.30629 0.31572 0.33054 0.33461 0.34957 0.35516 0.35708 0.37080 0.37443 0.38525 0.39794 0.40393 0.40655 0.41012 0.42237 0.43285 0.43705 0.45092 0.46343 0.48334 0.49322 0.50055 0.52190 0.53117 0.56515 0.58876 0.62042 0.63490 0.64321 0.68916 0.69151 0.69392 0.70892 0.74439 0.78652 0.80196 0.84512 0.85829 0.88660 0.89787 0.89971 0.90622 0.93986 0.94233 0.95756 0.97674 0.98613 1.00530 1.02386 1.04308 1.04689 1.08572 1.09312 1.11275 1.12621 1.16759 1.20074 1.21942 1.23320 1.30895 1.32342 1.35668 1.45147 1.51593 1.73365 1.77111 5.88026 5.91121 5.91551 8.80950 22.29867 22.46130 22.51380 22.55711 22.56995 22.57514 22.63193 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0.61706 0.63529 -0.67640 1.12434 -0.08799 -0.18400 -1.57814 -0.94822 -0.44394 1.89103 -1.50358 -0.12499 -0.05874 -1.69812 2.04017 2.33325 -0.47355 0.02051 -0.42167 0.00253 0.09067 0.03471 -0.23910 -0.05896 0.03728 -0.06200 -0.04620 0.12966 -0.06124 -0.00941 0.01035 0.01180 0.08835 -0.00440 -0.00110 0.01604 -0.04903 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 O 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22403 0.97454 1.01048 1.08686 0.92861 1.78214 1.80326 1.80218 0.22893 0.22729 0.22796 0.66076 0.92959 0.90955 0.57481 0.97218 0.97939 1.13243 0.85929 0.94924 0.91149 0.99949 1.14144 1.26091 0.24599 0.33397 0.41351 1.13242 0.85930 0.94850 0.91128 0.99284 1.10929 1.30242 0.23677 0.31351 0.44288 1.15922 0.83130 0.82402 0.75324 0.92484 1.21901 0.95526 0.20107 0.57128 0.14786 1.17436 0.81422 0.73406 0.52161 0.78254 0.87370 0.93445 0.03044 0.04013 0.22249 1.17454 0.81395 0.75825 0.56319 0.89650 0.70191 0.89266 0.02276 0.06037 0.15230 1.17448 0.81405 0.74927 0.60765 0.69976 0.93081 0.94001 0.06576 0.17463 0.17238 1.17445 0.81405 0.74894 0.60408 0.69763 0.94237 0.93474 0.05086 0.19292 0.16397 1.17435 0.81391 0.75417 0.44103 0.88793 0.92672 0.78743 -0.14220 -0.21950 0.21145 1.17439 0.81401 0.75318 0.56459 0.91721 0.94168 0.75141 0.05875 0.17004 0.23193 1.17439 0.81401 0.75312 0.56346 0.91459 0.94408 0.75193 0.05153 0.18242 0.22727 1.17438 0.81409 0.75296 0.51699 0.91683 0.92628 0.77472 0.01406 0.08628 0.23096 1.17438 0.81409 0.75291 0.51666 0.91979 0.92201 0.77622 0.02858 0.06672 0.23674 1.17453 0.81398 0.75307 0.63833 0.74512 0.95666 0.82444 -0.03978 -0.01360 0.24595 0.51477 0.22958 0.51188 0.30036 0.51623 0.25109 0.51156 0.31731 0.51203 0.31506 0.51497 0.23197 0.49978 0.21507 0.50061 0.23265 0.51111 0.21916 0.51137 0.22134 0.51172 0.23359 0.51181 0.23367 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O N C C C C C C C C C C H H H H H H H H H H H H -0.066393 -0.247748 -0.249208 -0.587095 -0.127994 -0.036431 -0.328788 -0.324021 0.364715 -0.377190 -0.376811 -0.207536 -0.208099 -0.098700 0.255646 0.187759 0.232676 0.171137 0.172909 0.253061 0.285145 0.266739 0.269732 0.267289 0.254684 0.254522 0.00000 -1.93419991e+00 5.27239100e-01 6.33430926e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9162 1.3401 1.6100 5.3439 -85.4917 -85.2720 -89.3636 -6.8207 -1.3159 -1.0178 1.2174 1.4371 -2.6545 -6.8207 -1.3159 -1.0178 -223.6196 -8.2412 7.6429 -15.9253 39.9814 4.1948 -50.6161 -1.1649 1.7244 1.4361 -5585.2142 -551.6516 -156.8994 -153.8912 38.0804 59.3422 13.0505 26.3266 20.8736 -977.1881 -919.0000 -132.4971 -20.2264 11.5039 14.4624 0 -1052.6479606 9.135E-9 5.799E-5 0.9051193,1.0684243,-1.9735437,-5.0710065,-0.9783505,-0.7567398 C01 [X(C10H12Cl1N1O2)] -1.9341999 0.5272391 0.6334309 @ -0.000074900 0.000004631 0.000009911 0.000061457 -0.000012143 0.000012179 -0.000072302 -0.000006446 -0.000008285 0.000010592 0.000055609 -0.000011995 -0.000091283 -0.000001042 -0.000012552 0.000029589 0.000101794 -0.000077922 0.000028233 0.000032815 0.000002508 0.000111867 -0.000059455 -0.000033611 -0.000061812 -0.000257441 0.000003994 -0.000037711 0.000047324 -0.000004274 0.000081579 0.000104311 0.000015643 0.000001247 0.000056283 0.000003964 -0.000151787 0.000049680 0.000009776 0.000224366 -0.000091918 -0.000016337 0.000010567 -0.000019578 -0.000009923 -0.000011115 0.000017211 0.000077701 0.000010187 0.000008824 -0.000021101 -0.000020441 -0.000015831 0.000038498 -0.000024050 0.000025872 0.000048374 -0.000009324 -0.000014864 0.000001492 -0.000023102 0.000000223 -0.000024661 0.000000936 -0.000030949 0.000031247 -0.000004682 0.000003023 0.000001582 -0.000008708 0.000014696 -0.000031622 0.000000159 -0.000027293 -0.000002765 0.000020439 0.000014663 -0.000001820 201.56549999999993 AuxInfo=1/0/N:10,11,12,13,7,8,9,14,5,6,1,4,2,3/E:(1,2)(3,4)(5,6)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:26ClOONCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s3;s2s5;s3s5;s6;s9;s9;s10;s11;s1s12s13;s5;s6;s7;s7;s8;s8;s4;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000052839 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 201.56549999999993 0 1 AuxInfo=1/0/N:10,11,12,13,7,8,9,14,5,6,1,4,2,3/E:(1,2)(3,4)(5,6)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:26ClOONCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s3;s2s5;s3s5;s6;s9;s9;s10;s11;s1s12s13;s5;s6;s7;s7;s8;s8;s4;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6754.inp" -scrdir="/scratch/" chk=000052839-Freq.chk nprocshared=8 mem=31GB #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 000052839 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000069 0.010655 0.002980 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.126612e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 948.4213846010 172 396 172 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.56549999999993 AuxInfo=1/0/N:10,11,12,13,7,8,9,14,5,6,1,4,2,3/E:(1,2)(3,4)(5,6)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:26ClOONCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s3;s2s5;s3s5;s6;s9;s9;s10;s11;s1s12s13;s5;s6;s7;s7;s8;s8;s4;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.781322 0.000000 6.779874 2.422703 0.000000 10.266293 3.820019 3.770645 0.000000 8.830549 2.505440 2.492057 1.467534 0.000000 6.147287 1.464173 1.461144 4.213107 2.881320 0.000000 8.234995 1.479474 2.870827 2.530322 1.554312 2.408888 0.000000 8.235594 2.885862 1.478807 2.461970 1.546138 2.416191 2.516639 0.000000 4.633738 2.423476 2.421807 5.677079 4.283309 1.514248 3.743117 3.747436 0.000000 4.109501 3.698694 2.782271 6.475451 5.111334 2.538999 4.900118 4.228549 1.415247 0.000000 4.108760 2.790431 3.701812 6.510336 5.125429 2.539488 4.234786 4.911103 1.415000 2.447080 0.000000 2.796449 4.837657 4.173857 7.855421 6.463444 3.839934 6.156973 5.632973 2.454782 1.412588 2.832226 0.000000 2.795339 4.179995 4.839683 7.884478 6.474755 3.840401 5.638524 6.165211 2.454798 2.832408 1.412683 2.462724 0.000000 1.827830 5.003306 5.001505 8.449912 7.022933 4.319587 6.439073 6.440290 2.805912 2.426135 2.425961 1.407868 1.407656 0.000000 8.782057 2.765832 2.748634 2.101385 1.104683 3.285828 2.171993 2.158049 4.464445 5.223438 5.245945 6.495101 6.513383 7.030228 0.000000 6.623532 2.094900 2.094329 4.268313 3.187317 1.121105 2.601195 2.610429 2.195880 3.092032 3.081412 4.352835 4.345426 4.831619 3.887929 0.000000 8.761874 2.070331 3.848134 2.874167 2.213722 3.334380 1.101905 3.491139 4.492137 5.731088 4.720833 6.899607 6.081043 7.022546 2.499803 3.598680 0.000000 8.561891 2.130385 3.299692 2.754164 2.191327 2.688941 1.116006 2.809476 4.064979 5.212328 4.552855 6.479125 5.958163 6.766335 3.092391 2.387291 1.808190 0.000000 8.565424 3.323920 2.129546 2.692587 2.191394 2.702815 2.820883 1.115088 4.074152 4.554507 5.224490 5.958788 6.488643 6.770977 3.085807 2.406500 3.856618 2.654662 0.000000 8.760365 3.855951 2.074665 2.763859 2.194787 3.340306 3.484041 1.099439 4.495279 4.713172 5.740414 6.073416 6.906121 7.021818 2.465851 3.610660 4.351777 3.842115 1.805781 0.000000 10.899569 4.332756 4.570827 1.020888 2.126115 4.962355 3.009307 3.362080 6.376104 7.235672 7.094526 8.582182 8.462835 9.101551 2.360233 5.114036 2.985134 3.364955 3.703284 3.571023 0.000000 10.583044 4.145933 4.153617 1.023104 2.124540 4.438227 2.786276 2.807717 5.949698 6.773677 6.770335 8.167715 8.165040 8.755293 3.001487 4.228644 3.197636 2.582856 2.612563 3.228406 1.710395 0.000000 4.974617 4.049775 2.429318 6.183128 4.915368 2.734608 5.016431 3.781344 2.171189 1.093462 3.434111 2.178301 3.925679 3.422440 5.053024 3.199266 5.947075 5.305420 4.089765 4.068041 6.998723 6.480810 0.000000 4.973389 2.443905 4.056761 6.248089 4.941780 2.735840 3.796305 5.034232 2.171236 3.434370 1.093568 3.925613 2.178167 3.422177 5.094683 3.181347 4.084647 4.093071 5.322141 5.963132 6.738625 6.475030 4.330972 0.000000 2.923952 5.811575 4.819406 8.578607 7.221863 4.722477 7.070572 6.250664 3.449889 2.185322 3.925845 1.093675 3.449787 2.177219 7.226588 5.193284 7.857583 7.387455 6.564997 6.543500 9.331627 8.900156 2.523380 5.019213 0.000000 2.922366 4.827350 5.815182 8.625180 7.239368 4.722891 6.260574 7.081679 3.449701 3.925929 2.185255 3.449815 1.093577 2.177082 7.255175 5.182142 6.556076 6.567680 7.398431 7.866993 9.136833 8.895510 5.019178 2.522891 4.346856 0.000000 C10H12ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.56549999999993 AuxInfo=1/0/N:10,11,12,13,7,8,9,14,5,6,1,4,2,3/E:(1,2)(3,4)(5,6)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:26ClOONCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2s3;s2s5;s3s5;s6;s9;s9;s10;s11;s1s12s13;s5;s6;s7;s7;s8;s8;s4;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4145908 0.2250203 0.2091973 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= 6328 NPrTT= 31704 LenC2= 5643 LenP2D= 18936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.98D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 165 165 165 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1052.43472677313 -1052.48133721247 -0.046610439340 -1052.63591159131 -0.154574378840 -1052.63414574498 0.001765846324 -1052.64735773570 -0.013211990722 -1052.64794344646 -0.000585710750 -1052.64798277383 -0.000039327379 -1052.64798758139 -0.000004807558 -1052.64794810854 0.000039472849 -1052.64794842369 -0.000000315148 -1052.64794838745 0.000000036238 -1052.64794845587 -0.000000068415 -1052.64794845794 -0.000000002070 -1052.64794845816 -0.000000000218 -1052.64794845820 -0.000000000043 -1052.64794845817 0.000000000025 -1052.64794846 16 1.048491665447e+03 -4.373090778747e+03 1.323529780241e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383699. IVT= 110046 IEndB= 110046 NGot= 4160749568 MDV= 4049954642 LenX= 4049954642 LenY= 4049924617 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749132 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281446. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.02D-15 1.23D-09 XBig12= 2.76D+02 1.04D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.02D-15 1.23D-09 XBig12= 6.20D+01 1.65D+00. 78 vectors produced by pass 2 Test12= 8.02D-15 1.23D-09 XBig12= 5.31D-01 1.35D-01. 78 vectors produced by pass 3 Test12= 8.02D-15 1.23D-09 XBig12= 5.92D-04 4.06D-03. 55 vectors produced by pass 4 Test12= 8.02D-15 1.23D-09 XBig12= 1.46D-07 3.71D-05. 5 vectors produced by pass 5 Test12= 8.02D-15 1.23D-09 XBig12= 1.55D-11 4.18D-07. 1 vectors produced by pass 6 Test12= 8.02D-15 1.23D-09 XBig12= 1.92D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 373 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.247 -0.494 117.075 -5.941 -0.299 72.357 303.275 0.246 229.248 -17.662 -0.501 117.636 (Enter /mnt/data/applications/G09/g09/l716.exe) PT817.500S 2017-05-18T05:46:02.000+02:00 -100.69748 -18.77745 -18.77653 -13.99306 -10.00582 -9.96457 -9.95296 -9.95079 -9.94566 -9.92162 -9.91738 -9.91726 -9.91352 -9.91320 -9.17652 -7.00220 -6.98861 -6.98825 -0.98034 -0.91712 -0.82361 -0.80581 -0.76169 -0.70991 -0.68649 -0.66709 -0.62345 -0.60178 -0.55869 -0.54144 -0.52678 -0.48061 -0.47009 -0.45555 -0.43586 -0.42677 -0.42063 -0.41088 -0.40393 -0.39862 -0.38402 -0.37268 -0.35213 -0.34541 -0.32905 -0.32409 -0.31667 -0.30040 -0.28328 -0.28010 -0.26363 -0.23628 -0.23281 -0.22974 -0.21676 -0.18933 -0.04730 -0.04549 -0.00995 0.02870 0.05703 0.06914 0.09296 0.09483 0.10146 0.10638 0.11785 0.12362 0.12810 0.14552 0.15079 0.15623 0.15958 0.17393 0.17933 0.18189 0.19647 0.19820 0.21100 0.21700 0.23330 0.24524 0.25919 0.27130 0.27607 0.28949 0.30285 0.30355 0.30630 0.31575 0.33054 0.33461 0.34958 0.35516 0.35707 0.37080 0.37442 0.38526 0.39793 0.40394 0.40656 0.41011 0.42238 0.43286 0.43705 0.45093 0.46343 0.48337 0.49322 0.50056 0.52191 0.53117 0.56517 0.58877 0.62042 0.63488 0.64322 0.68917 0.69152 0.69391 0.70892 0.74441 0.78652 0.80195 0.84512 0.85828 0.88662 0.89787 0.89970 0.90621 0.93986 0.94233 0.95756 0.97674 0.98612 1.00530 1.02386 1.04305 1.04684 1.08572 1.09311 1.11276 1.12622 1.16761 1.20074 1.21942 1.23320 1.30895 1.32343 1.35668 1.45146 1.51592 1.73365 1.77115 5.88027 5.91120 5.91552 8.80951 22.29867 22.46130 22.51380 22.55711 22.56995 22.57514 22.63193 22.65027 22.69616 22.77346 31.46091 41.52566 41.53919 217.71034 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O N C C C C C C C C C C H H H H H H H H H H H H -0.066371 -0.247788 -0.249261 -0.587062 -0.128095 -0.036423 -0.328768 -0.323978 0.364675 -0.377247 -0.376645 -0.207552 -0.208093 -0.098711 0.255656 0.187795 0.232686 0.171132 0.172910 0.253055 0.285144 0.266741 0.269753 0.267267 0.254667 0.254514 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O N C C C C C C C C C C -0.066371 -0.247788 -0.249261 -0.035177 0.127561 0.151372 0.075051 0.101986 0.364675 -0.107494 -0.109378 0.047114 0.046421 -0.098711 0.00000 -1.95264553e+00 4.17671524e-01 6.58390379e-01 1.97247232e+02 -4.93968582e-01 1.17075288e+02 -5.94090434e+00 -2.98816014e-01 7.23573226e+01 -10.8279 -4.7001 -0.0015 -0.0011 -0.0008 7.4112 33.6396 43.9199 95.0392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.5741 43.9021 95.0297 107.4593 198.9662 215.5625 236.7301 239.6993 257.2536 310.3173 315.1348 398.3776 409.1151 412.5423 436.9856 469.8323 474.0222 498.3286 530.5853 604.1620 623.0363 680.9095 712.7759 804.2600 835.3749 856.3103 887.0427 890.1908 908.1364 908.4711 950.5036 967.1241 977.4465 997.9106 1012.0806 1044.9607 1070.5684 1107.7280 1114.0012 1135.8187 1160.8535 1179.8190 1185.9278 1213.7036 1261.5912 1290.2442 1309.5239 1312.8667 1327.6204 1339.7750 1353.3723 1377.4732 1379.2560 1389.0560 1447.9149 1460.2971 1478.3543 1589.6907 1605.2649 1636.6648 2848.1656 2915.3709 2928.0814 3043.1840 3085.5984 3113.3498 3160.2163 3160.5647 3177.5988 3181.6319 3488.0761 3622.6317 3.8179 6.7518 6.5376 5.5733 4.0541 1.3905 3.2227 5.1211 3.0116 2.9014 5.3647 4.4395 2.9351 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