Gaussian 09 GINC-KIMIK2022 CBGUSER 000295395 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 279.6143999999998 0 1 AuxInfo=1/0/N:13,12,14,15,17,19,20,11,8,9,16,18,7,10,1,5,6,2,3,4/E:(3,4)(6,7)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:31ClO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s7;;s2s5s9;s7;s8;s8;s9;s9;s1s11;s12s16;s6;s14s18;s15s18;s5;s11;s12;s13;s13;s13;s14;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27645.inp" -scrdir="/scratch/" chk=000295395.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295395 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 R30 R31 R32 1 2 3 4 5 5 5 6 7 7 8 8 9 9 9 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 20 16 10 6 6 7 10 21 18 8 11 12 13 10 14 15 16 22 17 23 24 25 26 19 27 20 28 17 29 19 20 30 31 1.7254 1.2112 1.2189 1.2191 1.4334 1.4071 1.0237 1.4857 1.4233 1.4037 1.3998 1.495 1.5094 1.4002 1.4004 1.3946 1.0986 1.3982 1.0912 1.0992 1.0994 1.1006 1.3965 1.0929 1.3961 1.0922 1.3935 1.089 1.4022 1.4025 1.0966 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 7 7 10 3 3 4 5 5 8 7 7 12 10 10 14 2 2 5 7 7 16 8 8 17 8 8 8 24 24 25 9 9 19 9 9 20 1 1 11 12 12 16 6 6 19 14 14 18 15 15 18 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 21 21 4 18 18 8 11 11 12 13 13 14 15 15 5 9 9 16 22 22 17 23 23 24 25 26 25 26 26 19 27 27 20 28 28 11 17 17 16 29 29 19 20 20 18 30 30 18 31 31 126.051 115.8795 118.0648 125.1929 117.4229 117.3836 118.6483 121.1146 120.2369 118.7791 121.9148 119.306 119.0616 119.7455 121.1539 124.4122 123.2171 112.3705 118.7779 121.0878 120.1343 121.5146 119.5121 118.9733 111.8358 111.8247 112.0533 108.7039 106.0541 106.0252 119.5989 120.3299 120.0663 119.6068 120.4063 119.9812 118.6948 118.9631 122.342 118.3495 120.7214 120.9292 119.2275 119.1881 121.5842 119.0279 120.9838 119.988 119.0251 121.0174 119.9574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 10 10 21 21 7 7 21 21 3 3 4 4 5 5 11 11 5 5 8 8 7 7 13 13 7 7 7 12 12 12 14 14 15 15 10 10 15 15 10 10 14 14 7 7 22 22 8 8 23 23 9 9 27 27 9 9 28 28 1 1 11 11 6 6 20 20 6 6 19 19 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 7 7 7 7 10 10 10 10 18 18 18 18 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 19 19 19 19 20 20 20 20 8 11 8 11 2 9 2 9 19 20 19 20 12 13 12 13 16 22 16 22 17 23 17 23 24 25 26 24 25 26 2 5 2 5 19 27 19 27 20 28 20 28 1 17 1 17 16 29 16 29 18 30 18 30 18 31 18 31 12 29 12 29 14 30 14 30 15 31 15 31 -177.9811 2.1857 1.211 -178.6222 -0.0056 179.8288 -179.1819 0.6526 0.1298 179.9396 179.8637 -0.3265 -179.7467 0.289 0.0879 -179.8763 179.7721 -0.3015 -0.0584 179.868 -0.0551 179.9746 179.9101 -0.0603 -61.7071 60.4744 179.3615 118.3289 -119.4896 -0.6026 76.4252 -103.4115 -101.3303 78.833 -178.1383 1.0597 -0.4155 178.7825 178.0135 -1.1166 0.3061 -178.824 -179.9885 -0.0054 0.0844 -179.9325 -0.0068 -179.9849 179.9637 -0.0144 0.0254 179.8281 -179.1747 0.628 0.1899 -179.6828 179.3237 -0.5489 -179.9788 -0.0007 0.0381 -179.9838 -179.7173 0.4779 0.4775 -179.3272 179.6088 -0.5171 -0.586 179.288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 8849 LenP2D= 28486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.82D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00379 0.00558 0.00826 0.01034 0.01411 0.01487 0.01556 0.01596 0.01677 0.01731 0.01875 0.02037 0.02062 0.02090 0.02098 0.02100 0.02102 0.02106 0.02114 0.02126 0.02138 0.02142 0.02151 0.02168 0.04618 0.06983 0.07273 0.09143 0.14719 0.15467 0.15919 0.15993 0.16000 0.16000 0.16002 0.16007 0.16012 0.16061 0.16109 0.19415 0.22069 0.22263 0.22424 0.23118 0.23869 0.24011 0.24666 0.24783 0.24985 0.25003 0.25008 0.25024 0.25729 0.27527 0.28862 0.32377 0.33001 0.33605 0.33741 0.33755 0.33807 0.34061 0.34076 0.34350 0.34480 0.34666 0.34827 0.34937 0.37975 0.40246 0.41379 0.41449 0.41872 0.42892 0.43875 0.43966 0.45055 0.45370 0.45615 0.45738 0.46110 0.46456 0.47620 0.54857 0.72792 0.95761 0.97056 RFO step: Lambda=-1.28200816D-07. 1 2 0.00104278 0.00000079 0.00000031 0.00000021 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 R28 R29 R30 R31 R32 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 A48 A49 A50 A51 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 D67 D68 D69 D70 3.44538 2.39711 2.43787 2.43988 2.69017 2.63611 1.93028 2.80964 2.70736 2.68378 2.66844 2.87180 2.85712 2.68231 2.68577 2.65321 2.06104 2.67112 2.07057 2.09617 2.09552 2.08231 2.65695 2.06750 2.66034 2.07171 2.65691 2.06539 2.66878 2.66655 2.06525 2.06533 2.24621 2.00830 2.02736 2.16857 2.05750 2.05711 2.04692 2.12694 2.10932 2.06090 2.11909 2.10319 2.04099 2.15759 2.08395 2.16622 2.10987 2.00698 2.06586 2.09225 2.12506 2.13170 2.07586 2.07562 1.95928 1.96087 1.92953 1.88402 1.86238 1.86241 2.10735 2.06238 2.11341 2.10469 2.11157 2.06592 2.06655 2.07505 2.14159 2.05699 2.11453 2.11166 2.07833 2.07304 2.13177 2.06866 2.12790 2.08662 2.06959 2.12856 2.08498 -3.12331 0.02206 -0.03949 3.10587 0.05627 -3.10127 -3.02701 0.09863 0.00369 3.13488 -3.14025 -0.00906 -3.13562 0.00394 0.00224 -3.14138 3.13370 -0.01349 -0.00398 3.13201 0.00044 -3.14151 -3.13914 0.00209 -1.07313 1.05420 3.13267 2.06638 -2.08947 -0.01100 0.40237 -2.72383 -2.69973 0.45725 -3.13097 0.00155 -0.02712 3.10539 3.12362 0.03108 0.02244 -3.07010 -3.13981 0.00318 0.00750 -3.13270 -0.00127 3.14125 3.14069 0.00002 0.01051 -3.13300 -3.12174 0.01794 -0.00138 -3.13198 3.09242 -0.03817 -3.14078 -0.00012 -0.00059 3.14007 -3.14107 0.00239 0.01129 -3.12843 3.13652 -0.01579 -0.01581 3.11506 0.00001 0.00005 0.00000 0.00000 0.00002 -0.00004 0.00001 -0.00007 0.00001 0.00001 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0.00004 -0.00009 -0.00012 -0.00002 -0.00005 -0.00002 -0.00001 -0.00003 -0.00002 0.00007 0.00009 0.00007 0.00008 0.00010 0.00009 -0.00019 -0.00042 0.00006 -0.00017 0.00013 0.00007 -0.00012 -0.00018 -0.00022 -0.00009 0.00003 0.00016 -0.00001 0.00001 0.00001 0.00004 0.00001 0.00002 0.00000 0.00001 0.00010 0.00012 0.00016 0.00018 0.00006 0.00009 -0.00007 -0.00004 0.00002 0.00001 -0.00001 -0.00002 -0.00005 -0.00007 0.00000 -0.00002 -0.00003 -0.00006 -0.00008 -0.00011 -0.00004 0.00009 -0.00001 -0.00001 0.00007 -0.00009 0.00001 -0.00015 -0.00001 0.00001 0.00000 0.00000 -0.00011 -0.00002 -0.00004 0.00000 0.00001 0.00004 0.00000 -0.00004 0.00002 -0.00001 -0.00006 -0.00002 0.00008 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00003 0.00003 -0.00005 -0.00001 0.00007 0.00028 -0.00008 -0.00020 0.00004 -0.00010 0.00006 -0.00002 0.00002 0.00000 -0.00002 -0.00012 0.00014 0.00009 -0.00021 0.00012 -0.00005 -0.00007 0.00012 -0.00001 0.00003 -0.00002 -0.00009 0.00009 0.00001 0.00004 0.00008 -0.00014 -0.00008 0.00003 0.00005 -0.00006 0.00008 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00004 0.00003 -0.00006 -0.00004 0.00010 -0.00002 0.00002 0.00000 -0.00008 0.00001 0.00007 -0.00133 -0.00129 -0.00108 -0.00104 0.00042 0.00048 0.00018 0.00023 0.00018 0.00017 -0.00002 -0.00003 0.00002 -0.00021 -0.00002 -0.00025 0.00000 0.00029 0.00004 0.00033 -0.00006 -0.00005 0.00017 0.00018 0.00010 0.00015 0.00005 -0.00014 -0.00008 -0.00019 -0.00018 -0.00024 -0.00015 -0.00021 0.00020 -0.00014 0.00015 -0.00018 -0.00019 -0.00014 -0.00015 -0.00010 -0.00017 0.00001 -0.00046 -0.00028 0.00011 0.00017 0.00010 0.00017 -0.00011 0.00013 0.00023 0.00047 0.00011 0.00015 0.00006 0.00010 0.00009 0.00003 -0.00009 -0.00015 0.00005 -0.00018 0.00006 -0.00017 -0.00005 -0.00009 -0.00006 -0.00011 0.00011 0.00009 0.00005 0.00005 0.00007 -0.00008 0.00001 -0.00024 0.00000 0.00003 0.00002 0.00000 -0.00020 -0.00008 0.00001 -0.00001 0.00001 0.00006 0.00001 -0.00003 0.00002 0.00000 -0.00006 -0.00003 0.00007 0.00000 0.00002 -0.00001 0.00010 0.00000 0.00003 0.00003 -0.00015 0.00009 0.00006 0.00015 -0.00002 -0.00014 0.00012 -0.00021 0.00008 -0.00002 0.00002 0.00000 0.00011 -0.00033 0.00021 0.00013 -0.00017 0.00004 -0.00010 -0.00006 0.00017 -0.00002 0.00003 -0.00001 -0.00007 0.00008 0.00002 0.00005 0.00006 -0.00014 -0.00015 0.00014 0.00001 -0.00009 -0.00006 0.00015 -0.00004 -0.00004 0.00007 -0.00002 -0.00003 0.00005 -0.00006 0.00000 0.00005 0.00004 0.00002 -0.00006 -0.00007 0.00002 0.00005 -0.00098 -0.00087 -0.00094 -0.00083 0.00058 0.00088 0.00054 0.00084 0.00003 -0.00003 0.00021 0.00015 0.00012 -0.00010 0.00000 -0.00021 -0.00009 0.00016 0.00002 0.00028 -0.00008 -0.00006 0.00014 0.00015 0.00017 0.00024 0.00012 -0.00006 0.00001 -0.00010 -0.00037 -0.00067 -0.00009 -0.00038 0.00032 -0.00007 0.00004 -0.00036 -0.00041 -0.00023 -0.00012 0.00006 -0.00018 0.00002 -0.00044 -0.00024 0.00012 0.00020 0.00011 0.00018 -0.00001 0.00024 0.00039 0.00065 0.00017 0.00025 -0.00001 0.00006 0.00011 0.00004 -0.00009 -0.00017 0.00000 -0.00025 0.00007 -0.00018 -0.00008 -0.00016 -0.00015 -0.00022 3.44549 2.39720 2.43792 2.43993 2.69024 2.63604 1.93029 2.80939 2.70736 2.68382 2.66845 2.87180 2.85692 2.68223 2.68578 2.65320 2.06105 2.67118 2.07058 2.09614 2.09554 2.08231 2.65690 2.06747 2.66041 2.07171 2.65693 2.06539 2.66888 2.66655 2.06528 2.06536 2.24606 2.00839 2.02742 2.16873 2.05748 2.05697 2.04704 2.12674 2.10940 2.06088 2.11912 2.10318 2.04110 2.15725 2.08416 2.16635 2.10970 2.00702 2.06576 2.09219 2.12522 2.13168 2.07589 2.07561 1.95921 1.96095 1.92955 1.88407 1.86245 1.86227 2.10720 2.06252 2.11342 2.10460 2.11151 2.06606 2.06651 2.07501 2.14167 2.05697 2.11450 2.11171 2.07827 2.07304 2.13182 2.06870 2.12793 2.08656 2.06952 2.12858 2.08503 -3.12429 0.02119 -0.04043 3.10504 0.05686 -3.10039 -3.02647 0.09947 0.00373 3.13486 -3.14004 -0.00892 -3.13551 0.00384 0.00224 3.14159 3.13361 -0.01333 -0.00396 3.13229 0.00036 -3.14158 -3.13901 0.00224 -1.07296 1.05444 3.13279 2.06633 -2.08945 -0.01110 0.40200 -2.72450 -2.69982 0.45687 -3.13064 0.00148 -0.02709 3.10503 3.12320 0.03084 0.02232 -3.07004 -3.13999 0.00320 0.00705 -3.13294 -0.00114 3.14145 3.14079 0.00020 0.01050 -3.13276 -3.12134 0.01859 -0.00121 -3.13173 3.09241 -0.03811 -3.14067 -0.00008 -0.00069 3.13991 -3.14107 0.00214 0.01136 -3.12862 3.13644 -0.01595 -0.01596 3.11484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000021 0.004333 0.001043 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.615209e-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 R28 R29 R30 R31 R32 1 2 3 4 5 5 5 6 7 7 8 8 9 9 9 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 20 16 10 6 6 7 10 21 18 8 11 12 13 10 14 15 16 22 17 23 24 25 26 19 27 20 28 17 29 19 20 30 31 1.8232 1.2685 1.2901 1.2911 1.4236 1.395 1.0215 1.4868 1.4327 1.4202 1.4121 1.5197 1.5119 1.4194 1.4212 1.404 1.0907 1.4135 1.0957 1.1092 1.1089 1.1019 1.406 1.0941 1.4078 1.0963 1.406 1.093 1.4123 1.4111 1.0929 1.0929 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 7 7 10 3 3 4 5 5 8 7 7 12 10 10 14 2 2 5 7 7 16 8 8 17 8 8 8 24 24 25 9 9 19 9 9 20 1 1 11 12 12 16 6 6 19 14 14 18 15 15 18 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 21 21 4 18 18 8 11 11 12 13 13 14 15 15 5 9 9 16 22 22 17 23 23 24 25 26 25 26 26 19 27 27 20 28 28 11 17 17 16 29 29 19 20 20 18 30 30 18 31 31 128.6983 115.0672 116.1592 124.2501 117.8861 117.8636 117.2796 121.8649 120.8551 118.0811 121.415 120.5038 116.9399 123.6205 119.4015 124.1154 120.8867 114.9915 118.3651 119.8773 121.7568 122.1374 118.9381 118.9245 112.2583 112.3494 110.5537 107.9465 106.7068 106.7083 120.7424 118.1658 121.0897 120.5897 120.9841 118.3684 118.4043 118.8914 122.7042 117.8567 121.1538 120.9894 119.0795 118.7762 122.1414 118.5255 121.9199 119.5545 118.579 121.9574 119.4607 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 10 10 21 21 7 7 21 21 3 3 4 4 5 5 11 11 5 5 8 8 7 7 13 13 7 7 7 12 12 12 14 14 15 15 10 10 15 15 10 10 14 14 7 7 22 22 8 8 23 23 9 9 27 27 9 9 28 28 1 1 11 11 6 6 20 20 6 6 19 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 7 7 7 7 10 10 10 10 18 18 18 18 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 19 19 19 19 20 20 20 8 11 8 11 2 9 2 9 19 20 19 20 12 13 12 13 16 22 16 22 17 23 17 23 24 25 26 24 25 26 2 5 2 5 19 27 19 27 20 28 20 28 1 17 1 17 16 29 16 29 18 30 18 30 18 31 18 31 12 29 12 29 14 30 14 30 15 31 15 -178.9523 1.2638 -2.2627 177.9535 3.2243 -177.6897 -173.435 5.6511 0.2117 179.6155 -179.9232 -0.5193 -179.6579 0.2258 0.1283 180.012 179.5481 -0.773 -0.2282 179.4507 0.0253 -179.9953 -179.8596 0.1198 -61.4859 60.4014 179.4887 118.3951 -119.7176 -0.6304 23.0541 -156.0642 -154.6831 26.1986 -179.3913 0.0885 -1.554 177.9258 178.97 1.7805 1.2855 -175.9041 -179.898 0.182 0.4295 -179.4906 -0.0726 179.9806 179.948 0.0012 0.6022 -179.5076 -178.8623 1.0279 -0.0793 -179.449 177.1825 -2.1872 -179.9537 -0.0067 -0.034 179.913 -179.9703 0.1369 0.6468 -179.246 179.7093 -0.9049 -0.906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 279.6143999999998 AuxInfo=1/0/N:13,12,14,15,17,19,20,11,8,9,16,18,7,10,1,5,6,2,3,4/E:(3,4)(6,7)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:31ClO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s7;;s2s5s9;s7;s8;s8;s9;s9;s1s11;s12s16;s6;s14s18;s15s18;s5;s11;s12;s13;s13;s13;s14;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.877889 0.000000 11.845445 7.090016 0.000000 11.843405 7.159511 2.164450 0.000000 5.158575 2.318078 7.130072 7.047846 0.000000 11.234034 6.487618 1.218902 1.219127 6.455363 0.000000 3.991508 2.939532 8.549825 8.465620 1.433388 7.888576 0.000000 4.517251 4.346243 9.305640 9.169687 2.456908 8.645339 1.423251 0.000000 6.984158 2.397596 4.935809 4.934889 2.423827 4.254189 3.808915 4.854865 0.000000 5.475673 1.211243 6.415151 6.417141 1.407114 5.763160 2.531508 3.789529 1.509398 0.000000 2.689392 2.798288 9.353315 9.317594 2.470730 8.712673 1.403718 2.451162 4.473489 2.987877 0.000000 3.984720 5.289621 10.687836 10.556126 3.731874 10.034994 2.429672 1.399783 6.155448 4.957521 2.804070 0.000000 6.011790 5.155237 8.859568 8.669029 2.900811 8.206478 2.551504 1.494953 4.960538 4.299067 3.832480 2.498567 0.000000 7.767734 3.175288 4.130501 4.725820 3.369830 3.769370 4.697587 5.683841 1.400156 2.508362 5.334008 6.976334 5.697174 0.000000 7.766468 3.348631 4.725925 4.128804 3.172537 3.768856 4.525687 5.432409 1.400418 2.517331 5.265834 6.749645 5.360043 2.439345 0.000000 1.725408 4.134484 10.721883 10.675624 3.732188 10.085183 2.408395 2.791844 5.858410 4.380603 1.394642 2.397395 4.286449 6.693358 6.612162 0.000000 2.692144 5.225978 11.349598 11.259124 4.249568 10.703636 2.816414 2.441439 6.597838 5.217049 2.442619 1.398241 3.797574 7.430114 7.276190 1.393536 0.000000 9.749217 5.027449 2.315424 2.315132 5.006772 1.485726 6.439226 7.265172 2.768473 4.277453 7.230501 8.641736 6.952834 2.411801 2.411670 8.606404 9.255546 0.000000 9.148343 4.466111 2.735463 3.574620 4.588483 2.491625 5.973431 6.860077 2.417038 3.793057 6.689152 8.200381 6.667105 1.396466 2.814455 8.054082 8.745169 1.402248 0.000000 9.146846 4.590641 3.574626 2.734116 4.445467 2.491335 5.839045 6.653216 2.417048 3.798755 6.634598 8.008340 6.381587 2.814562 1.396105 7.986423 8.614573 1.402496 2.448135 0.000000 6.038101 3.200180 6.749136 6.609362 1.023665 6.061966 2.093656 2.583556 2.511975 2.093611 3.360736 3.976179 2.449309 3.365638 3.040882 4.501065 4.773830 4.692778 4.389901 4.146171 0.000000 2.831248 2.073686 9.037171 9.047024 2.726785 8.416889 2.184040 3.454666 4.180356 2.683222 1.098636 3.902549 4.732037 5.002110 5.024532 2.165744 3.430964 6.934541 6.362230 6.379450 3.735962 0.000000 4.842258 6.332559 11.359325 11.198651 4.611221 10.711542 3.421252 2.157568 7.011883 5.912900 3.895283 1.091237 2.692445 7.801690 7.538464 3.384921 2.150370 9.368090 8.964081 8.735949 4.676938 4.993709 0.000000 6.511196 5.179003 8.465240 8.033255 2.915004 7.703269 2.896138 2.160006 4.696901 4.227703 4.213923 3.227366 1.099229 5.582353 4.812872 4.813074 4.448895 6.499372 6.431967 5.775607 2.294624 5.005795 3.444211 0.000000 6.509577 5.137333 8.223665 8.253457 2.902568 7.688676 2.888020 2.159995 4.670436 4.196613 4.207380 3.234209 1.099392 5.160274 5.216913 4.811822 4.453289 6.481557 6.068676 6.118439 2.297880 4.995912 3.456086 1.786625 0.000000 6.486185 6.210946 9.775260 9.564320 3.989086 9.137777 3.470398 2.163762 6.049212 5.391889 4.614886 2.601132 1.100634 6.748472 6.402033 4.793240 3.998680 7.940277 7.675116 7.372571 3.538934 5.601564 2.323953 1.757513 1.757310 0.000000 7.442899 3.160952 4.802341 5.693844 3.513397 4.651163 4.651441 5.651430 2.168050 2.711529 5.157179 6.850364 5.794594 1.092929 3.427929 6.450443 7.213950 3.406604 2.161923 3.907360 3.652366 4.805599 7.691456 5.885231 5.175486 6.817144 0.000000 7.442049 3.465040 5.692449 4.798730 3.171646 4.649131 4.339614 5.195055 2.168520 2.727212 5.032679 6.435802 5.193071 3.427766 1.092235 6.301471 6.931207 3.405329 3.906585 2.160115 3.106611 4.848358 7.211561 4.521896 5.275430 6.196376 4.327556 0.000000 2.847524 6.225253 12.434259 12.342296 5.338528 11.792383 3.905362 3.427901 7.680957 6.285077 3.427631 2.167171 4.665368 8.500781 8.351153 2.165112 1.088962 10.344430 9.823400 9.693999 5.845595 4.324768 2.483219 5.337496 5.344332 4.670229 8.248463 7.973899 0.000000 9.867934 5.268080 2.426152 3.906424 5.454853 2.698183 6.787886 7.641688 3.419221 4.681183 7.474666 8.957898 7.419379 2.174686 3.910887 8.812157 9.498437 2.169311 1.096581 3.436208 5.251749 7.133690 9.699930 7.272765 6.711441 8.389736 2.508569 5.003009 10.561069 0.000000 9.865867 5.454340 3.905196 2.423686 5.241576 2.697022 6.578241 7.311515 3.419352 4.689601 7.388557 8.645641 6.961646 3.910855 2.174610 8.702987 9.285437 2.169103 3.435836 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74381 1.22405 0.97435 1.00986 1.08721 0.92413 1.79795 1.79064 1.80044 0.22727 0.22786 0.22767 0.86738 0.77429 0.89231 0.82988 0.68815 0.92116 1.13244 0.85922 0.97341 0.84083 1.29764 1.09157 1.02459 0.38675 0.23065 0.34686 1.13260 0.85893 0.98276 0.90702 1.26443 1.08210 1.00273 0.36749 0.33845 0.24244 1.13260 0.85893 0.98265 0.90705 1.28908 1.00853 1.05180 0.38241 0.29561 0.27136 1.15918 0.83107 0.82407 0.76078 0.96867 1.00631 1.13422 0.14642 0.19157 0.45900 1.15950 0.83052 0.90150 0.55757 1.03127 0.98047 0.97189 0.19502 0.22112 0.11055 1.17436 0.81396 0.76165 0.34261 0.80290 0.93985 0.84010 -0.07788 -0.09664 0.15330 1.17431 0.81398 0.75189 0.36073 0.92344 0.87909 0.81157 -0.07708 -0.11795 0.16956 1.17433 0.81380 0.75743 0.44449 0.91242 0.81619 0.88707 -0.07339 0.10307 -0.08941 1.17442 0.81392 0.78733 0.26467 0.91712 0.84494 0.76815 0.09002 0.08344 0.15896 1.17428 0.81399 0.74706 0.54357 0.91248 0.93295 0.80571 -0.07102 0.18774 0.21850 1.17437 0.81403 0.75468 0.52998 0.92108 0.91587 0.78976 0.04618 0.20331 0.23970 1.17415 0.81429 0.72154 0.73565 0.93058 0.90054 0.92225 0.26503 0.18596 0.20451 1.17436 0.81400 0.75321 0.55834 0.91736 0.81757 0.89138 0.05594 0.20821 0.15872 1.17436 0.81401 0.75221 0.55280 0.92108 0.81172 0.89679 0.07616 0.18993 0.16700 1.17436 0.81390 0.74928 0.65189 0.92511 0.84114 0.83480 -0.01468 -0.00780 0.21530 1.17433 0.81407 0.75171 0.50733 0.94909 0.88834 0.79998 0.16882 0.00752 0.19486 1.17438 0.81396 0.76936 0.35957 0.78388 0.87244 0.92781 -0.02941 0.09413 -0.10981 1.17437 0.81402 0.75574 0.54929 0.93101 0.79750 0.89440 0.10856 0.17175 0.15317 1.17437 0.81402 0.75554 0.54892 0.92727 0.80780 0.88775 0.09618 0.19582 0.14029 0.49286 0.16334 0.49750 0.17556 0.51797 0.24221 0.51104 0.25714 0.51080 0.25564 0.51079 0.23708 0.51302 0.22234 0.51402 0.22126 0.51424 0.22804 0.50533 0.20605 0.50547 0.20627 -2.6512 -4.0316 1.5259 5.0607 -157.9984 -121.5567 -120.2434 15.5113 -5.6664 2.3671 -24.7323 11.7094 13.0228 15.5113 -5.6664 2.3671 -139.1708 -46.1470 39.9578 38.3403 -26.7483 23.8616 56.4748 -8.5317 30.1872 6.1000 -12640.5056 -1255.9099 -525.6665 678.0595 -332.3680 288.8159 127.6649 -171.7437 152.9552 -2025.6165 -2002.3908 -292.4248 -11.3682 -69.6335 80.9016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.6143999999998 AuxInfo=1/0/N:13,12,14,15,17,19,20,11,8,9,16,18,7,10,1,5,6,2,3,4/E:(3,4)(6,7)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:31ClO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s7;;s2s5s9;s7;s8;s8;s9;s9;s1s11;s12s16;s6;s14s18;s15s18;s5;s11;s12;s13;s13;s13;s14;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.051984 0.000000 12.034906 7.009958 0.000000 12.130117 7.362015 2.281701 0.000000 5.264549 2.353707 7.409059 7.084536 0.000000 11.426082 6.502878 1.290066 1.291131 6.563725 0.000000 4.101341 2.997702 8.823454 8.486799 1.423575 7.986955 0.000000 4.645230 4.406312 9.674040 9.064534 2.438992 8.731126 1.432675 0.000000 7.145732 2.421578 5.028684 5.026204 2.452337 4.292888 3.834488 4.854168 0.000000 5.636461 1.268498 6.492949 6.521003 1.394970 5.802834 2.540804 3.780913 1.511921 0.000000 2.780424 2.888394 9.538881 9.453499 2.485592 8.824644 1.420196 2.481243 4.538467 3.047855 0.000000 4.097134 5.369776 11.059180 10.472588 3.723864 10.132949 2.439487 1.412077 6.173975 4.971916 2.825871 0.000000 6.164847 5.189007 9.300660 8.398801 2.877439 8.252394 2.575209 1.519691 4.909141 4.251524 3.879694 2.545966 0.000000 7.871961 2.850592 4.183279 4.803458 3.695385 3.781544 4.995006 6.117823 1.419416 2.499041 5.471028 7.389969 6.243264 0.000000 8.034075 3.690213 4.803834 4.178261 2.942059 3.780233 4.330870 5.022642 1.421250 2.585617 5.316818 6.412940 4.678325 2.452637 0.000000 1.823218 4.241707 10.936355 10.794187 3.746192 10.203505 2.425459 2.822012 5.927648 4.447094 1.404016 2.414948 4.341634 6.870831 6.631851 0.000000 2.788893 5.333698 11.657674 11.286097 4.262061 10.823597 2.839171 2.472944 6.653993 5.270325 2.466002 1.413498 3.859771 7.741617 7.132213 1.405978 0.000000 9.942082 5.048884 2.380976 2.381585 5.107009 1.486796 6.529129 7.337676 2.806107 4.316225 7.339452 8.727537 6.980136 2.422353 2.423546 8.720998 9.367746 0.000000 9.272303 4.244313 2.778164 3.654240 4.878247 2.499217 6.247639 7.259968 2.455992 3.808456 6.832237 8.590122 7.172023 1.406000 2.836212 8.233667 9.045318 1.412260 0.000000 9.412508 4.852888 3.649705 2.771171 4.332930 2.494313 5.728313 6.359554 2.457278 3.867062 6.709831 7.761334 5.852325 2.834726 1.407791 8.035349 8.527521 1.411077 2.471033 0.000000 6.133696 3.223905 7.149389 6.568327 1.021459 6.195651 2.074153 2.537345 2.527538 2.060511 3.366487 3.942421 2.384195 3.867109 2.537111 4.499350 4.764447 4.811299 4.842360 3.858013 0.000000 2.924628 2.161828 9.111986 9.255396 2.727811 8.511096 2.179377 3.466098 4.247160 2.749517 1.090655 3.916482 4.752747 4.959373 5.244221 2.184646 3.456726 7.029914 6.354740 6.582026 3.731598 0.000000 4.955903 6.410838 11.783360 11.043461 4.601669 10.802367 3.433388 2.166057 7.018483 5.918863 3.921559 1.095701 2.736174 8.278402 7.104385 3.407522 2.167183 9.444458 9.416444 8.397375 4.638052 5.012173 0.000000 6.667432 5.202906 8.832562 7.763123 2.897160 7.715448 2.927166 2.194748 4.614876 4.164033 4.265684 3.283234 1.109245 6.012734 4.139241 4.873703 4.518504 6.491625 6.836500 5.253162 2.261397 5.029081 3.498725 0.000000 6.670760 5.156721 8.749334 7.910611 2.887001 7.740260 2.921302 2.195614 4.618753 4.143800 4.262108 3.291624 1.108901 5.853526 4.393803 4.876697 4.526416 6.512779 6.703035 5.467956 2.221740 5.019889 3.510776 1.793909 0.000000 6.624333 6.246130 10.266396 9.244589 3.963328 9.186778 3.481729 2.167833 5.998546 5.345761 4.648969 2.629855 1.101911 7.330913 5.690795 4.832691 4.042545 7.968511 8.225781 6.795924 3.478321 5.614009 2.354338 1.774086 1.773829 0.000000 7.449599 2.506952 4.862937 5.785406 3.970033 4.677525 5.090331 6.342177 2.162821 2.648718 5.296959 7.504362 6.694198 1.094073 3.433088 6.661440 7.669761 3.426387 2.182313 3.928244 4.369408 4.620216 8.462426 6.591796 6.328247 7.786507 0.000000 7.798878 4.038918 5.763739 4.818259 2.696966 4.648557 3.929738 4.380775 2.196829 2.840945 5.066359 5.756640 3.880707 3.453494 1.096300 6.272742 6.598283 3.410731 3.931405 2.156471 2.084963 5.195383 6.355688 3.189040 3.750899 4.837005 4.345455 0.000000 2.924894 6.340852 12.749010 12.369361 5.355003 11.916082 3.932114 3.463338 7.742655 6.345637 3.453378 2.188836 4.734332 8.813375 8.218040 2.180308 1.092959 10.460559 10.127603 9.612004 5.838993 4.357423 2.508982 5.414205 5.424596 4.723608 8.703940 7.659517 0.000000 9.951682 4.923366 2.434981 3.977780 5.839772 2.696584 7.168767 8.235838 3.457305 4.688611 7.642080 9.538454 8.201819 2.190005 3.928710 9.036909 9.921268 2.170593 1.092883 3.450209 5.866818 7.069797 10.391585 7.907601 7.696454 9.257771 2.548871 5.023601 10.991393 0.000000 10.180198 5.826110 3.968114 2.421850 5.031403 2.687488 6.364773 6.809271 3.459346 4.772591 7.450455 8.201494 6.097718 3.927105 2.192052 8.719421 9.083596 2.168549 3.449678 1.092923 4.408099 7.425677 8.729866 5.384675 5.740009 6.935902 5.020676 2.507696 10.149069 4.333297 0.000000 0.8344665 0.1074676 0.0961054 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= 212 212 212 212 213 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 8803 LenP2D= 28305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.46D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 211 211 211 212 212 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1333.56885217487 -1333.61556632430 -0.046714149431 -1331.07070493595 2.544861388349 -1333.81470713217 -2.744002196219 -1333.93738947354 -0.122682341370 -1333.82245147463 0.114937998912 -1334.03233780666 -0.209886332031 -1334.04950533516 -0.017167528500 -1334.04994197727 -0.000436642114 -1334.05204177898 -0.002099801706 -1334.05214683035 -0.000105051371 -1334.05216057476 -0.000013744411 -1334.05228362288 -0.000123048118 -1334.05218761889 0.000096003987 -1334.05229278979 -0.000105170896 -1334.05229901088 -0.000006221089 -1334.05229912793 -0.000000117052 -1334.05229917095 -0.000000043021 -1334.05229919509 -0.000000024144 -1334.05229919777 -0.000000002677 -1334.05229919796 -0.000000000192 -1334.05229919798 -0.000000000017 -1334.05229920 22 1.329900204179e+03 -6.126403986098e+03 1.965349523857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04306130e+00 -1.58614806e+00 6.00352334e-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 27 28 29 30 31 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.023560981 0.036094595 -0.014456007 -0.021019274 0.068435298 -0.022723343 0.045183448 0.037230028 0.077243736 0.039299546 -0.053432395 -0.070604550 -0.007615449 0.000408618 -0.001046511 -0.070190434 0.013343877 -0.005578387 0.010817288 -0.003435731 0.001165829 0.000801389 -0.001325612 0.000561740 -0.014296312 0.002009668 -0.000123667 0.018691620 -0.069404544 0.023642051 0.003728848 0.013196081 -0.005255349 -0.003445723 -0.002933165 0.001102063 0.004116633 -0.008425890 0.003651771 0.000116669 0.005844115 0.006212807 -0.001741441 -0.004263062 -0.006101435 0.013079074 -0.020660589 0.008321779 -0.009135980 -0.003056579 0.001085551 -0.008042557 0.001500652 -0.001214245 0.009804453 0.004367928 0.010743694 0.010201256 -0.007784454 -0.008880067 0.001887612 0.002639414 -0.000656797 -0.002154968 -0.005886794 0.002299245 -0.000406937 -0.002665163 0.001046613 0.005493295 -0.002651722 -0.003157060 0.005348203 0.000302779 0.003888360 -0.002196731 0.000493379 -0.000303831 -0.000771282 0.000422008 0.000463527 -0.001048031 -0.000608582 -0.001190751 -0.003216093 0.000557228 -0.000242838 -0.000006478 -0.001539956 -0.002010688 0.000279334 0.001228571 0.002116759 0.077243736 0.020663618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1334.08077408914 -1334.08082443615 -0.000050347006 -1334.08082335157 0.000001084574 -1334.08082467635 -0.000001324777 -1334.08082462257 0.000000053779 -1334.08082480741 -0.000000184840 -1334.08082481822 -0.000000010810 -1334.08082481836 -0.000000000141 -1334.08082481840 -0.000000000043 -1334.08082482 9 1.328705720164e+03 -6.085553982141e+03 1.945631512734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V -100.705262 -18.813776 -18.813519 -18.766405 -14.224238 -14.072533 -10.037262 -9.995026 -9.979943 -9.975416 -9.966856 -9.960538 -9.958789 -9.955331 -9.949646 -9.943562 -9.930209 -9.927952 -9.927795 -9.924252 -9.184281 -7.010090 -6.996327 -6.995902 -1.123050 -0.980677 -0.967980 -0.894227 -0.837341 -0.816368 -0.776422 -0.763038 -0.726977 -0.715093 -0.707764 -0.671854 -0.641110 -0.612902 -0.598964 -0.571193 -0.561371 -0.544173 -0.523089 -0.499438 -0.484455 -0.481860 -0.468294 -0.453242 -0.441700 -0.440554 -0.436334 -0.422752 -0.418139 -0.409506 -0.401950 -0.395164 -0.389339 -0.378850 -0.373572 -0.369285 -0.352759 -0.347458 -0.341120 -0.334138 -0.311492 -0.283446 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0.887891 0.892750 0.907929 0.923301 0.935340 0.943747 0.962233 1.008616 1.012187 1.018790 1.028041 1.044941 1.058227 1.068382 1.089043 1.109701 1.157957 1.171919 1.188003 1.206787 1.227747 1.309609 1.333159 1.339742 1.359451 1.386727 1.423203 1.443165 1.531772 1.698991 1.730683 5.872895 5.906763 5.910368 8.821053 22.231104 22.289942 22.464236 22.513733 22.530241 22.545784 22.564053 22.602650 22.618948 22.651187 22.676248 22.681396 22.734543 22.766089 31.327895 31.481866 41.435568 41.535590 41.541357 217.724695 137.016874 29.116726 29.116814 29.117117 22.046814 22.044295 15.956633 15.954666 15.956210 15.956046 15.953635 15.954390 15.954108 15.954016 15.954117 15.955344 15.954897 15.954739 15.955852 15.953113 21.398105 20.479006 20.497524 20.497663 2.498918 2.438215 2.819445 2.100693 1.578689 1.865193 2.142593 1.877388 1.641123 1.837059 1.724296 1.912353 1.799151 1.748270 1.553867 1.648567 1.597297 1.561581 1.618351 2.097798 1.754591 1.707490 1.802767 1.453534 1.447497 1.761518 1.567849 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2.883484 2.637384 2.499173 2.495400 2.374076 2.618333 2.511177 2.808404 2.317126 2.717592 2.797504 2.455413 2.737741 2.820605 2.800353 2.753991 2.819699 2.918391 3.006905 2.776379 3.058331 2.931346 2.978261 2.995592 2.912002 2.750466 2.782263 2.809374 2.872771 2.733384 2.690152 2.878936 3.306453 2.785896 2.824817 2.802134 2.798021 3.956371 3.348654 3.205536 3.357909 4.842112 5.066596 5.359878 16.518994 16.519855 16.575582 34.867022 57.410307 57.409500 57.410457 57.409140 57.407117 57.402964 57.406625 57.396463 57.391312 57.393940 57.398354 57.397166 57.382638 57.383920 80.066850 80.071723 105.851743 105.843849 105.839117 561.939585 1.328705720164D+03 PT3386.500S 2018-04-22T21:38:02.000+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 27 28 29 30 31 Cl O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.008405 -0.183949 -0.178962 -0.180005 -0.481292 0.040587 0.345803 0.310454 0.253981 0.097029 -0.265243 -0.388951 -0.854496 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70526 -18.81378 -18.81352 -18.76640 -14.22424 -14.07253 -10.03726 -9.99503 -9.97994 -9.97542 -9.96686 -9.96054 -9.95879 -9.95533 -9.94965 -9.94356 -9.93021 -9.92795 -9.92779 -9.92425 -9.18428 -7.01009 -6.99633 -6.99590 -1.12305 -0.98068 -0.96798 -0.89423 -0.83734 -0.81637 -0.77642 -0.76304 -0.72698 -0.71509 -0.70776 -0.67185 -0.64111 -0.61290 -0.59896 -0.57119 -0.56137 -0.54417 -0.52309 -0.49944 -0.48445 -0.48186 -0.46829 -0.45324 -0.44170 -0.44055 -0.43633 -0.42275 -0.41814 -0.40951 -0.40195 -0.39516 -0.38934 -0.37885 -0.37357 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22402 0.97466 1.01019 1.08868 0.92839 1.79721 1.78808 1.80222 0.22770 0.22844 0.22791 0.85335 0.73672 0.91057 0.85041 0.68535 0.97635 1.13252 0.85917 0.97336 0.86925 1.30262 1.05156 1.02095 0.42362 0.23434 0.37993 1.13277 0.85881 0.99254 0.93119 1.19848 1.06016 1.02486 0.35576 0.29421 0.34923 1.13277 0.85882 0.99209 0.93053 1.32690 0.92597 1.03146 0.42687 0.22344 0.35369 1.15913 0.83110 0.82130 0.76420 0.97485 0.99783 1.14946 0.14929 0.16403 0.47291 1.15967 0.83047 0.89532 0.64486 1.00327 0.94614 0.95833 0.17531 0.08137 0.27749 1.17438 0.81399 0.76168 0.35352 0.80168 0.95052 0.82150 -0.07988 -0.15225 0.20030 1.17435 0.81399 0.75026 0.39503 0.91628 0.88066 0.79604 -0.06460 -0.14967 0.21838 1.17439 0.81384 0.75655 0.49484 0.90428 0.90375 0.78357 -0.05662 -0.19343 0.15235 1.17449 0.81400 0.78716 0.25111 0.90145 0.84484 0.75294 0.09034 0.07030 0.17373 1.17431 0.81400 0.74976 0.54854 0.90730 0.95145 0.77984 -0.05592 0.19023 0.22192 1.17440 0.81406 0.75450 0.54041 0.91428 0.93111 0.76633 0.03933 0.18885 0.24829 1.17418 0.81430 0.72002 0.74716 0.92311 0.89122 0.92009 0.26303 0.18700 0.20524 1.17439 0.81399 0.75485 0.57927 0.91579 0.93221 0.75967 0.02399 0.16253 0.20593 1.17437 0.81401 0.74927 0.57562 0.92563 0.90044 0.79034 0.09696 0.08648 0.21682 1.17449 0.81392 0.74683 0.68320 0.90228 0.80927 0.82285 -0.04522 -0.04460 0.25003 1.17437 0.81410 0.75270 0.52398 0.94901 0.89219 0.77975 0.16542 -0.01997 0.22726 1.17442 0.81398 0.77118 0.36202 0.77622 0.93948 0.85014 -0.06923 -0.17041 0.16348 1.17438 0.81402 0.75538 0.57434 0.94609 0.90554 0.76244 0.11667 0.10721 0.20139 1.17438 0.81403 0.75507 0.56238 0.91985 0.92662 0.76816 0.09298 0.15593 0.19961 0.49679 0.16104 0.49971 0.16661 0.51544 0.24741 0.50704 0.26418 0.50720 0.25946 0.50957 0.23702 0.50744 0.20518 0.51517 0.25437 0.51112 0.22947 0.50555 0.20169 0.50581 0.20388 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 27 28 29 30 31 Cl O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.054082 -0.247330 -0.198009 -0.202536 -0.484108 0.027775 0.354553 0.269289 0.266467 0.139638 -0.281434 -0.371559 -0.845336 -0.322619 -0.329922 -0.113051 -0.258802 0.388720 -0.357486 -0.369006 0.342170 0.333675 0.237149 0.228778 0.233337 0.253411 0.287381 0.230451 0.259412 0.292763 0.290313 0.00000 -1.16249876e+00 -1.86403747e+00 2.15232066e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9548 -4.7379 0.5471 5.6105 -160.9183 -118.9381 -124.3234 19.3615 -1.4913 1.5348 -26.1917 15.7885 10.4032 19.3615 -1.4913 1.5348 -160.1072 -60.7607 3.7662 40.3177 -42.8332 4.5323 60.3072 -10.8216 7.5518 2.9616 -13254.7868 -1587.9362 -200.0174 764.0284 -135.3357 385.2920 23.0589 -71.8951 11.4117 -2187.7638 -1969.6166 -306.5979 -23.1685 -23.5271 79.3732 0 -1334.0808248 9.884E-9 2.8E-5 -19.4728983,11.7383704,7.7345279,14.3948345,-1.108749,1.1411145 C01 [X(C14H11Cl1N2O3)] -1.1624988 -1.8640375 0.2152321 @ -0.000005568 0.000005333 0.000003778 0.000002523 0.000057054 -0.000002017 -0.000017288 0.000017120 -0.000011475 -0.000030306 0.000001680 -0.000017733 0.000072538 0.000013281 -0.000008079 -0.000015699 0.000010852 0.000042384 -0.000047170 -0.000034821 -0.000011825 0.000009751 0.000002357 -0.000002361 0.000043196 0.000073164 0.000019759 -0.000003567 -0.000109424 -0.000005532 0.000014366 0.000052670 0.000022066 0.000007152 -0.000029673 0.000001718 0.000002622 0.000002580 -0.000024300 -0.000033900 0.000011730 0.000026987 -0.000079448 -0.000036137 -0.000010568 0.000016912 -0.000022331 -0.000011871 -0.000026982 0.000020167 -0.000008332 0.000074011 -0.000056159 -0.000022457 -0.000052891 0.000036949 -0.000025460 0.000044119 0.000009731 0.000004389 0.000008135 -0.000004186 0.000023691 0.000016696 -0.000004602 -0.000013259 -0.000003269 -0.000003359 -0.000000294 -0.000006706 0.000007588 0.000004448 -0.000002582 -0.000016307 0.000012967 0.000007393 -0.000002437 0.000016169 0.000013691 0.000002412 -0.000020316 -0.000019931 0.000008224 0.000006263 0.000001242 -0.000007660 0.000007536 0.000008917 0.000000441 0.000014923 0.000002042 -0.000006237 -0.000011197 279.6143999999998 AuxInfo=1/0/N:13,12,14,15,17,19,20,11,8,9,16,18,7,10,1,5,6,2,3,4/E:(3,4)(6,7)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:31ClO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s7;;s2s5s9;s7;s8;s8;s9;s9;s1s11;s12s16;s6;s14s18;s15s18;s5;s11;s12;s13;s13;s13;s14;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000295395 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H11ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.6143999999998 0 1 AuxInfo=1/0/N:13,12,14,15,17,19,20,11,8,9,16,18,7,10,1,5,6,2,3,4/E:(3,4)(6,7)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:31ClO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s7;;s2s5s9;s7;s8;s8;s9;s9;s1s11;s12s16;s6;s14s18;s15s18;s5;s11;s12;s13;s13;s13;s14;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28352.inp" -scrdir="/scratch/" chk=000295395-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295395 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000145 0.000045 0.074810 0.023533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.455119e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1477.1358844649 230 536 230 75 75 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 31 31 31 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 0 0 0 0 0 279.6143999999998 AuxInfo=1/0/N:13,12,14,15,17,19,20,11,8,9,16,18,7,10,1,5,6,2,3,4/E:(3,4)(6,7)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:31ClO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s7;;s2s5s9;s7;s8;s8;s9;s9;s1s11;s12s16;s6;s14s18;s15s18;s5;s11;s12;s13;s13;s13;s14;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.051985 0.000000 12.034907 7.009958 0.000000 12.130118 7.362015 2.281702 0.000000 5.264550 2.353706 7.409058 7.084535 0.000000 11.426083 6.502879 1.290066 1.291131 6.563725 0.000000 4.101342 2.997702 8.823454 8.486799 1.423575 7.986955 0.000000 4.645230 4.406312 9.674041 9.064534 2.438993 8.731127 1.432675 0.000000 7.145733 2.421578 5.028684 5.026204 2.452336 4.292889 3.834488 4.854168 0.000000 5.636461 1.268498 6.492949 6.521003 1.394970 5.802834 2.540804 3.780913 1.511921 0.000000 2.780425 2.888394 9.538881 9.453500 2.485592 8.824645 1.420197 2.481243 4.538467 3.047855 0.000000 4.097135 5.369777 11.059181 10.472588 3.723865 10.132950 2.439488 1.412077 6.173975 4.971916 2.825870 0.000000 6.164847 5.189008 9.300661 8.398801 2.877440 8.252394 2.575209 1.519691 4.909141 4.251524 3.879693 2.545965 0.000000 7.871962 2.850592 4.183279 4.803457 3.695385 3.781544 4.995006 6.117823 1.419416 2.499042 5.471029 7.389970 6.243265 0.000000 8.034076 3.690213 4.803834 4.178261 2.942059 3.780233 4.330870 5.022642 1.421250 2.585617 5.316819 6.412941 4.678325 2.452636 0.000000 1.823219 4.241708 10.936355 10.794187 3.746192 10.203506 2.425459 2.822012 5.927648 4.447094 1.404016 2.414949 4.341634 6.870832 6.631851 0.000000 2.788893 5.333698 11.657674 11.286097 4.262061 10.823597 2.839171 2.472944 6.653993 5.270324 2.466002 1.413498 3.859771 7.741618 7.132213 1.405978 0.000000 9.942082 5.048883 2.380977 2.381586 5.107008 1.486796 6.529129 7.337675 2.806107 4.316225 7.339452 8.727537 6.980136 2.422352 2.423546 8.720998 9.367746 0.000000 9.272304 4.244313 2.778165 3.654241 4.878246 2.499218 6.247639 7.259968 2.455992 3.808456 6.832237 8.590121 7.172023 1.405999 2.836212 8.233666 9.045317 1.412260 0.000000 9.412508 4.852887 3.649705 2.771171 4.332930 2.494313 5.728313 6.359554 2.457278 3.867062 6.709831 7.761334 5.852325 2.834725 1.407791 8.035349 8.527520 1.411077 2.471033 0.000000 6.133697 3.223905 7.149389 6.568326 1.021459 6.195651 2.074153 2.537345 2.527538 2.060510 3.366488 3.942421 2.384196 3.867109 2.537111 4.499350 4.764447 4.811299 4.842359 3.858013 0.000000 2.924629 2.161829 9.111986 9.255396 2.727811 8.511096 2.179377 3.466098 4.247159 2.749516 1.090655 3.916482 4.752747 4.959373 5.244221 2.184646 3.456726 7.029913 6.354740 6.582026 3.731598 0.000000 4.955903 6.410838 11.783360 11.043461 4.601670 10.802367 3.433388 2.166057 7.018483 5.918863 3.921558 1.095700 2.736174 8.278402 7.104385 3.407522 2.167182 9.444458 9.416444 8.397375 4.638052 5.012173 0.000000 6.667433 5.202906 8.832563 7.763124 2.897161 7.715449 2.927166 2.194748 4.614877 4.164034 4.265684 3.283234 1.109245 6.012735 4.139242 4.873703 4.518504 6.491625 6.836500 5.253162 2.261398 5.029081 3.498725 0.000000 6.670761 5.156721 8.749334 7.910611 2.887001 7.740260 2.921302 2.195615 4.618754 4.143800 4.262108 3.291625 1.108901 5.853526 4.393803 4.876698 4.526417 6.512778 6.703034 5.467956 2.221740 5.019889 3.510776 1.793909 0.000000 6.624334 6.246131 10.266396 9.244589 3.963329 9.186779 3.481730 2.167833 5.998547 5.345761 4.648969 2.629855 1.101911 7.330913 5.690795 4.832692 4.042545 7.968511 8.225781 6.795924 3.478321 5.614010 2.354339 1.774086 1.773829 0.000000 7.449599 2.506952 4.862937 5.785406 3.970032 4.677525 5.090331 6.342177 2.162821 2.648718 5.296959 7.504362 6.694198 1.094074 3.433088 6.661440 7.669760 3.426387 2.182313 3.928244 4.369408 4.620216 8.462425 6.591797 6.328247 7.786507 0.000000 7.798879 4.038918 5.763740 4.818259 2.696966 4.648557 3.929738 4.380775 2.196830 2.840945 5.066359 5.756640 3.880707 3.453494 1.096300 6.272742 6.598282 3.410731 3.931406 2.156471 2.084963 5.195383 6.355688 3.189040 3.750899 4.837005 4.345455 0.000000 2.924895 6.340852 12.749010 12.369360 5.355002 11.916082 3.932114 3.463337 7.742654 6.345637 3.453378 2.188835 4.734332 8.813375 8.218040 2.180307 1.092959 10.460558 10.127602 9.612003 5.838993 4.357423 2.508981 5.414204 5.424596 4.723608 8.703939 7.659516 0.000000 9.951682 4.923366 2.434981 3.977780 5.839772 2.696584 7.168767 8.235838 3.457305 4.688611 7.642081 9.538455 8.201819 2.190005 3.928710 9.036910 9.921269 2.170593 1.092883 3.450209 5.866818 7.069798 10.391585 7.907602 7.696454 9.257772 2.548872 5.023601 10.991393 0.000000 10.180198 5.826109 3.968114 2.421851 5.031402 2.687489 6.364772 6.809271 3.459346 4.772590 7.450455 8.201494 6.097718 3.927105 2.192052 8.719421 9.083595 2.168549 3.449678 1.092923 4.408098 7.425677 8.729866 5.384675 5.740009 6.935901 5.020676 2.507695 10.149068 4.333296 0.000000 C14H11ClN2O3 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 0 0 0 0 0 279.6143999999998 AuxInfo=1/0/N:13,12,14,15,17,19,20,11,8,9,16,18,7,10,1,5,6,2,3,4/E:(3,4)(6,7)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:31ClO1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3s4;s5;s7;;s2s5s9;s7;s8;s8;s9;s9;s1s11;s12s16;s6;s14s18;s15s18;s5;s11;s12;s13;s13;s13;s14;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8344663 0.1074676 0.0961054 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= 10731 NPrTT= 55067 LenC2= 8803 LenP2D= 28305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.46D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 211 211 212 212 212 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1333.58770296528 -1333.62596504076 -0.038262075475 -1331.34499441589 2.280970624867 -1333.81841291633 -2.473418500444 -1333.94688040304 -0.128467486704 -1333.83239468280 0.114485720238 -1334.01364053377 -0.181245850973 -1334.05418062721 -0.040540093440 -1334.07607986636 -0.021899239146 -1334.08050213563 -0.004422269272 -1334.08069407601 -0.000191940376 -1334.08072947258 -0.000035396576 -1334.08073241009 -0.000002937506 -1334.08073888042 -0.000006470337 -1334.08075483432 -0.000015953899 -1334.08075918530 -0.000004350974 -1334.08084095443 -0.000081769131 -1334.08084090662 0.000000047805 -1334.08084041902 0.000000487604 -1334.08084120388 -0.000000784860 -1334.08084135023 -0.000000146353 -1334.08084135323 -0.000000003000 -1334.08084135326 -0.000000000026 -1334.08084135335 -0.000000000091 -1334.08084135334 0.000000000010 -1334.08084135 25 1.328705692154e+03 -6.085553835909e+03 1.945631417937e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035402. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.21D-14 1.04D-09 XBig12= 1.00D+03 1.58D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.21D-14 1.04D-09 XBig12= 6.38D+02 6.54D+00. 93 vectors produced by pass 2 Test12= 1.21D-14 1.04D-09 XBig12= 1.59D+00 1.43D-01. 93 vectors produced by pass 3 Test12= 1.21D-14 1.04D-09 XBig12= 1.56D-03 4.50D-03. 85 vectors produced by pass 4 Test12= 1.21D-14 1.04D-09 XBig12= 2.81D-07 6.26D-05. 21 vectors produced by pass 5 Test12= 1.21D-14 1.04D-09 XBig12= 3.22D-11 7.13D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.04D-09 XBig12= 5.01D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 481 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.319 1.051 201.132 -2.983 -10.251 81.970 599.915 5.469 498.043 -10.362 -51.337 140.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2224.500S 2018-04-22T21:47:29.000+02:00 -100.70525 -18.81378 -18.81352 -18.76641 -14.22424 -14.07253 -10.03726 -9.99503 -9.97995 -9.97542 -9.96685 -9.96054 -9.95879 -9.95534 -9.94965 -9.94356 -9.93021 -9.92795 -9.92779 -9.92426 -9.18427 -7.01008 -6.99632 -6.99589 -1.12305 -0.98068 -0.96798 -0.89423 -0.83734 -0.81637 -0.77642 -0.76304 -0.72698 -0.71509 -0.70776 -0.67185 -0.64111 -0.61290 -0.59896 -0.57119 -0.56137 -0.54417 -0.52309 -0.49944 -0.48446 -0.48186 -0.46829 -0.45324 -0.44170 -0.44055 -0.43633 -0.42275 -0.41814 -0.40951 -0.40195 -0.39516 -0.38934 -0.37885 -0.37357 -0.36929 -0.35276 -0.34746 -0.34112 -0.33414 -0.31149 -0.28345 -0.28105 -0.27640 -0.27258 -0.27115 -0.26935 -0.25143 -0.23435 -0.23360 -0.21735 -0.15503 -0.09798 -0.08451 -0.05635 -0.05268 -0.01894 -0.01197 0.01752 0.04564 0.06429 0.07799 0.08126 0.08483 0.10205 0.11414 0.11987 0.12207 0.12780 0.12920 0.13584 0.13753 0.15041 0.15222 0.15893 0.16670 0.17804 0.18764 0.19585 0.20058 0.20566 0.22035 0.23126 0.24050 0.24909 0.25688 0.26429 0.27443 0.27664 0.28713 0.29310 0.29782 0.30350 0.30454 0.30972 0.31863 0.32175 0.32596 0.32856 0.33657 0.35387 0.35714 0.35766 0.36056 0.36269 0.36659 0.36818 0.37948 0.38365 0.38911 0.39212 0.39753 0.40225 0.41195 0.43197 0.44302 0.45739 0.46652 0.48011 0.48292 0.48689 0.50300 0.51737 0.52544 0.53102 0.53286 0.54159 0.57227 0.57877 0.58104 0.59756 0.60846 0.62324 0.63043 0.64797 0.66100 0.67142 0.67877 0.68443 0.69345 0.70092 0.70753 0.72181 0.75642 0.77580 0.78127 0.79859 0.83348 0.84416 0.85964 0.87673 0.88789 0.89277 0.90795 0.92331 0.93535 0.94375 0.96223 1.00860 1.01219 1.01878 1.02803 1.04493 1.05822 1.06839 1.08905 1.10971 1.15796 1.17192 1.18800 1.20679 1.22774 1.30961 1.33315 1.33975 1.35946 1.38673 1.42321 1.44317 1.53178 1.69898 1.73068 5.87290 5.90679 5.91035 8.82106 22.23110 22.28994 22.46424 22.51373 22.53024 22.54578 22.56405 22.60265 22.61895 22.65119 22.67625 22.68139 22.73454 22.76609 31.32789 31.48187 41.43557 41.53558 41.54135 217.72470 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 27 28 29 30 31 Cl O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.054053 -0.247339 -0.197996 -0.202524 -0.484067 0.027789 0.354430 0.269305 0.266506 0.139650 -0.281432 -0.371492 -0.845323 -0.322612 -0.329955 -0.113082 -0.258801 0.388582 -0.357393 -0.368999 0.342153 0.333700 0.237135 0.228773 0.233345 0.253409 0.287383 0.230442 0.259414 0.292744 0.290308 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 19 20 Cl O O O N N C C C C C C C C C C C C C C -0.054053 -0.247339 -0.197996 -0.202524 -0.141914 0.027789 0.354430 0.269305 0.266506 0.139650 0.052268 -0.134356 -0.129796 -0.035229 -0.099513 -0.113082 0.000612 0.388582 -0.064649 -0.078691 0.00000 1.04108747e+00 1.93437791e+00 2.15612395e-01 3.54318553e+02 1.05133534e+00 2.01132329e+02 -2.98262315e+00 -1.02510098e+01 8.19701304e+01 -7.2177 -3.5150 0.0012 0.0015 0.0018 4.0444 19.2785 27.5112 48.8657 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2453 27.4874 48.8550 64.0171 83.1953 94.8287 110.4278 130.4694 179.0236 183.2827 217.2856 249.7950 262.3845 278.3572 304.7763 325.8717 359.8636 384.0878 408.0256 434.1929 450.2893 461.8199 496.6356 520.4548 572.9745 581.7395 622.6427 629.3508 640.1058 659.6133 683.6488 689.4501 722.0609 756.8927 764.1810 791.9103 809.3095 845.0114 862.3848 878.6295 893.4902 925.1832 943.1490 983.8040 984.8571 1002.7418 1009.2559 1041.9359 1072.0132 1086.8974 1093.6249 1113.0653 1135.9300 1182.0682 1187.8518 1217.4828 1237.1654 1266.8073 1273.9801 1297.9136 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