Gaussian 09 GINC-KIMIK2032 CBGUSER 000288332 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 223.5941999999999 0 1 AuxInfo=1/0/N:8,9,15,13,16,12,11,5,6,10,14,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:27ClON2N2C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;;s3s5;s2s4s5;s5;s6;;s4s10;s10;s10;s1s12;s13;s14s15;s8;s8;s8;s9;s9;s9;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16693.inp" -scrdir="/scratch/" chk=000288332.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 000288332 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 4 4 5 5 5 6 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 15 16 14 3 7 6 7 11 6 7 8 9 17 18 19 20 21 22 11 12 13 23 14 24 15 25 16 16 26 27 1.725 1.3779 1.4291 1.3417 1.3903 1.3016 1.462 1.3799 1.4715 1.4775 1.1008 1.103 1.1008 1.1012 1.1027 1.1012 1.4794 1.4044 1.4076 1.1051 1.3957 1.0945 1.3968 1.0901 1.3968 1.3989 1.0904 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 7 6 6 7 3 3 5 2 2 4 5 5 5 17 17 18 6 6 6 20 20 21 11 11 12 4 4 10 10 10 14 10 10 15 1 1 12 13 13 16 14 14 15 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 6 11 7 8 8 5 9 9 4 5 5 17 18 19 18 19 19 20 21 22 21 22 22 12 13 13 10 23 23 14 24 24 15 25 25 12 16 16 16 26 26 15 27 27 107.8362 108.8427 122.5103 104.7121 126.4966 128.7913 109.8326 123.9587 126.2087 119.4007 108.7764 131.8228 111.4602 111.5638 111.4735 107.2805 107.5396 107.288 111.1114 112.1005 111.0993 107.3612 107.5934 107.3525 121.6994 118.4978 119.8027 119.5108 125.2794 115.2099 118.6962 120.3562 120.9477 120.2764 120.186 119.5376 118.8589 118.9045 122.2366 120.4557 119.8826 119.6617 118.5324 120.6706 120.797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 2 2 11 11 7 7 7 7 8 8 6 6 8 8 6 6 6 7 7 7 3 3 3 5 5 5 12 12 13 13 11 11 13 13 11 11 12 12 10 10 24 24 10 10 25 25 1 1 12 12 13 13 26 26 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 7 7 6 6 7 7 11 11 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 4 5 5 9 2 5 10 23 3 9 3 9 2 4 2 4 17 18 19 17 18 19 20 21 22 20 21 22 4 23 4 23 14 24 14 24 15 25 15 25 1 16 1 16 16 26 16 26 15 27 15 27 14 27 14 27 0.001 -179.9963 -0.0011 -0.0006 -179.9937 -0.0503 179.9558 -179.9979 -0.0065 0.0 179.9928 -179.9861 0.0068 0.0007 179.9951 179.9863 -0.0193 60.2846 -179.8111 -59.8881 -119.6981 0.2062 120.1292 -120.4424 -0.3093 119.8043 59.5657 179.6988 -60.1876 -0.524 179.4838 179.4862 -0.506 -179.9873 0.0219 0.0023 -179.9884 179.9936 -0.0135 0.0036 179.9966 179.9938 -0.0045 -0.0154 179.9862 -0.0075 179.995 179.9995 0.002 -179.9977 0.0016 0.0007 -180.0 0.0054 -179.994 -179.9972 0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6418 LenP2D= 21040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.84D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01038 0.01063 0.01142 0.01325 0.01437 0.01712 0.01715 0.01735 0.01819 0.01873 0.02021 0.02044 0.02060 0.02089 0.02107 0.02114 0.02121 0.02127 0.02139 0.02994 0.07350 0.07442 0.07481 0.07506 0.13038 0.15062 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16022 0.16137 0.16321 0.21770 0.22038 0.23375 0.23541 0.24282 0.25000 0.25000 0.25000 0.25017 0.25386 0.27501 0.30379 0.33110 0.33153 0.33369 0.33439 0.33551 0.33569 0.33593 0.33745 0.34316 0.34767 0.34798 0.34837 0.35053 0.35395 0.36361 0.39967 0.41093 0.41760 0.41944 0.45246 0.45772 0.46114 0.46615 0.49348 0.53568 0.57372 0.66393 RFO step: Lambda=-1.15519232D-05. 1 2 3 0.00176935 0.00000292 0.00000000 0.00000154 0.00000058 0.00000058 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.45506 2.76231 2.70554 2.56926 2.59038 2.49420 2.72506 2.63754 2.83663 2.83925 2.09082 2.08260 2.09085 2.08882 2.08227 2.08887 2.77087 2.69386 2.68889 2.08928 2.64442 2.06577 2.66530 2.07173 2.66993 2.67247 2.06878 2.06684 1.88419 1.83490 2.15275 1.84079 2.22957 2.21283 1.96660 2.08399 2.23259 2.12451 1.89829 2.26038 1.94451 1.92105 1.94487 1.89112 1.86939 1.89084 1.93682 1.92356 1.93670 1.89444 1.87653 1.89432 2.10941 2.08758 2.08620 2.11798 2.12720 2.03800 2.07359 2.07521 2.13439 2.10014 2.08580 2.09725 2.07758 2.06794 2.13766 2.10217 2.09892 2.08209 2.06661 2.10318 2.11339 -0.00013 -3.14122 0.00005 0.00018 -3.14094 -0.00167 3.14032 3.14126 -0.00035 -0.00015 3.14092 3.14154 -0.00058 0.00006 3.14129 3.14155 -0.00040 1.04445 -3.14049 -1.04235 -2.09702 0.00122 2.09936 -2.10325 -0.00418 2.09468 1.03890 3.13797 -1.04635 -0.00012 3.14149 3.14134 -0.00024 3.14138 -0.00019 -0.00008 3.14154 -3.14147 0.00021 -0.00001 -3.14151 -3.14141 0.00008 0.00016 -3.14153 0.00009 -3.14156 -3.14159 -0.00006 3.14150 -0.00017 0.00001 3.14153 -0.00009 3.14157 3.14157 0.00004 -0.00091 0.00073 -0.00134 -0.00029 0.00075 -0.00058 0.00031 -0.00008 -0.00028 -0.00017 0.00002 0.00006 0.00002 0.00001 0.00005 0.00001 0.00021 -0.00021 -0.00011 0.00002 0.00022 0.00002 0.00003 0.00002 0.00004 0.00001 0.00000 0.00001 -0.00004 -0.00016 -0.00042 -0.00028 0.00017 0.00011 0.00000 0.00008 -0.00008 -0.00017 0.00049 -0.00032 0.00008 0.00001 0.00008 -0.00007 -0.00004 -0.00008 0.00003 0.00007 0.00003 -0.00006 -0.00001 -0.00006 0.00002 -0.00010 0.00007 -0.00013 0.00027 -0.00014 0.00000 0.00008 -0.00008 0.00002 0.00004 -0.00006 0.00002 0.00007 -0.00009 -0.00004 -0.00005 0.00009 0.00003 -0.00002 -0.00001 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 0.00000 0.00000 0.00003 0.00000 -0.00004 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00085 0.00358 -0.00327 -0.00028 0.00091 -0.00039 -0.00048 0.00056 -0.00059 0.00004 -0.00032 -0.00009 -0.00031 -0.00024 -0.00015 -0.00024 0.00110 0.00030 -0.00055 -0.00013 -0.00057 -0.00033 -0.00045 -0.00024 -0.00075 -0.00007 -0.00011 -0.00053 -0.00204 0.00070 -0.00030 -0.00067 0.00127 -0.00060 -0.00038 -0.00079 0.00117 -0.00097 0.00238 -0.00141 0.00057 -0.00017 0.00049 -0.00053 0.00016 -0.00056 0.00035 0.00006 0.00031 -0.00044 0.00012 -0.00043 0.00052 -0.00028 -0.00024 -0.00068 0.00084 -0.00016 -0.00081 0.00042 0.00040 0.00055 -0.00004 -0.00051 -0.00052 -0.00086 0.00138 -0.00003 -0.00049 0.00052 -0.00084 0.00038 0.00046 0.00006 0.00001 -0.00001 -0.00010 -0.00003 0.00041 0.00043 0.00006 0.00001 0.00009 0.00002 0.00002 -0.00006 -0.00005 -0.00007 0.00003 0.00001 0.00026 -0.00015 -0.00065 0.00017 -0.00025 -0.00074 0.00044 0.00015 -0.00014 0.00051 0.00023 -0.00007 0.00000 0.00005 0.00005 0.00010 0.00008 0.00003 0.00003 -0.00002 -0.00013 -0.00009 -0.00008 -0.00005 0.00008 0.00004 0.00014 0.00009 0.00006 0.00007 0.00003 0.00004 -0.00010 -0.00006 -0.00005 -0.00001 0.00000 -0.00004 -0.00001 -0.00005 -0.00285 0.00096 -0.00308 -0.00043 0.00166 -0.00090 0.00135 -0.00067 -0.00075 -0.00066 0.00024 0.00029 0.00025 0.00015 0.00028 0.00015 0.00000 -0.00080 -0.00010 0.00015 0.00080 0.00025 0.00030 0.00023 0.00047 0.00004 0.00006 0.00031 0.00105 -0.00161 -0.00207 -0.00125 0.00054 0.00071 0.00089 0.00015 -0.00104 0.00013 0.00091 -0.00105 0.00044 -0.00009 0.00046 -0.00040 -0.00003 -0.00042 -0.00001 0.00036 0.00000 -0.00023 0.00007 -0.00021 -0.00019 -0.00026 0.00045 -0.00045 0.00158 -0.00113 0.00032 0.00043 -0.00075 -0.00023 0.00041 -0.00019 0.00026 0.00067 -0.00093 -0.00020 -0.00020 0.00040 0.00059 -0.00033 -0.00027 -0.00014 -0.00008 0.00000 0.00023 0.00017 0.00042 0.00031 -0.00008 0.00009 -0.00023 -0.00016 -0.00011 -0.00003 0.00013 0.00023 0.00000 0.00010 -0.00018 -0.00046 -0.00076 -0.00003 -0.00031 -0.00060 0.00045 0.00039 0.00037 0.00038 0.00032 0.00029 -0.00016 -0.00032 -0.00019 -0.00035 -0.00008 -0.00004 -0.00005 -0.00001 0.00012 -0.00001 0.00009 -0.00004 -0.00007 0.00000 -0.00011 -0.00004 -0.00009 -0.00005 0.00004 0.00008 0.00008 0.00001 0.00001 -0.00006 0.00004 0.00010 0.00000 0.00006 -0.00371 0.00454 -0.00635 -0.00072 0.00257 -0.00129 0.00087 -0.00010 -0.00134 -0.00062 -0.00009 0.00020 -0.00006 -0.00009 0.00013 -0.00009 0.00109 -0.00049 -0.00064 0.00002 0.00023 -0.00008 -0.00014 -0.00002 -0.00027 -0.00004 -0.00005 -0.00022 -0.00099 -0.00091 -0.00237 -0.00192 0.00181 0.00011 0.00051 -0.00064 0.00013 -0.00084 0.00330 -0.00246 0.00100 -0.00027 0.00095 -0.00093 0.00013 -0.00098 0.00033 0.00042 0.00031 -0.00067 0.00019 -0.00063 0.00033 -0.00054 0.00021 -0.00113 0.00242 -0.00129 -0.00049 0.00085 -0.00036 0.00032 0.00038 -0.00070 -0.00026 -0.00019 0.00045 -0.00024 -0.00069 0.00092 -0.00025 0.00005 0.00020 -0.00008 -0.00007 0.00000 0.00014 0.00014 0.00083 0.00074 -0.00002 0.00010 -0.00014 -0.00014 -0.00009 -0.00009 0.00008 0.00016 0.00003 0.00010 0.00008 -0.00062 -0.00141 0.00014 -0.00056 -0.00135 0.00089 0.00054 0.00023 0.00089 0.00054 0.00023 -0.00016 -0.00027 -0.00013 -0.00025 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00011 0.00001 -0.00008 0.00001 0.00003 0.00003 0.00005 -0.00003 0.00002 0.00007 0.00012 -0.00002 -0.00004 -0.00004 -0.00007 0.00004 0.00006 -0.00001 0.00002 3.45135 2.76684 2.69919 2.56854 2.59296 2.49291 2.72593 2.63744 2.83529 2.83863 2.09074 2.08280 2.09079 2.08873 2.08240 2.08878 2.77197 2.69337 2.68825 2.08930 2.64465 2.06569 2.66516 2.07171 2.66966 2.67244 2.06873 2.06663 1.88320 1.83400 2.15039 1.83887 2.23138 2.21293 1.96712 2.08335 2.23272 2.12367 1.90159 2.25792 1.94552 1.92078 1.94582 1.89019 1.86952 1.88986 1.93715 1.92398 1.93701 1.89377 1.87673 1.89369 2.10974 2.08704 2.08640 2.11685 2.12963 2.03671 2.07310 2.07606 2.13403 2.10047 2.08617 2.09654 2.07732 2.06776 2.13811 2.10193 2.09824 2.08301 2.06636 2.10323 2.11359 -0.00022 -3.14129 0.00005 0.00031 -3.14080 -0.00084 3.14106 3.14123 -0.00025 -0.00029 3.14077 3.14145 -0.00067 0.00013 3.14145 3.14158 -0.00029 1.04452 -3.14111 -1.04376 -2.09689 0.00067 2.09802 -2.10236 -0.00363 2.09491 1.03979 3.13852 -1.04613 -0.00027 3.14122 3.14121 -0.00049 3.14139 -0.00020 -0.00009 3.14150 -3.14148 0.00011 0.00001 3.14159 -3.14140 0.00011 0.00019 -3.14149 0.00007 -3.14154 -3.14151 0.00006 3.14148 -0.00021 -0.00004 3.14146 -0.00005 -3.14155 3.14156 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001341 0.000204 0.006775 0.001769 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.287700e-05 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 1 2 2 3 4 4 5 5 5 6 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 15 16 14 3 7 6 7 11 6 7 8 9 17 18 19 20 21 22 11 12 13 23 14 24 15 25 16 16 26 27 1.8283 1.4617 1.4317 1.3596 1.3708 1.3199 1.442 1.3957 1.5011 1.5025 1.1064 1.1021 1.1064 1.1054 1.1019 1.1054 1.4663 1.4255 1.4229 1.1056 1.3994 1.0932 1.4104 1.0963 1.4129 1.4142 1.0948 1.0937 -DE/DX = -0.0009|-DE/DX = 0.0007|-DE/DX = -0.0013|-DE/DX = -0.0003|-DE/DX = 0.0008|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 3 2 7 6 6 7 3 3 5 2 2 4 5 5 5 17 17 18 6 6 6 20 20 21 11 11 12 4 4 10 10 10 14 10 10 15 1 1 12 13 13 16 14 14 15 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 6 11 7 8 8 5 9 9 4 5 5 17 18 19 18 19 19 20 21 22 21 22 22 12 13 13 10 23 23 14 24 24 15 25 25 12 16 16 16 26 26 15 27 27 107.956 105.1322 123.3437 105.4695 127.7449 126.7856 112.6781 119.4036 127.9183 121.7255 108.7642 129.5103 111.4124 110.0679 111.433 108.3531 107.1084 108.3374 110.9714 110.2119 110.9649 108.5435 107.5174 108.5368 120.8604 119.6094 119.5303 121.3514 121.8798 116.7688 118.8079 118.9008 122.2913 120.3293 119.5074 120.1633 119.0367 118.4844 122.4789 120.4455 120.2594 119.2951 118.4081 120.5033 121.0886 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 7 3 3 2 2 11 11 7 7 7 7 8 8 6 6 8 8 6 6 6 7 7 7 3 3 3 5 5 5 12 12 13 13 11 11 13 13 11 11 12 12 10 10 24 24 10 10 25 25 1 1 12 12 13 13 26 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 7 7 6 6 7 7 11 11 6 6 6 6 7 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.5941999999999 AuxInfo=1/0/N:8,9,15,13,16,12,11,5,6,10,14,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:27ClON2N2C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;;s3s5;s2s4s5;s5;s6;;s4s10;s10;s10;s1s12;s13;s14s15;s8;s8;s8;s9;s9;s9;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.761252 0.000000 8.936398 1.377938 0.000000 5.363783 2.434364 3.575594 0.000000 7.422701 2.283860 2.295353 2.528931 0.000000 8.797349 2.212025 1.341694 3.629909 1.462013 0.000000 6.695339 1.429138 2.268812 1.390284 1.379882 2.250833 0.000000 7.190280 3.725239 3.711586 3.230741 1.471499 2.619529 2.571680 0.000000 10.035944 3.636143 2.489527 5.037454 2.621547 1.477484 3.687159 3.210028 0.000000 3.993458 4.274696 5.618977 2.404108 4.932804 5.951456 3.710210 5.503834 7.397360 0.000000 5.209417 2.795295 4.143370 1.301577 3.685023 4.551733 2.360528 4.524696 6.018416 1.479401 0.000000 2.692167 5.153380 6.402934 2.859198 5.225986 6.464903 4.246909 5.419427 7.825752 1.404403 2.518821 0.000000 4.499197 5.098364 6.476251 3.662214 6.150704 7.016646 4.841758 6.850008 8.489321 1.407613 2.481362 2.432854 0.000000 1.725024 6.504110 7.778947 4.252309 6.608142 7.860288 5.641292 6.712466 9.215030 2.408875 3.781363 1.395696 2.774175 0.000000 3.988186 6.470179 7.846386 4.833732 7.360447 8.321825 6.105642 7.906386 9.784467 2.432099 3.771185 2.809892 1.396828 2.403030 0.000000 2.693710 7.089243 8.433868 5.085393 7.570933 8.706339 6.455602 7.860132 10.122631 2.815574 4.294397 2.445170 2.426688 1.396808 1.398873 0.000000 7.740173 4.318234 4.135846 3.979116 2.135980 2.960696 3.286149 1.100829 3.228268 6.209745 5.246870 6.088089 7.547333 7.346175 8.587047 8.511892 0.000000 6.152346 4.107748 4.422039 2.888568 2.138898 3.519615 2.741811 1.102968 4.285788 4.896840 4.169100 4.585793 6.291443 5.805776 7.221182 7.026730 1.774741 0.000000 7.740045 4.319449 4.135003 3.983139 2.136117 2.958447 3.288463 1.100796 3.223436 6.214960 5.251369 6.090284 7.555309 7.349250 8.595091 8.517788 1.775939 1.774800 0.000000 10.169039 4.247409 3.214851 5.394312 2.952029 2.137178 4.120934 3.215170 1.101167 7.764219 6.444095 8.084669 8.909179 9.453791 10.165634 10.423331 3.362815 4.284400 2.850993 0.000000 10.934171 3.981113 2.643389 5.769146 3.527217 2.150523 4.381323 4.287286 1.102674 8.047154 6.610133 8.613176 9.032185 10.008811 10.373401 10.828031 4.299224 5.345190 4.292441 1.775696 0.000000 10.178129 4.245443 3.211317 5.396391 2.955711 2.137058 4.122261 3.222682 1.101206 7.765455 6.444525 8.090165 8.906994 9.459019 10.164265 10.425328 2.863359 4.292959 3.366085 1.777153 1.775629 0.000000 6.147255 2.530028 3.897725 2.139357 4.078721 4.617822 2.700610 5.167264 6.089487 2.191480 1.105100 3.470222 2.632438 4.600279 4.027662 4.848769 5.862946 4.998599 5.867108 6.603309 6.509584 6.601840 0.000000 2.849184 4.992613 6.109686 2.561445 4.600617 5.952790 3.854515 4.557348 7.221607 2.173494 2.752918 1.094544 3.428083 2.171911 3.904425 3.435847 5.204748 3.633927 5.203214 7.410218 8.094838 7.419238 3.837596 0.000000 5.589294 4.886559 6.241877 3.981206 6.312963 6.973597 4.943984 7.209683 8.448330 2.170911 2.685547 3.422302 1.090129 3.864280 2.154274 3.409999 7.904021 6.797118 7.913531 8.933376 8.867575 8.928149 2.364124 4.331846 0.000000 4.851063 7.213098 8.588828 5.787805 8.296554 9.172321 6.998488 8.922332 10.646149 3.419277 4.638751 3.900296 2.158197 3.393941 1.090406 2.157671 9.602302 8.274203 9.611758 11.058864 11.170943 11.055545 4.698776 4.994830 2.477524 0.000000 2.844856 8.179247 9.523573 6.153948 8.619916 9.780592 7.530905 8.840606 11.187713 3.905606 5.384462 3.429599 3.418148 2.166263 2.169458 1.090067 9.473491 7.961541 9.479488 11.470313 11.907741 11.472536 5.918812 4.331177 4.313581 2.496628 0.000000 1.1127040 0.1831496 0.1575770 -9.96860 -9.96081 -9.94750 -9.93227 -9.93087 -9.92620 -9.92372 -9.92135 -9.92096 -9.90805 -9.90535 -9.19170 -7.01698 -7.00364 -7.00298 -1.06499 -0.88188 -0.83730 -0.80066 -0.78398 -0.74765 -0.70863 -0.68043 -0.67107 -0.65358 -0.61555 -0.56932 -0.54753 -0.54013 -0.50661 -0.47708 -0.47374 -0.43198 -0.43181 -0.42208 -0.41447 -0.40038 -0.39533 -0.38504 -0.38350 -0.37756 -0.37265 -0.35778 -0.34474 -0.34067 -0.33803 -0.33505 -0.32751 -0.30313 -0.27626 -0.25890 -0.25800 -0.24832 -0.22943 -0.22062 -0.21153 -0.11029 -0.05192 -0.03864 -0.00683 0.01913 0.03370 0.05114 0.08102 0.09468 0.09621 0.10275 0.11578 0.12182 0.12620 0.13380 0.14333 0.14495 0.15169 0.15838 0.17065 0.18437 0.18588 0.19697 0.19924 0.19968 0.21238 0.22380 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10.211056 4.297412 3.208060 5.407493 2.986731 2.160553 4.171184 3.299864 1.105354 7.807566 6.504981 8.103121 8.985321 9.470411 10.240282 10.473065 3.447084 4.366397 2.951286 0.000000 10.972502 3.972857 2.555102 5.742525 3.519280 2.148379 4.377586 4.346999 1.101890 8.058223 6.636464 8.607115 9.079157 10.005946 10.424643 10.858351 4.376223 5.383958 4.373829 1.791832 0.000000 10.215088 4.295487 3.205186 5.408609 2.989173 2.160491 4.171665 3.305366 1.105380 7.807965 6.504608 8.105358 8.984552 9.472782 10.240083 10.474275 2.957640 4.371863 3.452980 1.783033 1.791778 0.000000 6.266413 2.545916 4.001394 2.122687 4.060550 4.633277 2.665241 5.121811 6.129458 2.198322 1.105600 3.486145 2.678956 4.629130 4.086352 4.900908 5.830507 4.882450 5.832802 6.644271 6.513811 6.642162 0.000000 2.948935 5.000606 6.169666 2.555333 4.555072 5.905730 3.834526 4.430819 7.198282 2.175637 2.722738 1.093158 3.445036 2.188069 3.930844 3.463550 5.073215 3.463158 5.073548 7.390040 8.047074 7.393535 3.815267 0.000000 5.725806 4.954547 6.398748 4.022818 6.345032 7.040960 4.965931 7.192827 8.540728 2.182475 2.706406 3.452607 1.096312 3.897500 2.178317 3.444893 7.898917 6.702016 7.901457 9.022972 8.926973 9.020941 2.418100 4.346268 0.000000 4.964428 7.307044 8.768264 5.849503 8.337697 9.247604 7.041420 8.890350 10.745607 3.451204 4.673448 3.932561 2.178050 3.421120 1.094751 2.171077 9.575049 8.167078 9.577398 11.152581 11.244145 11.151711 4.775805 5.025593 2.512940 0.000000 2.916738 8.256672 9.672841 6.203894 8.631750 9.812498 7.561107 8.760016 11.239659 3.939205 5.405414 3.449927 3.448093 2.182012 2.189431 1.093726 9.386345 7.823789 9.387912 11.516283 11.938040 11.517719 5.977691 4.362040 4.355928 2.514706 0.000000 1.0615488 0.1812677 0.1551335 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= 179 179 180 180 180 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6409 LenP2D= 20950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.71D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1107.40946266076 -1107.44917582976 -0.039713168999 -1107.59971598228 -0.150540152527 -1107.07766047526 0.522055507025 -1107.60513235957 -0.527471884314 -1107.66800708346 -0.062874723884 -1107.66872568129 -0.000718597836 -1107.66885444011 -0.000128758819 -1107.66886537675 -0.000010936637 -1107.66887573281 -0.000010356061 -1107.66889982315 -0.000024090339 -1107.66889977122 0.000000051927 -1107.66889985012 -0.000000078899 -1107.66890003627 -0.000000186143 -1107.66890004973 -0.000000013466 -1107.66890005014 -0.000000000407 -1107.66890005019 -0.000000000055 -1107.66890005019 0.000000000000 -1107.66890005 18 1.103941935130e+03 -4.722423425500e+03 1.450192208725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.64373993e-02 3.46071867e-01 -2.54220228e-02 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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.016788163 0.043001545 -0.001851279 -0.028776951 0.001490322 -0.000008837 0.048818249 -0.021957209 0.001078246 0.026308034 0.010455234 -0.000572217 0.011936340 -0.013040850 0.000668000 -0.025191168 0.013514357 -0.000645924 -0.026484986 -0.001028615 0.000148935 -0.006736675 0.015153670 -0.000781106 0.013909151 -0.002598823 0.000071877 0.017564043 -0.008431607 0.000411673 -0.022044411 -0.004280947 0.000242370 0.001783583 0.008936361 -0.000433242 0.000435929 -0.007881276 0.000414461 0.014394150 -0.020826290 0.000873547 -0.006236822 -0.009177244 0.000391615 -0.009260880 -0.003572338 0.000153510 0.002764081 0.001744822 -0.002405664 -0.000503171 -0.001344333 0.000066647 0.002772526 0.002028992 0.002190782 0.000124900 0.002625706 0.001803686 -0.001922549 -0.001598668 0.000088051 0.000149576 0.002412980 -0.002091285 0.004337806 0.000971719 -0.000117499 0.000992339 -0.002017189 0.000091064 0.002618280 -0.003511244 0.000158444 -0.002338309 -0.002105160 0.000089562 -0.002624904 0.001036082 -0.000035416 0.048818249 0.011631707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1107.68072681122 -1107.68074540984 -0.000018598624 -1107.68073680377 0.000008606072 -1107.68074841207 -0.000011608296 -1107.68074893639 -0.000000524329 -1107.68074895326 -0.000000016869 -1107.68074895812 -0.000000004860 -1107.68074895852 -0.000000000402 -1107.68074895861 -0.000000000087 -1107.68074895863 -0.000000000013 -1107.68074896 10 1.103274437746e+03 -4.698118287917e+03 1.438474568747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.708250 -18.836821 -14.051820 -14.026439 -9.992767 -9.979425 -9.965532 -9.950877 -9.941270 -9.935603 -9.933122 -9.932479 -9.930793 -9.929484 -9.910202 -9.907107 -9.187219 -7.013012 -6.999275 -6.998881 -1.029369 -0.880977 -0.820292 -0.800272 -0.773609 -0.742167 -0.710018 -0.684401 -0.665973 -0.647834 -0.617931 -0.572123 -0.549886 -0.526348 -0.507504 -0.476134 -0.473425 -0.432813 -0.422325 -0.419646 -0.412307 -0.401671 -0.395398 -0.382461 -0.377289 -0.372781 -0.366743 -0.359702 -0.347144 -0.338494 -0.334259 -0.330863 -0.326134 -0.297936 -0.274665 -0.267809 -0.261369 -0.249728 -0.235101 -0.227961 -0.210935 -0.118964 -0.058825 -0.046092 -0.022262 -0.011405 0.014325 0.033019 0.077328 0.085489 0.094513 0.097281 0.111690 0.116139 0.120365 0.131660 0.137839 0.140403 0.151659 0.154173 0.165060 0.182019 0.186231 0.193580 0.194969 0.195704 0.210439 0.219631 0.229453 0.247309 0.250491 0.253580 0.264905 0.271559 0.281315 0.286757 0.295285 0.315713 0.318542 0.325198 0.328255 0.339751 0.345176 0.356331 0.357544 0.363223 0.367866 0.376591 0.377724 0.379830 0.391515 0.402311 0.403474 0.426777 0.432423 0.441254 0.449192 0.468826 0.469567 0.475270 0.488889 0.498172 0.503724 0.510682 0.545668 0.570847 0.586892 0.588534 0.588798 0.601087 0.617824 0.629847 0.638318 0.655805 0.677752 0.685717 0.720505 0.734584 0.755242 0.758346 0.781358 0.816666 0.835679 0.873993 0.883552 0.911452 0.927072 0.944603 0.955290 0.963659 0.989777 1.016213 1.016988 1.042909 1.088339 1.095064 1.106160 1.129217 1.139224 1.140133 1.150736 1.206260 1.256551 1.259243 1.282553 1.326694 1.391927 1.433637 1.494026 1.718702 5.869720 5.902458 5.905112 8.809219 22.268245 22.354969 22.489118 22.518900 22.538413 22.590326 22.614024 22.624343 22.652341 22.669828 22.730873 22.755910 31.474285 31.530916 41.496378 217.711552 137.016890 29.116070 22.047888 22.045012 15.954525 15.956183 15.954764 15.953460 15.954190 15.955033 15.953505 15.955668 15.954819 15.953389 15.955932 15.956264 21.398160 20.479117 20.497567 20.497670 2.368013 1.992903 1.826653 2.158976 2.265029 1.794333 1.702805 2.015991 1.563736 1.639431 1.635785 1.543912 1.698374 1.829012 1.461626 1.329920 1.390391 1.542123 1.186049 1.506654 1.444522 1.296941 1.610080 1.087946 1.420375 1.019926 1.159284 1.151394 1.394945 1.623822 1.469911 1.644361 2.039562 1.692744 2.374210 1.988057 1.280291 1.784622 1.695729 1.971571 1.479100 1.630623 1.489728 1.832986 2.678128 1.798202 2.877289 1.841280 1.310583 1.701450 1.514660 1.293792 1.264209 1.505548 1.168575 1.200720 1.488140 1.187138 1.043767 1.203636 1.660117 1.308804 1.467574 1.800992 1.321006 0.960215 1.082809 1.348457 1.232506 1.620261 1.311599 1.702983 1.491288 1.375230 1.338191 1.398311 1.372030 2.011756 1.363974 1.341285 1.945185 1.709785 2.065185 1.403107 1.823277 1.897566 1.632233 1.716340 1.530399 1.998789 2.610343 2.206842 1.490394 2.057309 2.340434 1.435603 2.400127 2.601406 1.511550 1.626607 2.751718 2.061957 2.561031 2.479678 2.484662 2.432736 1.948666 1.953310 2.170001 2.800402 2.136018 2.841723 2.682716 2.734241 2.548111 3.187977 2.377456 2.295582 2.583532 2.566994 2.805186 2.486723 2.787419 3.040948 2.831154 2.912572 2.982594 2.845093 2.885456 2.543190 2.899772 2.525621 2.845584 3.142695 2.715254 2.539886 2.874218 3.315579 2.960945 2.865592 2.781802 2.748836 2.810935 2.739838 2.613297 2.774537 4.095948 2.983603 3.913045 5.331358 16.518989 16.515104 16.580853 34.862542 57.409827 57.410620 57.410747 57.405210 57.411804 57.401695 57.394354 57.388062 57.389712 57.399051 57.394005 57.381591 80.065549 80.067797 105.842808 561.928471 1.103274437746D+03 PT855.800S 2018-04-14T15:42:53.000+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 Cl O N N C C C C C C C C C C C C H H H H H H H H H H H -0.014091 -0.208340 -0.038097 -0.055751 0.048063 0.148545 0.096055 -0.784066 -0.759063 0.472330 -0.340695 -0.343561 -0.389428 -0.133751 -0.210967 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6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22402 0.97466 1.01028 1.08833 0.93021 1.80081 1.78425 1.80241 0.22743 0.22876 0.22791 0.89886 0.68762 0.91277 0.92255 0.61578 0.98109 1.13264 0.85895 0.97738 0.90915 0.95637 1.13902 1.24324 0.23458 0.32673 0.45923 1.16042 0.82954 0.94617 0.84835 0.71295 1.07378 0.91588 0.06366 0.20941 0.29673 1.15962 0.83042 0.87848 0.71205 0.94389 1.15825 0.86225 -0.05318 0.28622 0.28892 1.17431 0.81392 0.74884 0.44526 0.89058 0.91540 0.80272 -0.03313 -0.04113 0.23381 1.17442 0.81396 0.77498 0.34554 0.93100 0.85208 0.78302 -0.06019 0.00245 0.22732 1.17444 0.81398 0.78146 0.31902 0.89166 0.78565 0.85833 0.00640 0.03797 0.21022 1.17417 0.81434 0.72299 0.71887 0.95246 0.85943 0.92687 0.24225 0.15621 0.20698 1.17417 0.81436 0.72475 0.70836 0.87029 0.94123 0.93124 0.15419 0.22493 0.20464 1.17438 0.81393 0.75929 0.42673 0.91182 0.91686 0.77429 -0.13853 -0.31115 0.21621 1.17442 0.81405 0.76791 0.56207 0.90961 0.93402 0.72849 -0.00350 0.23422 0.21179 1.17436 0.81395 0.75227 0.56604 0.92240 0.94064 0.75533 0.03456 0.17218 0.20581 1.17439 0.81405 0.75376 0.55488 0.92149 0.93602 0.75144 0.07056 0.15498 0.24471 1.17451 0.81393 0.74958 0.65435 0.93753 0.77225 0.82105 -0.04563 -0.04441 0.25367 1.17441 0.81414 0.75610 0.52572 0.92924 0.92393 0.75315 0.03690 0.06004 0.23964 1.17440 0.81409 0.75683 0.52723 0.94564 0.90181 0.75901 0.14890 -0.02603 0.22577 0.50658 0.26139 0.50636 0.23383 0.50658 0.26140 0.50617 0.25816 0.50564 0.24182 0.50615 0.25796 0.51153 0.23439 0.50620 0.19697 0.51382 0.24641 0.51444 0.24730 0.51082 0.22791 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 Cl O N N C C C C C C C C C C C C H H H H H H H H H H H -0.061574 -0.237282 -0.056908 -0.066925 0.049414 0.155423 0.120873 -0.774578 -0.748147 0.456160 -0.333077 -0.337543 -0.376282 -0.086822 -0.213263 -0.227647 0.232028 0.259809 0.232026 0.235674 0.252540 0.235885 0.254078 0.296839 0.239769 0.238254 0.261274 0.00000 -6.36017536e-02 2.37057140e-01 -1.46388657e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1617 0.6025 -0.0372 0.6250 -86.4480 -100.0220 -103.0780 23.6759 -1.2087 -0.2979 10.0680 -3.5060 -6.5620 23.6759 -1.2087 -0.2979 74.0830 -57.6348 46.6830 7.2540 -4.8485 12.6454 33.0512 -14.0548 15.9282 -2.2017 -6464.9584 -1318.0620 -137.9074 581.8678 -31.6112 310.6278 35.5970 -13.7044 36.4142 -1480.6672 -1264.4665 -252.4866 10.2464 -5.9233 68.7367 0 -1107.680749 7.478E-9 4.748E-4 7.4853379,-2.6066336,-4.8787043,17.6024378,-0.8986294,-0.2214628 C01 [X(C12H11Cl1N2O1)] -0.0636018 0.2370571 -0.0146389 @ 0.000326300 -0.000847730 0.000044311 -0.001479630 0.001122873 -0.000060331 0.000807906 0.000297397 -0.000011016 -0.001337797 0.000125463 -0.000017366 -0.000553763 0.000889677 -0.000040350 0.000242576 -0.000607260 0.000020952 0.001823456 -0.001756705 0.000093875 0.000180182 -0.000471629 0.000018510 -0.000331482 0.000024227 -0.000004714 -0.000436344 0.000222555 -0.000011091 0.001007163 0.000199351 -0.000010006 0.000369445 -0.000353395 0.000020535 0.000204722 0.000099561 -0.000002895 -0.000560256 0.001040952 -0.000049792 -0.000141851 -0.000002583 -0.000003914 0.000089167 -0.000059330 0.000001796 -0.000044456 0.000067119 -0.000013293 -0.000044550 0.000059276 -0.000002444 -0.000050226 0.000068068 0.000020977 0.000041866 -0.000022231 0.000017703 0.000078647 0.000001270 -0.000003427 0.000038013 -0.000014639 -0.000011646 -0.000182562 -0.000067837 0.000005656 -0.000049750 0.000064469 -0.000001055 -0.000041016 -0.000040709 -0.000003444 0.000049537 -0.000045994 0.000000457 -0.000005296 0.000007781 0.000002014 223.5941999999999 AuxInfo=1/0/N:8,9,15,13,16,12,11,5,6,10,14,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:27ClON2N2C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;;s3s5;s2s4s5;s5;s6;;s4s10;s10;s10;s1s12;s13;s14s15;s8;s8;s8;s9;s9;s9;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000288332 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H11ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.5941999999999 0 1 AuxInfo=1/0/N:8,9,15,13,16,12,11,5,6,10,14,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:27ClON2N2C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;;s3s5;s2s4s5;s5;s6;;s4s10;s10;s10;s1s12;s13;s14s15;s8;s8;s8;s9;s9;s9;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17127.inp" -scrdir="/scratch/" chk=000288332-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 000288332 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 (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| 0.001823 0.000474 0.023506 0.009420 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.019567e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1048.6885260723 190 440 190 61 61 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 27 27 27 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 0 223.5941999999999 AuxInfo=1/0/N:8,9,15,13,16,12,11,5,6,10,14,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:27ClON2N2C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;;s3s5;s2s4s5;s5;s6;;s4s10;s10;s10;s1s12;s13;s14s15;s8;s8;s8;s9;s9;s9;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.888338 0.000000 9.108837 1.461750 0.000000 5.469762 2.448023 3.648585 0.000000 7.460777 2.298572 2.332338 2.502302 0.000000 8.839925 2.241161 1.359593 3.609038 1.442041 0.000000 6.779709 1.431709 2.340271 1.370772 1.395727 2.258586 0.000000 7.109574 3.759418 3.779495 3.170017 1.501082 2.642510 2.590461 0.000000 10.087078 3.680070 2.472186 5.045522 2.645718 1.502467 3.727975 3.284245 0.000000 4.117281 4.317713 5.737136 2.430201 4.932499 5.968932 3.713662 5.442986 7.440193 0.000000 5.302460 2.851446 4.275200 1.319874 3.695345 4.586346 2.368549 4.488101 6.078519 1.466283 0.000000 2.790105 5.198888 6.510459 2.885832 5.212701 6.461454 4.254440 5.323359 7.844778 1.425530 2.515249 0.000000 4.629495 5.167061 6.628050 3.707636 6.176451 7.070158 4.865810 6.815389 8.567667 1.422899 2.497261 2.460953 0.000000 1.828337 6.556206 7.894047 4.282934 6.596405 7.859692 5.652626 6.609650 9.234629 2.431641 3.782633 1.399364 2.801196 0.000000 4.107973 6.549242 8.006695 4.886244 7.387822 8.376711 6.137645 7.860450 9.863195 2.457793 3.793183 2.837828 1.410418 2.428450 0.000000 2.793378 7.162949 8.580246 5.133741 7.583843 8.739026 6.483865 7.786497 10.176830 2.845560 4.311723 2.465318 2.451674 1.412867 1.414212 0.000000 7.635496 4.363867 4.204862 3.928623 2.165655 2.992100 3.313479 1.106416 3.308736 6.154394 5.220311 5.988967 7.520082 7.235917 8.544323 8.434577 0.000000 6.037648 4.092390 4.463633 2.777409 2.145478 3.515830 2.716288 1.102065 4.347042 4.769570 4.060568 4.432633 6.183446 5.650889 7.104623 6.892516 1.790691 0.000000 7.635838 4.364523 4.204832 3.929882 2.165920 2.991718 3.314426 1.106428 3.307925 6.156155 5.222195 5.990017 7.522304 7.237009 8.546431 8.436202 1.780054 1.790525 0.000000 10.211056 4.297412 3.208060 5.407493 2.986732 2.160553 4.171184 3.299863 1.105354 7.807566 6.504981 8.103122 8.985321 9.470412 10.240281 10.473065 3.447084 4.366397 2.951286 0.000000 10.972503 3.972858 2.555102 5.742526 3.519280 2.148380 4.377587 4.346999 1.101890 8.058223 6.636464 8.607115 9.079156 10.005946 10.424643 10.858351 4.376223 5.383959 4.373830 1.791833 0.000000 10.215089 4.295487 3.205186 5.408609 2.989173 2.160491 4.171666 3.305365 1.105380 7.807964 6.504607 8.105358 8.984551 9.472783 10.240083 10.474274 2.957640 4.371863 3.452980 1.783032 1.791779 0.000000 6.266414 2.545916 4.001394 2.122687 4.060550 4.633277 2.665240 5.121811 6.129458 2.198321 1.105601 3.486146 2.678956 4.629130 4.086351 4.900908 5.830507 4.882450 5.832802 6.644271 6.513811 6.642161 0.000000 2.948936 5.000606 6.169666 2.555333 4.555071 5.905730 3.834526 4.430819 7.198282 2.175637 2.722738 1.093159 3.445036 2.188070 3.930843 3.463550 5.073214 3.463157 5.073548 7.390040 8.047074 7.393534 3.815267 0.000000 5.725806 4.954546 6.398748 4.022818 6.345031 7.040960 4.965931 7.192827 8.540728 2.182474 2.706407 3.452607 1.096312 3.897499 2.178316 3.444893 7.898916 6.702016 7.901457 9.022972 8.926973 9.020941 2.418100 4.346267 0.000000 4.964429 7.307044 8.768264 5.849503 8.337697 9.247604 7.041420 8.890351 10.745607 3.451204 4.673448 3.932561 2.178051 3.421120 1.094751 2.171078 9.575049 8.167078 9.577398 11.152581 11.244145 11.151710 4.775805 5.025594 2.512940 0.000000 2.916738 8.256672 9.672842 6.203894 8.631750 9.812498 7.561107 8.760016 11.239659 3.939205 5.405414 3.449927 3.448094 2.182011 2.189432 1.093727 9.386345 7.823789 9.387912 11.516283 11.938040 11.517719 5.977691 4.362040 4.355927 2.514707 0.000000 C12H11ClN2O 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 0 223.5941999999999 AuxInfo=1/0/N:8,9,15,13,16,12,11,5,6,10,14,7,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:27ClON2N2C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;;;s3s5;s2s4s5;s5;s6;;s4s10;s10;s10;s1s12;s13;s14s15;s8;s8;s8;s9;s9;s9;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0615488 0.1812677 0.1551335 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= 7503 NPrTT= 38043 LenC2= 6409 LenP2D= 20950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.71D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1107.44374884651 -1107.47788577988 -0.034136933362 -1107.61038698819 -0.132501208311 -1107.13547587733 0.474911110858 -1107.62425640704 -0.488780529708 -1107.67842847858 -0.054172071543 -1107.68034572636 -0.001917247783 -1107.68063744652 -0.000291720161 -1107.68066740106 -0.000029954540 -1107.68067603637 -0.000008635310 -1107.68073540976 -0.000059373384 -1107.68073512279 0.000000286964 -1107.68073558045 -0.000000457654 -1107.68073568297 -0.000000102524 -1107.68073571397 -0.000000030996 -1107.68073571502 -0.000000001056 -1107.68073571520 -0.000000000174 -1107.68073571524 -0.000000000038 -1107.68073571524 0.000000000000 -1107.68073572 19 1.103274380231e+03 -4.698118073992e+03 1.438474431973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121615. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.37D-15 1.19D-09 XBig12= 1.32D+03 3.34D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.37D-15 1.19D-09 XBig12= 3.82D+02 5.09D+00. 81 vectors produced by pass 2 Test12= 9.37D-15 1.19D-09 XBig12= 1.62D+00 1.84D-01. 81 vectors produced by pass 3 Test12= 9.37D-15 1.19D-09 XBig12= 1.18D-03 3.62D-03. 68 vectors produced by pass 4 Test12= 9.37D-15 1.19D-09 XBig12= 1.51D-07 3.72D-05. 14 vectors produced by pass 5 Test12= 9.37D-15 1.19D-09 XBig12= 1.30D-11 3.52D-07. 2 vectors produced by pass 6 Test12= 9.37D-15 1.19D-09 XBig12= 1.61D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 408 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.841 -22.655 172.070 0.010 -0.008 69.121 663.467 -65.078 370.858 0.078 -0.012 105.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1275.100S 2018-04-14T15:48:20.000+02:00 -100.70827 -18.83682 -14.05181 -14.02643 -9.99276 -9.97943 -9.96553 -9.95088 -9.94127 -9.93561 -9.93312 -9.93248 -9.93079 -9.92949 -9.91020 -9.90710 -9.18724 -7.01303 -6.99930 -6.99890 -1.02936 -0.88097 -0.82030 -0.80027 -0.77361 -0.74217 -0.71002 -0.68440 -0.66597 -0.64783 -0.61793 -0.57212 -0.54989 -0.52635 -0.50751 -0.47614 -0.47342 -0.43281 -0.42232 -0.41965 -0.41231 -0.40167 -0.39540 -0.38246 -0.37728 -0.37278 -0.36674 -0.35970 -0.34714 -0.33849 -0.33426 -0.33087 -0.32613 -0.29794 -0.27466 -0.26781 -0.26137 -0.24973 -0.23510 -0.22796 -0.21093 -0.11896 -0.05882 -0.04609 -0.02227 -0.01140 0.01433 0.03302 0.07732 0.08549 0.09451 0.09728 0.11169 0.11614 0.12037 0.13166 0.13784 0.14040 0.15165 0.15418 0.16506 0.18202 0.18624 0.19358 0.19497 0.19570 0.21045 0.21963 0.22946 0.24731 0.25054 0.25359 0.26492 0.27158 0.28134 0.28677 0.29529 0.31571 0.31856 0.32518 0.32826 0.33975 0.34517 0.35631 0.35755 0.36322 0.36789 0.37659 0.37773 0.37983 0.39151 0.40229 0.40350 0.42679 0.43243 0.44131 0.44918 0.46883 0.46956 0.47525 0.48888 0.49816 0.50372 0.51067 0.54569 0.57083 0.58689 0.58855 0.58879 0.60109 0.61783 0.62985 0.63831 0.65580 0.67776 0.68569 0.72052 0.73460 0.75526 0.75832 0.78132 0.81666 0.83568 0.87398 0.88354 0.91145 0.92707 0.94458 0.95531 0.96367 0.98977 1.01621 1.01699 1.04290 1.08834 1.09506 1.10619 1.12919 1.13924 1.14014 1.15074 1.20627 1.25654 1.25923 1.28256 1.32670 1.39191 1.43363 1.49403 1.71870 5.86974 5.90248 5.90511 8.80919 22.26824 22.35497 22.48912 22.51890 22.53841 22.59033 22.61403 22.62434 22.65234 22.66982 22.73087 22.75591 31.47429 31.53093 41.49638 217.71153 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 Cl O N N C C C C C C C C C C C C H H H H H H H H H H H -0.061614 -0.237262 -0.056928 -0.066952 0.049357 0.155391 0.121006 -0.774495 -0.748143 0.456190 -0.333072 -0.337623 -0.376225 -0.086865 -0.213279 -0.227604 0.232009 0.259789 0.232009 0.235675 0.252548 0.235889 0.254081 0.296814 0.239772 0.238256 0.261275 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O N N C C C C C C C C C C C C -0.061614 -0.237262 -0.056928 -0.066952 0.049357 0.155391 0.121006 -0.050688 -0.024031 0.456190 -0.078991 -0.040809 -0.136452 -0.086865 0.024977 0.033672 0.00000 8.16078740e-02 2.31724908e-01 3.22082132e-03 3.36840728e+02 -2.26549576e+01 1.72070019e+02 1.03874197e-02 -7.68523931e-03 6.91208981e+01 -1.9931 0.0009 0.0021 0.0027 5.7677 10.8760 28.6964 48.2246 50.8428 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 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 28.6774 48.2242 50.8396 101.1556 112.5838 124.5027 132.4284 175.8014 206.7585 217.5694 249.6420 268.6201 282.0429 294.1541 376.3963 380.4537 410.5807 441.1882 516.4825 545.7479 558.9427 616.5328 620.6181 668.1760 681.4948 697.7136 700.2486 761.8272 791.5199 829.6719 893.4499 905.5857 917.9054 920.5545 974.0695 982.5888 988.2170 993.4548 1031.5901 1040.9279 1054.4381 1065.5912 1086.3456 1124.0070 1176.7428 1214.7131 1259.1090 1276.1256 1351.1560 1383.0639 1394.3876 1399.1806 1408.4118 1427.0044 1446.2735 1461.1800 1463.1067 1471.2667 1475.2031 1477.3650 1558.2101 1582.3373 1594.7311 1623.4175 2977.6412 2987.7547 3021.6215 3051.3890 3068.2038 3100.7618 3109.0692 3133.1931 3155.6610 3175.6619 3177.8612 5.1443 6.0634 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