Gaussian 09 GINC-KIMIK2077 CBGUSER 000276062 EM64L-G09RevD.01 19-Mar-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 181.53939999999994 0 1 AuxInfo=1/0/N:10,8,12,11,9,1,3,6,7,4,5,2/CRV:3.3,4.3,5.3,8.2,9.2,12.1/rA:20ClO1NNNN2N2CC3CC3C3HHHHHHHH/rB:;;;;;s5;s3;s2s3s4;s1s8;s4s5s6;s6s7;s8;s8;s3;s10;s10;s4;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32335.inp" -scrdir="/scratch/" chk=000276062.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 2 2 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 10 10 12 10 9 8 9 15 9 11 18 7 11 19 11 12 12 10 13 14 16 17 20 1.7896 1.2246 1.4835 1.4075 1.0227 1.422 1.4095 1.0248 1.3625 1.4132 1.0226 1.3685 1.4033 1.3647 1.5261 1.1168 1.1211 1.1086 1.1074 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 9 11 7 7 11 11 5 3 3 3 10 10 13 2 2 3 1 1 1 8 8 16 4 4 5 6 6 7 3 3 3 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 9 15 15 11 18 18 11 19 19 12 12 10 13 14 13 14 14 3 4 4 8 16 17 16 17 17 5 6 6 7 20 20 117.1474 114.6327 119.9931 120.9381 122.95 115.3864 108.7985 122.926 128.2669 103.8336 105.4625 112.7401 107.1563 109.1935 110.9708 109.5758 107.0134 123.5987 121.1095 115.2249 109.1011 107.828 107.9503 112.3233 111.5765 107.9008 125.6283 125.1017 109.2563 112.6489 122.5399 124.8112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 15 15 15 8 8 15 15 11 11 18 18 9 9 18 18 11 19 7 7 19 19 12 12 11 11 5 5 3 3 3 13 13 13 14 14 14 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 7 7 11 11 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 10 13 14 10 13 14 2 4 2 4 2 3 2 3 5 6 5 6 12 12 4 6 4 6 4 5 7 20 6 20 1 16 17 1 16 17 1 16 17 84.9147 -152.7061 -37.1299 -63.6407 58.7385 174.3147 13.9435 -169.0066 160.7463 -22.2038 5.1128 -172.0173 174.8989 -2.2312 -6.3711 175.1182 -176.891 4.5983 0.0959 179.1078 -178.709 0.0004 2.3474 -178.9432 178.6246 -0.0932 0.1604 -179.8839 -0.1619 179.8836 61.2727 -58.2285 -179.5397 -58.9375 -178.4387 60.2502 -176.8985 63.6002 -57.7109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3839 LenP2D= 13047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00408 0.00623 0.01186 0.01357 0.01484 0.01565 0.01643 0.01729 0.01904 0.04134 0.04174 0.05262 0.05452 0.05524 0.05885 0.06528 0.09364 0.12820 0.15475 0.15651 0.15827 0.16040 0.16096 0.16203 0.20796 0.21764 0.22134 0.22432 0.23598 0.24538 0.24902 0.27362 0.30002 0.31782 0.32260 0.32680 0.32846 0.32924 0.33775 0.34340 0.35869 0.40151 0.40753 0.43511 0.43864 0.43950 0.44230 0.44593 0.47361 0.49950 0.53576 0.58651 0.84867 RFO step: Lambda=-7.67354062D-07. 1 2 0.00104687 0.00000064 0.00000082 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.59482 2.40827 2.76929 2.61700 1.93189 2.65457 2.63607 1.93125 2.65227 2.59594 1.93066 2.56379 2.63291 2.57404 2.88793 2.09053 2.09022 2.07724 2.07818 2.05249 2.11645 2.04309 2.12204 2.14983 2.13403 1.99932 1.92011 2.15573 2.20734 1.79029 1.77168 1.96390 1.92712 1.86450 1.91629 1.90390 1.88576 2.15497 2.12433 2.00388 1.91508 1.83655 1.83627 1.96682 1.95513 1.94529 2.19293 2.16197 1.92829 2.01440 2.14865 2.12013 2.07203 -2.06331 -0.01687 -1.00964 1.13820 -3.09855 0.01410 -3.12859 3.09305 -0.04964 -0.00515 3.13753 3.13417 -0.00634 0.00423 -3.13633 -3.13525 0.00738 -0.00228 3.13979 -3.13895 0.00172 0.00215 -3.14037 3.14036 -0.00033 -0.00125 -3.14085 0.00220 -3.14135 1.07959 -0.96059 3.11231 -1.07431 -3.11449 0.95841 -3.13771 1.10530 -1.10499 0.00002 -0.00015 0.00000 -0.00004 -0.00002 0.00016 0.00022 -0.00001 0.00007 0.00003 0.00001 0.00018 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00001 0.00022 -0.00009 -0.00014 -0.00005 0.00006 -0.00002 0.00014 0.00016 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00010 0.00013 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00017 -0.00008 -0.00009 -0.00016 0.00006 0.00009 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00002 0.00004 0.00013 0.00006 -0.00007 -0.00008 0.00001 -0.00001 -0.00002 0.00000 0.00010 -0.00003 -0.00014 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00017 -0.00009 -0.00007 0.00005 0.00001 0.00023 0.00011 0.00001 0.00002 -0.00001 -0.00001 0.00015 -0.00002 0.00003 0.00011 -0.00002 0.00002 -0.00007 0.00001 0.00001 0.00005 0.00021 -0.00022 0.00036 -0.00013 -0.00023 -0.00005 -0.00004 0.00009 0.00020 0.00021 -0.00001 0.00003 0.00004 -0.00017 0.00009 0.00003 -0.00005 0.00017 -0.00012 -0.00013 0.00015 0.00001 0.00001 -0.00005 0.00002 0.00029 -0.00019 -0.00011 -0.00025 0.00013 0.00011 -0.00091 -0.00112 -0.00104 -0.00184 -0.00205 -0.00197 0.00036 0.00017 0.00134 0.00115 -0.00028 -0.00009 0.00175 0.00194 0.00192 0.00165 0.00003 -0.00023 0.00158 0.00191 -0.00107 -0.00083 -0.00142 -0.00119 -0.00007 -0.00030 0.00143 -0.00052 -0.00188 0.00004 0.00115 0.00105 0.00106 0.00125 0.00115 0.00115 0.00126 0.00115 0.00116 -0.00012 -0.00008 0.00004 -0.00007 -0.00007 -0.00001 0.00015 -0.00002 0.00001 0.00006 0.00002 0.00005 0.00001 -0.00002 -0.00009 0.00003 0.00004 0.00006 -0.00002 0.00000 0.00004 -0.00036 0.00025 0.00005 0.00007 -0.00012 -0.00002 0.00017 -0.00015 0.00010 0.00009 0.00008 -0.00010 -0.00010 0.00005 0.00003 0.00004 -0.00007 0.00002 0.00005 0.00008 -0.00001 -0.00010 0.00014 0.00002 -0.00015 0.00008 0.00000 -0.00008 -0.00010 -0.00001 0.00011 -0.00041 -0.00037 -0.00043 0.00073 0.00077 0.00071 -0.00028 -0.00006 -0.00150 -0.00127 0.00014 -0.00008 -0.00205 -0.00227 -0.00093 -0.00047 0.00110 0.00157 0.00031 -0.00073 0.00001 -0.00040 0.00108 0.00068 -0.00011 0.00029 -0.00010 -0.00021 -0.00013 -0.00002 -0.00014 -0.00026 -0.00020 -0.00010 -0.00022 -0.00016 -0.00019 -0.00032 -0.00025 0.00005 -0.00017 -0.00003 -0.00002 -0.00006 0.00022 0.00027 -0.00001 0.00003 0.00005 0.00000 0.00020 -0.00001 0.00001 0.00001 0.00001 0.00006 -0.00001 -0.00001 0.00002 0.00009 -0.00014 0.00004 0.00041 -0.00006 -0.00036 -0.00006 0.00012 -0.00006 0.00030 0.00030 0.00007 -0.00007 -0.00006 -0.00013 0.00012 0.00007 -0.00013 0.00019 -0.00007 -0.00005 0.00014 -0.00008 0.00015 -0.00003 -0.00012 0.00038 -0.00019 -0.00019 -0.00035 0.00012 0.00022 -0.00132 -0.00149 -0.00147 -0.00111 -0.00127 -0.00126 0.00008 0.00011 -0.00015 -0.00012 -0.00014 -0.00017 -0.00030 -0.00033 0.00099 0.00118 0.00113 0.00133 0.00189 0.00119 -0.00106 -0.00123 -0.00034 -0.00051 -0.00018 -0.00001 0.00134 -0.00073 -0.00201 0.00002 0.00102 0.00079 0.00086 0.00115 0.00092 0.00100 0.00107 0.00084 0.00091 3.59487 2.40810 2.76927 2.61698 1.93183 2.65479 2.63633 1.93124 2.65230 2.59599 1.93067 2.56399 2.63290 2.57404 2.88794 2.09054 2.09028 2.07723 2.07817 2.05251 2.11654 2.04295 2.12208 2.15024 2.13398 1.99897 1.92005 2.15586 2.20728 1.79059 1.77198 1.96398 1.92705 1.86443 1.91616 1.90402 1.88583 2.15485 2.12452 2.00381 1.91502 1.83669 1.83618 1.96697 1.95509 1.94516 2.19330 2.16178 1.92810 2.01405 2.14878 2.12035 2.07071 -2.06479 -0.01834 -1.01075 1.13693 -3.09981 0.01418 -3.12848 3.09290 -0.04976 -0.00528 3.13735 3.13387 -0.00668 0.00521 -3.13515 -3.13412 0.00871 -0.00039 3.14098 -3.14001 0.00049 0.00181 -3.14088 3.14018 -0.00034 0.00009 -3.14158 0.00019 -3.14133 1.08061 -0.95980 3.11317 -1.07316 -3.11356 0.95941 -3.13664 1.10613 -1.10408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000070 0.003400 0.001047 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.633583e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 10 10 12 10 9 8 9 15 9 11 18 7 11 19 11 12 12 10 13 14 16 17 20 1.9023 1.2744 1.4654 1.3849 1.0223 1.4047 1.3949 1.022 1.4035 1.3737 1.0217 1.3567 1.3933 1.3621 1.5282 1.1063 1.1061 1.0992 1.0997 1.0861 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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|-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 8 8 9 9 9 11 7 7 11 11 5 3 3 3 10 10 13 2 2 3 1 1 1 8 8 16 4 4 5 6 6 7 3 3 3 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 9 15 15 11 18 18 11 19 19 12 12 10 13 14 13 14 14 3 4 4 8 16 17 16 17 17 5 6 6 7 20 20 121.2638 117.0603 121.5841 123.176 122.2711 114.5528 110.0143 123.5144 126.4713 102.5762 101.51 112.5234 110.4159 106.8278 109.7954 109.0854 108.0461 123.4709 121.7151 114.8139 109.7258 105.2266 105.2104 112.6904 112.0205 111.4568 125.6455 123.8717 110.4828 115.4166 123.1088 121.4745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0002|-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 = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 9 9 9 15 15 15 8 8 15 15 11 11 18 18 9 9 18 18 11 19 7 7 19 19 12 12 11 11 5 5 3 3 3 13 13 13 14 14 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 7 7 11 11 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 13 14 10 13 14 2 4 2 4 2 3 2 3 5 6 5 6 12 12 4 6 4 6 4 5 7 20 6 20 1 16 17 1 16 17 1 16 118.7187 -118.2187 -0.9665 -57.8483 65.2142 -177.5336 0.8079 -179.2551 177.219 -2.8441 -0.2948 179.767 179.5747 -0.3635 0.2421 -179.6985 -179.6366 0.4228 -0.1306 179.8967 -179.8488 0.0985 0.1229 -179.9298 179.9295 -0.019 -0.0717 -179.9575 0.1259 -179.9863 61.8559 -55.0377 178.3221 -61.5533 -178.4469 54.9129 -179.7775 63.3289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53939999999994 AuxInfo=1/0/N:10,8,12,11,9,1,3,6,7,4,5,2/CRV:3.3,4.3,5.3,8.2,9.2,12.1/rA:20ClO1NNNN2N2CC3CC3C3HHHHHHHH/rB:;;;;;s5;s3;s2s3s4;s1s8;s4s5s6;s6s7;s8;s8;s3;s10;s10;s4;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.731572 0.000000 3.117383 2.321250 0.000000 4.867538 2.306730 2.389331 0.000000 6.791738 2.658811 4.364647 2.510872 0.000000 7.161939 4.153553 4.846924 2.465307 2.268422 0.000000 8.058428 4.010034 5.675073 3.616241 1.362472 2.303609 0.000000 2.705435 2.792555 1.483546 3.737609 5.311786 6.175885 6.670826 0.000000 4.109507 1.224585 1.407487 1.421970 2.967523 3.745972 4.295229 2.467271 0.000000 1.789648 3.474830 2.506051 4.412220 5.878293 6.776747 7.209468 1.526116 3.257609 0.000000 6.141812 2.785742 3.697881 1.409462 1.413235 1.368516 2.257101 4.927535 2.463607 5.550360 0.000000 8.225218 4.681072 5.877367 3.556788 2.170311 1.403286 1.364721 7.079332 4.613788 7.645127 2.181835 0.000000 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124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74381 1.22407 0.97356 1.01250 1.08008 0.92283 1.80029 1.79420 1.79420 0.22771 0.22795 0.22802 0.89004 0.81543 0.81461 0.91230 0.77325 0.78098 1.13239 0.85932 0.96481 0.84013 1.27671 1.05890 1.09403 0.43273 0.24756 0.37219 1.15920 0.83115 0.82555 0.72433 0.93360 1.03373 1.12822 0.10529 0.25380 0.38113 1.15909 0.83124 0.82132 0.71900 0.94992 1.02817 1.15337 0.14113 0.22410 0.40228 1.15927 0.83102 0.84632 0.71306 0.93948 1.02250 1.11374 0.11823 0.26376 0.38897 1.15984 0.83031 0.89084 0.75641 0.88270 1.07989 0.93689 -0.02920 0.33469 0.32061 1.16000 0.83014 0.90624 0.79731 0.85050 1.06642 0.92442 0.01184 0.21906 0.25678 1.17433 0.81430 0.73100 0.62243 0.84150 0.88859 0.89670 0.10127 0.18930 0.11038 1.17445 0.81440 0.79280 0.12571 0.86100 0.84689 0.80205 0.05783 0.06885 0.14000 1.17436 0.81415 0.73399 0.75094 0.93729 0.86223 0.83457 0.25068 0.11145 0.12224 1.17435 0.81445 0.77653 0.20183 0.85294 0.82902 0.86226 -0.08188 0.13411 0.18203 1.17443 0.81426 0.78467 0.46227 0.93028 0.81132 0.83001 0.13487 0.14380 0.21225 0.50666 0.23908 0.49886 0.23788 0.49215 0.20621 0.50561 0.20498 0.50690 0.21967 0.48436 0.17910 0.47021 0.14308 0.51173 0.22175 4.5048 0.6218 0.7552 4.6098 -81.9518 -75.7346 -80.4956 -2.6265 5.6785 0.1635 -2.5578 3.6594 -1.1016 -2.6265 5.6785 0.1635 -93.3063 -19.6820 29.6020 -8.6700 -8.4433 31.2314 -35.4984 -8.8631 7.3339 -5.4062 -4096.8619 -324.4482 -359.6481 -117.1754 272.9319 76.3249 48.3093 71.9945 50.6109 -747.2335 -756.3363 -117.7994 13.7670 1.6151 26.7938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53939999999994 AuxInfo=1/0/N:10,8,12,11,9,1,3,6,7,4,5,2/CRV:3.3,4.3,5.3,8.2,9.2,12.1/rA:20ClO1NNNN2N2CC3CC3C3HHHHHHHH/rB:;;;;;s5;s3;s2s3s4;s1s8;s4s5s6;s6s7;s8;s8;s3;s10;s10;s4;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.288558 0.000000 3.195943 2.342781 0.000000 5.219791 2.340853 2.350307 0.000000 7.362910 2.710230 4.336654 2.463011 0.000000 7.480300 4.195809 4.776670 2.428177 2.243217 0.000000 8.674827 4.096825 5.690834 3.623106 1.403521 2.329306 0.000000 2.813653 2.854592 1.465448 3.724078 5.360528 6.142026 6.759734 0.000000 4.498766 1.274402 1.384857 1.404738 2.964793 3.718223 4.337930 2.484317 0.000000 1.902297 3.951093 2.489732 4.663314 6.365374 7.030267 7.737686 1.528226 3.559558 0.000000 6.574060 2.839252 3.665637 1.394948 1.373710 1.356697 2.275237 4.938522 2.462465 5.894712 0.000000 8.652036 4.714330 5.811158 3.504584 2.142006 1.393277 1.362122 7.068354 4.584441 7.997988 2.145928 0.000000 2.998492 3.591886 2.121881 4.346468 6.043369 6.741623 7.428663 1.106260 3.200311 2.168958 5.582612 7.702106 0.000000 3.801772 2.340083 2.075931 3.900411 5.033696 6.206212 6.429801 1.106097 2.507559 2.159710 4.901900 6.945120 1.790357 0.000000 2.824849 3.258653 1.022311 2.542693 4.859350 4.835040 6.129586 2.134420 2.108542 2.789920 3.937363 6.027175 2.545220 2.990234 0.000000 2.434218 3.858611 2.757860 4.544136 6.077904 6.766206 7.396411 2.199955 3.537302 1.099228 5.660241 7.671274 3.104334 2.554155 3.086818 0.000000 2.434309 4.667707 3.448230 5.668502 7.224626 8.048303 8.609273 2.192061 4.471387 1.099724 6.865542 8.963194 2.502600 2.544597 3.802743 1.817165 0.000000 5.001519 3.265220 2.561896 1.021972 3.324290 2.583269 4.307705 4.026508 2.133243 4.832147 2.043299 3.886208 4.548382 4.448608 2.327662 4.765115 5.888480 0.000000 7.202452 2.123438 4.172160 2.811308 1.021663 3.226338 2.144095 4.955268 2.803278 5.981981 2.144616 3.129852 5.652235 4.443882 4.877079 5.711637 6.737270 3.798559 0.000000 9.615409 5.799130 6.843692 4.509861 3.190354 2.184972 2.140082 8.130549 5.649620 9.037593 3.193394 1.086131 8.750872 8.029025 6.994184 8.689205 10.018505 4.768037 4.143630 0.000000 2.6317114 0.2810366 0.2600760 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3807 LenP2D= 12912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1003.41601595585 -1003.30397687131 0.112039084539 -1003.56544312497 -0.261466253662 -1003.57749857635 -0.012055451377 -1003.61100611479 -0.033507538436 -1003.61480618086 -0.003800066071 -1003.61530683686 -0.000500656002 -1003.61535166136 -0.000044824498 -1003.61536032807 -0.000008666716 -1003.61533777237 0.000022555699 -1003.61533783638 -0.000000064012 -1003.61533789647 -0.000000060085 -1003.61533798927 -0.000000092803 -1003.61533800448 -0.000000015213 -1003.61533800510 -0.000000000611 -1003.61533800517 -0.000000000071 -1003.61533800516 0.000000000008 -1003.61533801 17 1.000067705132e+03 -3.883606369149e+03 1.119361729420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77231732e+00 2.44647334e-01 2.97136166e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 0.016170182 0.022056730 -0.028298912 -0.011087987 -0.055933200 0.025308847 -0.003876826 -0.013661962 -0.002051202 -0.004322958 -0.003083106 0.004843736 0.017224664 0.027279328 -0.010291441 0.010026758 -0.004489269 0.003126186 -0.034750707 -0.009230601 -0.001643880 -0.002963784 0.005200351 0.016974157 0.011732711 0.061147803 -0.024284145 -0.009443270 -0.029005934 0.018948972 -0.007850963 -0.007050619 -0.000120193 0.026673852 -0.002970408 0.006569375 -0.002851373 -0.005689936 -0.004364847 0.000437504 0.007146741 -0.009060013 -0.001833457 0.002695934 0.000318856 0.001235165 0.004029874 0.003401185 -0.002300393 0.003375068 0.000317881 -0.000412635 -0.002668103 0.000794407 0.000913486 0.003337530 -0.001340726 -0.002719969 -0.002486223 0.000851757 0.061147803 0.016078789 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1003.62832754934 -1003.62836170608 -0.000034156746 -1003.62836163725 0.000000068829 -1003.62836184939 -0.000000212134 -1003.62836191403 -0.000000064638 -1003.62836191959 -0.000000005562 -1003.62836191987 -0.000000000287 -1003.62836191989 -0.000000000015 -1003.62836191989 -0.000000000004 -1003.62836192 9 9.999884431210e+02 -3.858268391663e+03 1.106714615525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.709207 -18.762550 -14.073499 -14.072565 -14.056695 -14.030414 -14.001715 -10.063513 -10.016592 -9.981342 -9.971066 -9.946660 -9.187859 -7.013380 -7.000347 -6.999741 -1.003640 -0.985234 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22404 0.97391 1.01260 1.08043 0.93130 1.79935 1.79053 1.79749 0.22807 0.22868 0.22826 0.87437 0.76341 0.85046 0.92579 0.73522 0.88519 1.13249 0.85926 0.96727 0.86264 1.27245 1.04235 1.07688 0.45036 0.29658 0.36279 1.15909 0.83128 0.81867 0.69963 0.94464 1.06275 1.12132 0.09979 0.28202 0.37036 1.15905 0.83126 0.82193 0.70286 0.95587 1.06426 1.12945 0.13440 0.26519 0.35647 1.15926 0.83103 0.84469 0.71395 0.93099 1.05332 1.09669 0.13429 0.29047 0.35762 1.15982 0.83031 0.89070 0.74735 0.89113 1.04531 0.97565 -0.03552 0.32899 0.32099 1.16015 0.82999 0.91681 0.81779 0.83371 1.01758 0.94930 0.03447 0.22090 0.23944 1.17428 0.81431 0.73256 0.61063 0.83338 0.92676 0.88896 0.04344 0.20540 0.09477 1.17447 0.81446 0.79149 0.11107 0.85579 0.83145 0.80988 0.07784 0.08671 0.12419 1.17448 0.81411 0.73762 0.76164 0.91126 0.78876 0.87828 0.19180 0.12296 0.17339 1.17428 0.81445 0.77866 0.16628 0.85693 0.85423 0.86420 -0.09150 0.14493 0.16276 1.17443 0.81422 0.78644 0.45603 0.92739 0.82183 0.82737 0.14495 0.15763 0.19121 0.51049 0.23802 0.50086 0.22734 0.48971 0.20001 0.50843 0.21062 0.50877 0.21788 0.48614 0.17704 0.46998 0.14269 0.51172 0.22397 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O N N N N N C C C C C H H H H H H H H -0.072935 -0.323077 -0.389550 -0.420745 -0.412303 -0.154735 -0.020136 -0.324490 0.322653 -0.554290 0.274776 -0.301491 0.251488 0.271796 0.310283 0.280949 0.273352 0.336816 0.387328 0.264312 0.00000 1.75678839e+00 1.32874453e-01 1.24466228e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4653 0.3377 0.3164 4.4892 -85.1801 -76.8150 -80.0343 -5.1580 6.0854 1.3467 -4.5037 3.8615 0.6422 -5.1580 6.0854 1.3467 -107.6517 -32.6814 17.4514 -16.0716 -26.6470 25.5498 -33.6367 -12.0103 3.8120 -3.7986 -4702.7775 -317.4242 -332.9196 -234.5307 325.0118 34.6751 85.3624 84.8907 90.9685 -805.2250 -825.0921 -106.4935 34.2177 7.5164 14.3814 0 -1003.6283619 7.45E-9 8.271E-5 -3.3483543,2.8709179,0.4774363,-3.8348278,4.5243358,1.0012305 C01 [X(C5H8Cl1N5O1)] 1.7567884 0.1328745 0.1244662 @ 0.000019063 0.000029559 -0.000002216 0.000132418 0.000101782 -0.000063314 -0.000071100 -0.000036153 0.000007316 0.000109225 0.000055111 -0.000058826 -0.000052889 -0.000198855 -0.000072724 -0.000110207 0.000002895 0.000059148 0.000064813 0.000266102 0.000171914 0.000036096 0.000013826 -0.000030341 0.000047087 -0.000126789 0.000096464 -0.000042788 0.000006776 -0.000008840 0.000024744 -0.000019897 0.000146295 -0.000189823 -0.000094090 -0.000273088 0.000015143 0.000008546 -0.000006638 -0.000019767 -0.000016756 0.000019242 0.000020053 -0.000023042 0.000017709 0.000017735 -0.000002825 -0.000001678 -0.000002124 -0.000001939 -0.000018757 -0.000033017 0.000027242 0.000044016 0.000044787 -0.000011158 -0.000032704 -0.000009450 0.000019667 0.000007022 181.53939999999994 AuxInfo=1/0/N:10,8,12,11,9,1,3,6,7,4,5,2/CRV:3.3,4.3,5.3,8.2,9.2,12.1/rA:20ClO1NNNN2N2CC3CC3C3HHHHHHHH/rB:;;;;;s5;s3;s2s3s4;s1s8;s4s5s6;s6s7;s8;s8;s3;s10;s10;s4;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000276062 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H8ClN5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.53939999999994 0 1 AuxInfo=1/0/N:10,8,12,11,9,1,3,6,7,4,5,2/CRV:3.3,4.3,5.3,8.2,9.2,12.1/rA:20ClO1NNNN2N2CC3CC3C3HHHHHHHH/rB:;;;;;s5;s3;s2s3s4;s1s8;s4s5s6;s6s7;s8;s8;s3;s10;s10;s4;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-522.inp" -scrdir="/scratch/" chk=000276062-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 2 2 0 0 0 0 0 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 (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| 0.000291 0.000089 0.043895 0.018526 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.322417e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 747.9369468460 144 332 144 49 49 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53939999999994 AuxInfo=1/0/N:10,8,12,11,9,1,3,6,7,4,5,2/CRV:3.3,4.3,5.3,8.2,9.2,12.1/rA:20ClO1NNNN2N2CC3CC3C3HHHHHHHH/rB:;;;;;s5;s3;s2s3s4;s1s8;s4s5s6;s6s7;s8;s8;s3;s10;s10;s4;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.288558 0.000000 3.195943 2.342782 0.000000 5.219790 2.340854 2.350307 0.000000 7.362910 2.710230 4.336654 2.463012 0.000000 7.480299 4.195809 4.776669 2.428176 2.243217 0.000000 8.674827 4.096825 5.690834 3.623107 1.403521 2.329307 0.000000 2.813653 2.854592 1.465448 3.724078 5.360528 6.142025 6.759734 0.000000 4.498766 1.274403 1.384857 1.404737 2.964793 3.718223 4.337930 2.484317 0.000000 1.902297 3.951093 2.489732 4.663314 6.365374 7.030267 7.737686 1.528227 3.559558 0.000000 6.574059 2.839252 3.665637 1.394948 1.373710 1.356697 2.275238 4.938522 2.462464 5.894712 0.000000 8.652036 4.714330 5.811157 3.504584 2.142006 1.393278 1.362122 7.068354 4.584441 7.997989 2.145928 0.000000 2.998492 3.591885 2.121881 4.346468 6.043369 6.741622 7.428663 1.106259 3.200311 2.168958 5.582612 7.702106 0.000000 3.801773 2.340083 2.075932 3.900411 5.033696 6.206212 6.429801 1.106097 2.507559 2.159710 4.901900 6.945120 1.790357 0.000000 2.824848 3.258654 1.022311 2.542693 4.859350 4.835040 6.129586 2.134420 2.108542 2.789920 3.937363 6.027175 2.545220 2.990234 0.000000 2.434218 3.858611 2.757861 4.544136 6.077905 6.766207 7.396412 2.199956 3.537303 1.099228 5.660242 7.671274 3.104334 2.554156 3.086818 0.000000 2.434309 4.667707 3.448231 5.668502 7.224626 8.048302 8.609274 2.192062 4.471387 1.099724 6.865542 8.963194 2.502600 2.544597 3.802743 1.817165 0.000000 5.001519 3.265221 2.561896 1.021972 3.324290 2.583268 4.307705 4.026509 2.133243 4.832148 2.043299 3.886208 4.548383 4.448609 2.327663 4.765116 5.888480 0.000000 7.202451 2.123437 4.172160 2.811308 1.021663 3.226338 2.144095 4.955267 2.803277 5.981980 2.144615 3.129852 5.652235 4.443882 4.877079 5.711637 6.737270 3.798558 0.000000 9.615408 5.799130 6.843691 4.509861 3.190354 2.184972 2.140081 8.130548 5.649620 9.037592 3.193394 1.086131 8.750872 8.029025 6.994184 8.689205 10.018505 4.768036 4.143630 0.000000 C5H8ClN5O 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 0 181.53939999999994 AuxInfo=1/0/N:10,8,12,11,9,1,3,6,7,4,5,2/CRV:3.3,4.3,5.3,8.2,9.2,12.1/rA:20ClO1NNNN2N2CC3CC3C3HHHHHHHH/rB:;;;;;s5;s3;s2s3s4;s1s8;s4s5s6;s6s7;s8;s8;s3;s10;s10;s4;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;; 2.6317109 0.2810366 0.2600760 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= 4278 NPrTT= 21596 LenC2= 3807 LenP2D= 12912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1003.42725330760 -1003.27943804848 0.147815259122 -1003.56673536677 -0.287297318291 -1003.57102907225 -0.004293705481 -1003.62285898495 -0.051829912693 -1003.62760503749 -0.004746052547 -1003.62827434266 -0.000669305166 -1003.62834938608 -0.000075043421 -1003.62836180405 -0.000012417973 -1003.62836775627 -0.000005952218 -1003.62836750866 0.000000247609 -1003.62836794778 -0.000000439121 -1003.62836799474 -0.000000046957 -1003.62836803189 -0.000000037146 -1003.62836803303 -0.000000001141 -1003.62836803314 -0.000000000110 -1003.62836803314 -0.000000000006 -1003.62836803315 -0.000000000012 -1003.62836803 18 9.999884125971e+02 -3.858268312868e+03 1.106714585392e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032405. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.39D-15 1.59D-09 XBig12= 2.10D+02 9.89D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.39D-15 1.59D-09 XBig12= 8.13D+01 1.99D+00. 60 vectors produced by pass 2 Test12= 7.39D-15 1.59D-09 XBig12= 3.75D-01 9.14D-02. 60 vectors produced by pass 3 Test12= 7.39D-15 1.59D-09 XBig12= 3.90D-04 2.61D-03. 47 vectors produced by pass 4 Test12= 7.39D-15 1.59D-09 XBig12= 8.26D-08 4.73D-05. 8 vectors produced by pass 5 Test12= 7.39D-15 1.59D-09 XBig12= 7.63D-12 2.82D-07. 2 vectors produced by pass 6 Test12= 7.39D-15 1.59D-09 XBig12= 8.18D-16 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 297 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.324 -0.473 96.851 -7.969 -5.413 54.170 226.374 15.180 212.124 -20.680 -21.112 82.989 (Enter /mnt/data/applications/G09/g09/l716.exe) PT577.600S 2018-03-19T17:03:41.000+01:00 -100.70920 -18.76255 -14.07350 -14.07257 -14.05671 -14.03042 -14.00171 -10.06352 -10.01659 -9.98134 -9.97107 -9.94666 -9.18786 -7.01338 -7.00034 -6.99974 -1.00364 -0.98524 -0.89510 -0.87682 -0.82305 -0.79018 -0.75693 -0.70203 -0.62928 -0.58595 -0.58014 -0.57233 -0.54573 -0.51659 -0.47621 -0.44903 -0.43937 -0.42862 -0.41863 -0.39817 -0.39291 -0.38416 -0.37914 -0.35152 -0.30250 -0.28054 -0.27557 -0.27460 -0.26220 -0.25126 -0.24738 -0.22669 -0.21288 -0.05275 -0.04770 -0.01227 0.01775 0.02145 0.07053 0.07783 0.07981 0.08773 0.09657 0.11934 0.12937 0.13319 0.14659 0.16104 0.16713 0.17684 0.19718 0.21089 0.21788 0.23464 0.24264 0.26059 0.27331 0.28308 0.28989 0.30065 0.30424 0.31869 0.33626 0.35280 0.36521 0.36788 0.37866 0.40083 0.44083 0.45328 0.46130 0.47745 0.48586 0.49935 0.52577 0.53588 0.56797 0.57526 0.58060 0.59543 0.60496 0.62741 0.63929 0.67413 0.69139 0.70606 0.71855 0.74634 0.76730 0.78191 0.80524 0.82112 0.84036 0.87704 0.88377 0.91282 0.94926 0.97328 1.01177 1.03739 1.05380 1.07803 1.10302 1.14168 1.16781 1.20898 1.26365 1.35839 1.37066 1.39495 1.44132 1.64370 5.88115 5.89244 5.90512 8.62183 22.33419 22.41229 22.45931 22.49088 22.57242 31.39281 31.43500 31.45663 31.47184 31.51313 41.51504 217.49262 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 Cl O N N N N N C C C C C H H H H H H H H -0.072896 -0.323020 -0.389482 -0.420674 -0.412366 -0.154768 -0.020145 -0.324305 0.322475 -0.554400 0.274782 -0.301494 0.251448 0.271766 0.310280 0.280976 0.273348 0.336806 0.387346 0.264323 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O N N N N N C C C C C -0.072896 -0.323020 -0.079202 -0.083868 -0.025020 -0.154768 -0.020145 0.198910 0.322475 -0.000076 0.274782 -0.037170 0.00000 -1.74896932e+00 4.54825961e-02 2.42848247e-01 1.52324456e+02 -4.72925238e-01 9.68514827e+01 -7.96898664e+00 -5.41255317e+00 5.41695727e+01 -0.0026 -0.0022 -0.0012 5.1109 6.6280 14.8944 24.1476 54.7800 73.7716 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 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