Gaussian 09 GINC-KIMIK2123 CBGUSER 000057449 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.07639999999998 0 1 AuxInfo=1/0/N:5,7,6,9,8,10,4,3,1,2/CRV:6.3,10.1/rA:24OO1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s4s7;s1s2s8;s5;s5;s6;s6;s7;s7;s8;s9;s9;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20158.inp" -scrdir="/scratch/" chk=000057449.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000057449 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 24 10 8 20 21 9 22 23 6 7 11 12 8 13 14 9 15 16 10 17 18 19 1.356 0.9809 1.2258 1.4637 1.0188 1.0194 1.4581 1.0192 1.0192 1.5346 1.5308 1.0962 1.0966 1.534 1.0978 1.0977 1.5286 1.0972 1.0972 1.5147 1.096 1.0955 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 8 20 9 9 22 6 6 6 7 7 11 5 5 5 8 8 13 5 5 5 9 9 15 3 3 3 6 6 10 4 4 4 7 7 18 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 24 20 21 21 22 23 23 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 6 10 17 10 17 17 7 18 19 18 19 19 2 8 8 111.9216 110.3672 109.5794 106.058 109.6933 109.3697 106.2763 113.584 109.5698 109.6271 108.4053 108.5723 106.8553 114.7179 109.0625 108.392 109.38 108.7205 106.2253 111.0577 109.3782 109.3131 109.936 109.9251 107.1447 111.4389 107.6518 107.648 112.9908 109.6224 107.2626 110.3343 109.3183 108.996 110.2658 110.1259 107.7479 122.6881 114.1676 123.1391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 20 20 20 21 21 21 22 22 22 23 23 23 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 3 3 6 6 17 17 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 2 8 6 10 17 6 10 17 7 18 19 7 18 19 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 3 10 17 3 10 17 3 10 17 4 18 19 4 18 19 4 18 19 1 2 1 2 1 2 0.3865 179.5855 62.8213 -61.6023 -176.945 -53.6154 -178.039 66.6183 -60.6666 60.7561 178.2916 -176.858 -55.4354 62.1002 -177.0627 59.8743 -55.3673 61.5497 -61.5134 -176.7549 -55.418 -178.4811 66.2774 -178.9962 59.488 -57.5374 -56.9601 -178.4759 64.4987 58.7732 -62.7427 -179.7681 -62.9989 58.3663 177.9372 59.8936 -178.7413 -59.1704 175.485 -63.1499 56.421 -179.6682 59.4734 -59.3025 -58.4794 -179.3378 61.8863 59.2321 -61.6263 179.5978 -174.1431 5.0518 62.3747 -118.4305 -58.5459 120.6489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3673 LenP2D= 12812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.52D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00290 0.00339 0.00346 0.00386 0.00539 0.00825 0.01948 0.02302 0.02927 0.03364 0.03510 0.03520 0.04112 0.04353 0.04559 0.04812 0.04826 0.04901 0.05279 0.05682 0.06503 0.08271 0.08437 0.08693 0.09393 0.12167 0.12294 0.12463 0.12726 0.14891 0.15839 0.16003 0.16024 0.16656 0.18031 0.18865 0.21363 0.21849 0.21936 0.22877 0.23159 0.26016 0.27876 0.29031 0.29482 0.29724 0.31013 0.33913 0.33925 0.33998 0.34054 0.34070 0.34088 0.34154 0.34220 0.34494 0.36941 0.39880 0.40861 0.44382 0.44451 0.44539 0.45071 0.51564 0.89555 RFO step: Lambda=-3.34071589D-07. 1 2 3 0.00214098 0.00000405 0.00000000 0.00000345 0.00000062 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.64268 1.88125 2.36539 2.76499 1.93215 1.92740 2.79184 1.93757 1.93581 2.91590 2.91887 2.09652 2.09645 2.97224 2.09668 2.09179 2.91510 2.09206 2.10059 2.87975 2.09554 2.11478 2.09269 1.90632 2.00869 2.02240 2.01719 1.98520 1.99990 1.95189 1.96132 1.90836 1.91510 1.91482 1.90606 1.85517 1.99875 1.91258 1.92354 1.86296 1.89463 1.86600 1.97126 1.93020 1.90643 1.88903 1.90448 1.85892 2.01300 1.88684 1.92830 1.90806 1.86066 1.86136 1.93241 1.98961 1.88322 1.89482 1.90069 1.86013 2.13276 1.94631 2.20376 0.00329 -3.11117 1.68570 -0.45555 -2.48631 -0.74365 -2.88491 1.36751 -1.06829 1.07411 3.13644 2.93902 -1.20177 0.86056 3.03111 0.93870 -1.11011 0.90049 -1.19192 3.04245 -1.12784 3.06294 1.01412 3.13110 1.01109 -1.02933 -1.02513 3.13804 1.09762 1.00172 -1.11829 3.12448 -1.07420 1.05571 3.06150 1.04566 -3.10762 -1.10183 3.05146 -1.10181 0.90398 3.13545 0.93890 -1.07986 -1.00462 3.08202 1.06326 1.01159 -1.18495 3.07947 -2.85576 0.31431 1.22338 -1.88973 -0.78196 2.38811 0.00022 -0.00004 -0.00031 0.00003 0.00001 0.00001 -0.00001 0.00003 0.00003 0.00002 -0.00001 0.00001 -0.00002 -0.00005 0.00000 0.00006 0.00000 0.00001 0.00000 -0.00004 -0.00002 0.00000 -0.00001 -0.00004 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00005 -0.00006 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00104 0.00003 -0.00043 0.00012 0.00002 0.00005 0.00012 0.00008 0.00007 0.00019 -0.00008 0.00004 -0.00003 -0.00058 -0.00008 0.00015 -0.00012 0.00003 0.00003 -0.00020 0.00002 -0.00007 -0.00003 -0.00041 0.00014 -0.00019 -0.00020 -0.00025 -0.00008 -0.00014 -0.00016 -0.00008 -0.00007 0.00017 0.00008 0.00006 -0.00009 0.00003 -0.00028 0.00017 0.00038 -0.00021 -0.00008 0.00009 0.00014 -0.00008 0.00003 -0.00009 0.00004 -0.00028 -0.00049 0.00064 0.00000 0.00012 -0.00020 -0.00002 -0.00008 0.00009 0.00013 0.00010 -0.00007 -0.00039 0.00044 -0.00005 0.00015 0.00248 0.00184 0.00212 0.00287 0.00223 0.00251 0.00114 0.00109 0.00115 0.00166 0.00161 0.00167 0.00079 0.00061 0.00101 0.00074 0.00055 0.00095 0.00075 0.00056 0.00096 0.00143 0.00153 0.00150 0.00134 0.00144 0.00142 0.00156 0.00166 0.00163 -0.00027 -0.00011 0.00034 -0.00016 0.00000 0.00045 -0.00013 0.00002 0.00048 0.00015 0.00025 0.00001 0.00014 0.00024 0.00001 0.00001 0.00011 -0.00012 -0.00135 -0.00113 -0.00163 -0.00141 -0.00200 -0.00179 0.00004 -0.00007 -0.00016 0.00021 0.00002 0.00000 -0.00002 0.00003 0.00004 0.00003 -0.00002 -0.00001 -0.00002 -0.00014 0.00007 -0.00001 0.00010 -0.00001 -0.00003 0.00008 0.00002 0.00004 -0.00001 -0.00004 -0.00003 0.00011 -0.00020 -0.00011 -0.00002 -0.00027 0.00010 0.00020 -0.00015 -0.00010 -0.00009 0.00005 0.00029 0.00006 -0.00025 0.00028 -0.00023 -0.00018 -0.00005 -0.00019 -0.00004 0.00022 0.00004 0.00004 -0.00032 0.00032 0.00019 0.00005 -0.00003 -0.00021 0.00006 0.00007 -0.00007 -0.00002 -0.00006 0.00001 0.00014 -0.00009 -0.00003 0.00018 -0.00035 0.00128 0.00120 0.00116 0.00152 0.00143 0.00139 0.00113 0.00121 0.00121 0.00165 0.00172 0.00173 0.00123 0.00063 0.00096 0.00116 0.00056 0.00089 0.00108 0.00047 0.00080 0.00107 0.00096 0.00105 0.00131 0.00120 0.00129 0.00126 0.00114 0.00124 -0.00145 -0.00122 -0.00146 -0.00099 -0.00076 -0.00099 -0.00116 -0.00093 -0.00117 0.00062 0.00050 0.00053 0.00050 0.00038 0.00042 0.00068 0.00056 0.00060 0.00029 -0.00027 0.00044 -0.00011 0.00056 0.00001 0.00107 -0.00004 -0.00059 0.00033 0.00004 0.00004 0.00010 0.00011 0.00011 0.00022 -0.00011 0.00002 -0.00005 -0.00072 0.00000 0.00015 -0.00002 0.00002 0.00000 -0.00012 0.00004 -0.00003 -0.00004 -0.00045 0.00012 -0.00008 -0.00040 -0.00036 -0.00010 -0.00041 -0.00006 0.00011 -0.00021 0.00007 -0.00001 0.00011 0.00021 0.00009 -0.00053 0.00045 0.00015 -0.00039 -0.00013 -0.00010 0.00009 0.00013 0.00006 -0.00005 -0.00029 0.00004 -0.00030 0.00069 -0.00003 -0.00009 -0.00014 0.00005 -0.00014 0.00007 0.00006 0.00010 0.00007 -0.00048 0.00041 0.00014 -0.00019 0.00376 0.00303 0.00328 0.00439 0.00366 0.00391 0.00227 0.00230 0.00236 0.00331 0.00334 0.00340 0.00203 0.00124 0.00197 0.00190 0.00111 0.00184 0.00183 0.00104 0.00177 0.00250 0.00249 0.00255 0.00265 0.00264 0.00271 0.00281 0.00280 0.00287 -0.00172 -0.00134 -0.00112 -0.00115 -0.00076 -0.00055 -0.00129 -0.00091 -0.00069 0.00077 0.00075 0.00055 0.00064 0.00062 0.00042 0.00069 0.00067 0.00047 -0.00106 -0.00140 -0.00119 -0.00153 -0.00144 -0.00178 2.64376 1.88122 2.36480 2.76531 1.93219 1.92745 2.79194 1.93768 1.93592 2.91612 2.91876 2.09655 2.09639 2.97152 2.09668 2.09194 2.91508 2.09208 2.10060 2.87963 2.09558 2.11475 2.09265 1.90587 2.00881 2.02232 2.01679 1.98484 1.99980 1.95149 1.96126 1.90847 1.91489 1.91489 1.90606 1.85527 1.99895 1.91267 1.92301 1.86341 1.89478 1.86561 1.97113 1.93010 1.90652 1.88916 1.90455 1.85887 2.01271 1.88688 1.92800 1.90874 1.86063 1.86127 1.93227 1.98966 1.88307 1.89490 1.90076 1.86024 2.13283 1.94583 2.20417 0.00342 -3.11136 1.68947 -0.45252 -2.48303 -0.73926 -2.88125 1.37142 -1.06602 1.07641 3.13880 2.94233 -1.19843 0.86396 3.03314 0.93994 -1.10814 0.90239 -1.19081 3.04429 -1.12601 3.06397 1.01589 3.13359 1.01357 -1.02678 -1.02248 3.14068 1.10033 1.00453 -1.11549 3.12735 -1.07592 1.05437 3.06038 1.04451 -3.10838 -1.10238 3.05017 -1.10272 0.90329 3.13621 0.93965 -1.07931 -1.00398 3.08265 1.06368 1.01229 -1.18428 3.07995 -2.85682 0.31291 1.22219 -1.89126 -0.78340 2.38633 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000310 0.000040 0.008854 0.002141 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.280524e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 24 10 8 20 21 9 22 23 6 7 11 12 8 13 14 9 15 16 10 17 18 19 1.3984 0.9955 1.2517 1.4632 1.0225 1.0199 1.4774 1.0253 1.0244 1.543 1.5446 1.1094 1.1094 1.5728 1.1095 1.1069 1.5426 1.1071 1.1116 1.5239 1.1089 1.1191 1.1074 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 8 8 20 9 9 22 6 6 6 7 7 11 5 5 5 8 8 13 5 5 5 9 9 15 3 3 3 6 6 10 4 4 4 7 7 18 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 24 20 21 21 22 23 23 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 6 10 17 10 17 17 7 18 19 18 19 19 2 8 8 109.2242 115.0894 115.8747 115.5767 113.7436 114.5856 111.8352 112.3752 109.3409 109.7274 109.7108 109.2094 106.2931 114.5198 109.5826 110.2106 106.7398 108.5542 106.914 112.9448 110.5924 109.2301 108.2332 109.1188 106.5083 115.3361 108.1077 110.4833 109.3235 106.6082 106.6481 110.7191 113.9961 107.9004 108.5653 108.9016 106.5777 122.1981 111.5153 126.266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 24 24 20 20 20 21 21 21 22 22 22 23 23 23 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 3 3 6 6 17 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 10 10 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 2 8 6 10 17 6 10 17 7 18 19 7 18 19 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 3 10 17 3 10 17 3 10 17 4 18 19 4 18 19 4 18 19 1 2 1 2 1 0.1885 -178.2566 96.5838 -26.1012 -142.4552 -42.6083 -165.2932 78.3528 -61.2083 61.5421 179.7048 168.3932 -68.8565 49.3062 173.67 53.7838 -63.6045 51.5942 -68.292 174.3196 -64.6204 175.4934 58.105 179.3986 57.9309 -58.9764 -58.7358 179.7965 62.8892 57.3943 -64.0733 179.0193 -61.547 60.4878 175.411 59.9117 -178.0535 -63.1303 174.836 -63.1291 51.794 179.6479 53.7953 -61.8714 -57.5605 176.5869 60.9202 57.9601 -67.8925 176.4408 -163.6231 18.0088 70.0944 -108.2737 -44.8032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.07639999999998 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-0.06739 -0.29577 -0.13628 -0.04552 -0.37685 -0.49712 -0.17295 -0.26268 -0.04246 -0.13943 0.08209 -0.12104 -0.08844 0.19127 0.00982 0.49630 0.38414 -0.01481 0.00758 0.00382 -0.00303 0.00179 0.00243 -0.00122 -0.00497 -0.02725 0.01037 0.00028 -0.00008 0.00006 -0.00002 -0.00062 0.00163 0.00002 0.00026 0.00038 0.00019 0.00762 0.00753 -0.00793 0.00019 -0.01006 -0.03117 0.04471 0.06867 0.05938 -0.02954 0.02409 0.00723 -0.00156 -0.00049 -0.02122 0.04173 -0.01015 0.04625 0.01921 -0.00506 0.07060 0.04389 -0.04713 0.00735 -0.01566 -0.01446 0.00175 0.03455 0.00989 0.00204 0.01999 1.35169 -0.17901 0.06955 0.05455 0.01344 0.23503 0.59591 0.27901 -0.04590 0.16678 0.27148 -0.22715 -0.28849 0.17276 0.17491 -0.25502 -0.21274 0.48278 0.34076 0.03834 0.27849 -0.26371 -0.20217 -0.20458 0.09634 -0.14793 0.04662 0.04931 0.38332 -0.33171 0.16739 0.32625 0.15728 -0.55792 0.10955 0.10536 0.29555 0.02199 -0.21666 0.01650 0.03118 -0.11876 -0.36947 -0.17621 -0.06867 0.16719 0.02095 0.12708 -0.42322 0.34283 -0.01509 1.44306 -0.69405 -0.87451 0.11662 -0.63935 -0.64490 0.57910 0.00507 -0.30177 -0.33309 -0.06189 0.59503 -0.25685 0.19399 -0.13933 0.01593 -0.35728 0.08389 -0.21984 0.27558 -0.28001 0.06129 -0.28329 0.06991 -0.32637 -0.39281 -0.00012 -0.03646 -0.05833 -0.03710 0.04017 -0.00502 -0.00039 -0.00407 0.00282 -0.00387 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 12 H 1S 2S 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|12 H 1S|2S|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13227 0.85945 0.95026 0.86512 1.25197 1.01647 1.21334 0.48688 0.20394 0.41938 1.13250 0.85918 0.97648 0.83692 1.02491 1.29811 1.07138 0.35423 0.43666 0.22219 1.15940 0.83095 0.84795 0.77859 1.19684 0.91902 0.94839 0.50651 0.15376 0.16408 1.15941 0.83098 0.84715 0.78738 0.91144 1.08659 1.06159 0.15216 0.34544 0.33605 1.17424 0.81423 0.72300 0.60769 0.87047 0.92164 0.88783 0.06344 0.17637 0.12587 1.17427 0.81416 0.72580 0.61862 0.85026 0.92854 0.89612 0.02671 0.23894 0.15310 1.17426 0.81420 0.72675 0.60063 0.86397 0.92489 0.88757 0.07075 0.16781 0.13140 1.17429 0.81408 0.73338 0.58458 0.91121 0.82898 0.88638 0.09419 0.09440 0.12997 1.17429 0.81427 0.73309 0.60820 0.80793 0.94426 0.89471 0.04826 0.26741 0.14654 1.17458 0.81390 0.81093 0.20971 0.74926 0.87030 0.84224 0.17490 0.11966 0.09661 0.51965 0.30564 0.51949 0.25981 0.51765 0.26675 0.51541 0.26280 0.51505 0.26084 0.51870 0.29726 0.51684 0.21222 0.52425 0.28921 0.52113 0.25939 0.50712 0.21865 0.51146 0.23154 0.51120 0.24071 0.51214 0.22654 0.47683 0.14034 2.4738 -0.9614 -0.7593 2.7605 -67.6861 -54.7627 -65.5226 -11.6287 12.9419 2.4622 -5.0289 7.8944 -2.8655 -11.6287 12.9419 2.4622 18.8864 17.7490 -0.9718 -23.5868 -5.5951 7.8141 6.3957 -4.1827 -0.8867 4.4285 -2197.5238 -312.6821 -277.8188 -213.0609 197.0944 -69.1261 0.5495 0.3128 -4.1544 -448.6511 -452.9830 -114.2029 44.6759 11.9929 13.0557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:5,7,6,9,8,10,4,3,1,2/CRV:6.3,10.1/rA:24OO1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s4s7;s1s2s8;s5;s5;s6;s6;s7;s7;s8;s9;s9;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321182 0.000000 3.647770 2.770648 0.000000 7.214599 7.145121 6.851791 0.000000 3.737799 3.535688 3.164253 3.870246 0.000000 3.019952 3.451942 2.565988 5.050268 1.543028 0.000000 4.953781 5.035608 4.546249 2.484925 1.544599 2.565399 0.000000 2.416832 2.479059 1.463168 6.441483 2.620908 1.572841 3.987479 0.000000 5.999933 5.712457 5.551560 1.477379 2.573556 3.946997 1.542606 5.192260 0.000000 1.398447 1.251711 2.418500 6.838395 3.071563 2.526329 4.526028 1.523899 5.494946 0.000000 4.327436 3.531762 2.788702 4.174614 1.109433 2.178460 2.184617 2.802211 2.814249 3.342456 0.000000 3.309129 3.031395 3.580780 4.162903 1.109391 2.183419 2.178103 2.909192 2.795836 2.769006 1.775442 0.000000 3.978061 4.382549 2.794985 5.134226 2.181646 1.109517 2.762772 2.170281 4.217083 3.463382 2.566730 3.098545 0.000000 2.716840 3.854078 3.481795 5.225343 2.187779 1.106929 2.849075 2.192514 4.272296 2.776095 3.097788 2.512539 1.780716 0.000000 4.854527 5.400297 5.159656 2.696749 2.194142 2.810154 1.107073 4.317649 2.161926 4.744617 3.107599 2.550978 3.075424 2.645153 0.000000 5.590521 5.681950 4.632260 2.715596 2.180004 2.798987 1.111587 4.236382 2.176812 5.089120 2.532602 3.094642 2.535337 3.203940 1.777807 0.000000 2.530503 3.221511 2.122758 7.216801 3.532126 2.168077 4.732035 1.108912 6.068209 2.126081 3.821017 3.855563 2.473629 2.424401 4.899609 4.865924 0.000000 6.332947 5.643319 5.307460 2.186265 2.760676 4.209658 2.175151 5.247464 1.119095 5.595627 2.537969 3.059353 4.420651 4.779005 3.082111 2.551658 6.209691 0.000000 5.750677 5.453569 5.836355 2.101125 2.825457 4.246554 2.170890 5.365255 1.107406 5.356482 3.182315 2.593370 4.761382 4.438254 2.486912 3.086962 6.274989 1.784910 0.000000 3.862963 2.340985 1.022451 6.892767 3.292172 3.127921 4.744092 2.110684 5.504894 2.482960 2.719951 3.496930 3.537474 4.051994 5.447339 4.968869 2.946532 5.132665 5.677749 0.000000 4.493064 3.746803 1.019937 6.704512 3.332438 2.757893 4.490326 2.117465 5.513000 3.344382 2.831536 4.007486 2.585811 3.765157 5.190232 4.335222 2.609489 5.199395 5.981584 1.728034 0.000000 7.686866 7.629631 6.962204 1.025319 4.195461 5.223270 2.755395 6.646181 2.110395 7.249680 4.401469 4.713945 5.086441 5.470264 3.056454 2.552891 7.360587 2.551899 2.990804 7.090464 6.666979 0.000000 7.940199 7.747080 7.647003 1.024389 4.670563 5.952432 3.403210 7.282714 2.119278 7.558880 4.896178 4.812739 6.103625 6.127814 3.599583 3.709705 8.109064 2.605635 2.394467 7.589020 7.533834 1.697635 0.000000 0.995516 2.396178 4.366411 7.650179 4.346392 3.879905 5.544137 3.283198 6.417119 1.965579 4.905733 3.697907 4.895536 3.568104 5.419298 6.296778 3.475071 6.750327 6.006644 4.393903 5.279486 8.221384 8.287113 0.000000 2.3216422 0.5005106 0.4767305 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3662 LenP2D= 12712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.80D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.026541304222 -496.131856624501 -0.105315320279 -496.222315066558 -0.090458442058 -495.477875461226 0.744439605332 -496.258352149962 -0.780476688736 -496.335556785651 -0.077204635689 -496.338283609458 -0.002726823808 -496.338491241720 -0.000207632262 -496.338515222458 -0.000023980738 -496.338412725158 0.000102497300 -496.338412192264 0.000000532894 -496.338412903560 -0.000000711296 -496.338412918309 -0.000000014748 -496.338412926068 -0.000000007759 -496.338412926626 -0.000000000558 -496.338412926620 0.000000000007 -496.338412926627 -0.000000000007 -496.338412927 17 4.946147412108e+02 -2.265792789836e+03 7.219909415382e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 4160749568 MDV= 4126595131 LenX= 4126595131 LenY= 4126578306 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.73252477e-01 -3.78246617e-01 -2.98718313e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006333508 0.010818252 -0.031563869 -0.009390296 0.010153776 0.037922446 -0.003017815 -0.010096944 0.004625176 0.013705953 0.004809062 -0.003689789 -0.002854600 -0.001717019 -0.001977283 0.008589508 0.013064403 -0.010377919 -0.006204642 0.002305276 0.004876674 0.000829716 -0.005550479 0.000304916 -0.003730463 -0.001148430 -0.004850923 0.004130422 -0.020824790 -0.004409163 -0.000384592 -0.005236546 0.007646505 -0.002585533 0.006714799 0.003821163 -0.000804172 -0.007013042 -0.002272692 0.001358301 0.004875611 -0.005972757 0.003044920 0.004760629 -0.003668895 0.003546985 -0.006972533 -0.003989670 -0.002846675 -0.000000387 -0.007213552 -0.010272746 -0.009184114 0.011146958 -0.003013646 0.006090997 0.002021009 -0.002454511 0.005788883 0.012663430 -0.002282573 -0.010741741 -0.006332768 0.002850915 -0.007347933 -0.009909127 0.009535333 0.008263571 0.004750981 -0.004083296 0.008188698 0.006449151 0.037922446 0.008943418 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -496.353388640478 -496.353443055179 -0.000054414701 -496.353440114788 0.000002940391 -496.353443800418 -0.000003685630 -496.353443819968 -0.000000019549 -496.353443838837 -0.000000018869 -496.353443839063 -0.000000000226 -496.353443839096 -0.000000000033 -496.353443839101 -0.000000000005 -496.353443839 9 4.939511156863e+02 -2.250731980904e+03 7.149953418531e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 4160749568 MDV= 4126595131 LenX= 4126595131 LenY= 4126578306 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= 8256 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 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 -18.816027 -18.772434 -13.970805 -13.967657 -10.040034 -9.949412 -9.915898 -9.901028 -9.892102 -9.887778 -1.022283 -0.942029 -0.809576 -0.792797 -0.715586 -0.671323 -0.622854 -0.566028 -0.531383 -0.520369 -0.469829 -0.440563 -0.427396 -0.424220 -0.408462 -0.403525 -0.392072 -0.377985 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5.171513 57.405885 57.411764 57.408120 57.395375 57.383646 57.373667 80.073686 80.073326 105.853544 105.841433 4.939511156863D+02 PT805.600S 2017-05-23T18:51:45.000+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 O O N N C C C C C C H H H H H H H H H H H H H H -0.399087 -0.212548 -0.505484 -0.518200 -0.364785 -0.426537 -0.362224 -0.251458 -0.438960 0.137900 0.174717 0.220702 0.215606 0.221783 0.224105 0.184039 0.270940 0.186543 0.219482 0.274230 0.257003 0.248087 0.261315 0.382831 0.00000 -9.94941 -9.91590 -9.90103 -9.89210 -9.88778 -1.02228 -0.94203 -0.80958 -0.79280 -0.71559 -0.67132 -0.62285 -0.56603 -0.53138 -0.52037 -0.46983 -0.44056 -0.42740 -0.42422 -0.40846 -0.40353 -0.39207 -0.37799 -0.36739 -0.35297 -0.33901 -0.32137 -0.30998 -0.29631 -0.28707 -0.28266 -0.27811 -0.23853 -0.17569 -0.16976 -0.05456 0.03267 0.06361 0.07169 0.09001 0.10319 0.11705 0.12119 0.13121 0.14518 0.14637 0.14870 0.15876 0.17630 0.18120 0.18585 0.19480 0.20934 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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 H 1S 2S 12 H 1S 2S 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|12 H 1S|2S|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13237 0.85936 0.95470 0.88756 1.24482 1.01575 1.18440 0.48939 0.23035 0.41357 1.13254 0.85915 0.97664 0.85341 1.04181 1.27439 1.05870 0.38023 0.44286 0.22274 1.15918 0.83133 0.82053 0.75841 1.22508 0.93960 0.94619 0.55890 0.19613 0.18876 1.15931 0.83121 0.83204 0.76530 0.90750 1.05400 1.11395 0.17341 0.30814 0.42654 1.17428 0.81425 0.72187 0.62095 0.86033 0.91801 0.88325 0.05877 0.18880 0.12626 1.17434 0.81418 0.72609 0.63389 0.83579 0.92227 0.88698 0.03584 0.23521 0.15214 1.17431 0.81422 0.72608 0.60648 0.85625 0.91546 0.88196 0.05651 0.17759 0.13662 1.17435 0.81410 0.73210 0.59142 0.89861 0.80751 0.89064 0.09103 0.05843 0.09499 1.17436 0.81430 0.73091 0.61728 0.79073 0.93645 0.88659 0.04393 0.24375 0.15573 1.17470 0.81388 0.81240 0.25004 0.72188 0.85818 0.83335 0.17781 0.12543 0.07894 0.51191 0.29440 0.51415 0.27749 0.51331 0.27728 0.51154 0.25936 0.51167 0.26968 0.51329 0.30923 0.51253 0.23095 0.51451 0.30680 0.51625 0.27585 0.49140 0.19772 0.50119 0.22733 0.50317 0.23877 0.50347 0.22324 0.47286 0.14760 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 O O N N C C C C C C H H H H H H H H H H H H H H -0.412276 -0.242461 -0.624105 -0.571390 -0.366764 -0.416718 -0.345491 -0.153184 -0.394037 0.153400 0.193690 0.208361 0.209411 0.229105 0.218641 0.177479 0.256514 0.178687 0.207900 0.310871 0.271485 0.258059 0.273289 0.379533 0.00000 7.66743273e-01 -2.19227389e-01 -8.92261772e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9489 -0.5572 -0.2268 2.0396 -63.6809 -54.7622 -65.6823 -8.8983 8.4064 1.0456 -2.3058 6.6129 -4.3072 -8.8983 8.4064 1.0456 24.0656 21.2228 -1.0831 -17.3065 8.1079 16.5646 -0.3690 -5.5648 1.4969 9.4894 -2155.5413 -315.6644 -289.9026 -157.4657 139.6974 -67.6922 -6.1205 -12.0964 -10.6362 -441.6028 -475.5902 -111.9474 38.5191 -0.1530 21.6152 0 -496.3534438 5.158E-9 8.814E-5 -1.7142761,4.9165431,-3.202267,-6.6156465,6.2499464,0.7773697 C01 [X(C6H14N2O2)] 0.7667433 -0.2192274 -0.0892262 @ -0.000039251 0.000162028 -0.000192227 0.000054513 -0.000060141 -0.000301540 -0.000038061 -0.000009023 -0.000036861 -0.000056498 0.000076688 0.000003361 0.000040965 0.000057884 0.000016258 -0.000135228 -0.000128527 0.000093269 0.000011817 -0.000025352 -0.000012784 0.000041856 0.000158166 -0.000052493 -0.000019038 -0.000029007 0.000025553 -0.000030998 -0.000118103 0.000520621 0.000011972 -0.000004635 0.000009171 -0.000005011 -0.000009667 -0.000019958 0.000019290 0.000022269 -0.000032785 0.000046126 0.000032404 -0.000051114 -0.000009293 0.000003819 -0.000003773 -0.000003330 0.000006615 -0.000010911 0.000020980 -0.000021527 0.000006260 -0.000002980 0.000006135 0.000011754 0.000006569 -0.000008972 -0.000018463 -0.000009199 -0.000014786 0.000010172 0.000019378 -0.000004078 0.000022756 0.000008637 -0.000021812 -0.000013082 0.000043916 -0.000035364 0.000026898 0.000022870 -0.000035015 -0.000000083 132.07639999999998 AuxInfo=1/0/N:5,7,6,9,8,10,4,3,1,2/CRV:6.3,10.1/rA:24OO1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s4s7;s1s2s8;s5;s5;s6;s6;s7;s7;s8;s9;s9;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000057449 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:5,7,6,9,8,10,4,3,1,2/CRV:6.3,10.1/rA:24OO1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s4s7;s1s2s8;s5;s5;s6;s6;s7;s7;s8;s9;s9;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26442.inp" -scrdir="/scratch/" chk=000057449-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 000057449 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000513 0.000090 0.023982 0.006990 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.291299e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 545.4320809110 128 296 128 40 40 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 24 24 24 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 0 132.07639999999998 AuxInfo=1/0/N:5,7,6,9,8,10,4,3,1,2/CRV:6.3,10.1/rA:24OO1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s4s7;s1s2s8;s5;s5;s6;s6;s7;s7;s8;s9;s9;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321182 0.000000 3.647769 2.770648 0.000000 7.214599 7.145121 6.851791 0.000000 3.737798 3.535689 3.164253 3.870246 0.000000 3.019952 3.451942 2.565988 5.050268 1.543028 0.000000 4.953780 5.035607 4.546248 2.484926 1.544598 2.565398 0.000000 2.416831 2.479059 1.463168 6.441483 2.620908 1.572841 3.987478 0.000000 5.999934 5.712457 5.551560 1.477379 2.573556 3.946997 1.542607 5.192260 0.000000 1.398447 1.251711 2.418499 6.838395 3.071563 2.526329 4.526027 1.523898 5.494946 0.000000 4.327436 3.531762 2.788702 4.174614 1.109434 2.178460 2.184617 2.802211 2.814249 3.342456 0.000000 3.309129 3.031394 3.580780 4.162904 1.109392 2.183419 2.178103 2.909191 2.795837 2.769005 1.775442 0.000000 3.978060 4.382549 2.794985 5.134226 2.181646 1.109517 2.762772 2.170282 4.217083 3.463382 2.566730 3.098545 0.000000 2.716840 3.854078 3.481795 5.225343 2.187778 1.106929 2.849074 2.192513 4.272296 2.776095 3.097789 2.512539 1.780716 0.000000 4.854527 5.400297 5.159656 2.696750 2.194141 2.810154 1.107072 4.317648 2.161926 4.744616 3.107598 2.550979 3.075423 2.645152 0.000000 5.590521 5.681949 4.632260 2.715596 2.180003 2.798987 1.111587 4.236382 2.176812 5.089120 2.532601 3.094642 2.535337 3.203940 1.777807 0.000000 2.530502 3.221512 2.122758 7.216801 3.532126 2.168077 4.732035 1.108912 6.068209 2.126081 3.821018 3.855563 2.473630 2.424401 4.899609 4.865925 0.000000 6.332947 5.643319 5.307459 2.186265 2.760676 4.209658 2.175151 5.247464 1.119095 5.595626 2.537969 3.059353 4.420650 4.779005 3.082111 2.551657 6.209691 0.000000 5.750678 5.453569 5.836355 2.101125 2.825457 4.246555 2.170891 5.365255 1.107406 5.356482 3.182315 2.593371 4.761381 4.438254 2.486912 3.086962 6.274989 1.784909 0.000000 3.862963 2.340985 1.022451 6.892767 3.292172 3.127921 4.744092 2.110684 5.504894 2.482960 2.719951 3.496930 3.537475 4.051994 5.447339 4.968869 2.946532 5.132665 5.677749 0.000000 4.493064 3.746804 1.019938 6.704512 3.332438 2.757893 4.490326 2.117466 5.513000 3.344382 2.831536 4.007486 2.585811 3.765157 5.190231 4.335221 2.609489 5.199395 5.981584 1.728034 0.000000 7.686866 7.629631 6.962204 1.025319 4.195461 5.223270 2.755395 6.646181 2.110395 7.249680 4.401469 4.713946 5.086441 5.470264 3.056455 2.552891 7.360587 2.551899 2.990804 7.090465 6.666979 0.000000 7.940199 7.747080 7.647003 1.024389 4.670562 5.952432 3.403211 7.282713 2.119277 7.558880 4.896178 4.812739 6.103625 6.127814 3.599584 3.709705 8.109065 2.605634 2.394467 7.589020 7.533834 1.697635 0.000000 0.995517 2.396178 4.366410 7.650180 4.346392 3.879905 5.544137 3.283198 6.417120 1.965579 4.905734 3.697907 4.895536 3.568104 5.419298 6.296778 3.475071 6.750327 6.006645 4.393903 5.279487 8.221385 8.287113 0.000000 C6H14N2O2 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 0 132.07639999999998 AuxInfo=1/0/N:5,7,6,9,8,10,4,3,1,2/CRV:6.3,10.1/rA:24OO1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s4s7;s1s2s8;s5;s5;s6;s6;s7;s7;s8;s9;s9;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.3216424 0.5005106 0.4767305 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= 3916 NPrTT= 19558 LenC2= 3662 LenP2D= 12712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.80D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.054067940796 -496.155020450784 -0.100952509988 -496.238051386285 -0.083030935501 -495.454976523073 0.783074863212 -496.269002483445 -0.814025960372 -496.350939294673 -0.081936811228 -496.352985125527 -0.002045830855 -496.353338623453 -0.000353497926 -496.353362323858 -0.000023700404 -496.353434491861 -0.000072168003 -496.353434063593 0.000000428268 -496.353434693167 -0.000000629574 -496.353434718093 -0.000000024926 -496.353434732458 -0.000000014365 -496.353434733286 -0.000000000827 -496.353434733310 -0.000000000024 -496.353434733314 -0.000000000004 -496.353434733 17 4.939511300919e+02 -2.250731994916e+03 7.149953491800e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35165222. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.69D-15 1.33D-09 XBig12= 9.75D+01 3.97D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.69D-15 1.33D-09 XBig12= 5.96D+01 2.15D+00. 72 vectors produced by pass 2 Test12= 4.69D-15 1.33D-09 XBig12= 4.03D-02 2.37D-02. 72 vectors produced by pass 3 Test12= 4.69D-15 1.33D-09 XBig12= 1.99D-05 5.57D-04. 32 vectors produced by pass 4 Test12= 4.69D-15 1.33D-09 XBig12= 1.11D-09 4.00D-06. 3 vectors produced by pass 5 Test12= 4.69D-15 1.33D-09 XBig12= 3.92D-14 2.29D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 323 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.804 -2.503 80.528 2.329 -0.945 80.220 118.276 -5.925 130.221 7.785 0.785 152.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT665S 2017-05-23T18:58:14.000+02:00 -18.81603 -18.77243 -13.97081 -13.96766 -10.04003 -9.94941 -9.91590 -9.90103 -9.89210 -9.88778 -1.02228 -0.94203 -0.80958 -0.79280 -0.71559 -0.67132 -0.62285 -0.56603 -0.53138 -0.52037 -0.46983 -0.44056 -0.42740 -0.42422 -0.40846 -0.40352 -0.39207 -0.37798 -0.36739 -0.35297 -0.33901 -0.32137 -0.30998 -0.29631 -0.28707 -0.28266 -0.27811 -0.23853 -0.17569 -0.16976 -0.05456 0.03267 0.06361 0.07169 0.09001 0.10319 0.11705 0.12119 0.13121 0.14517 0.14637 0.14870 0.15876 0.17630 0.18120 0.18585 0.19480 0.20934 0.21254 0.21825 0.23117 0.23599 0.24528 0.27394 0.28607 0.30407 0.31296 0.31973 0.33953 0.35958 0.37275 0.38681 0.39628 0.41387 0.42074 0.42624 0.44211 0.46186 0.47371 0.48990 0.50089 0.51321 0.53549 0.56360 0.59392 0.60936 0.62677 0.64652 0.69197 0.72767 0.76361 0.79259 0.80348 0.82979 0.84072 0.87178 0.91626 0.94570 0.95316 0.97172 0.98120 0.99623 1.01328 1.02454 1.02903 1.05244 1.06833 1.13625 1.14523 1.18331 1.20297 1.22138 1.27780 1.37617 1.42673 1.48432 1.62291 1.71050 22.39125 22.51628 22.58703 22.61909 22.65994 22.67870 31.47084 31.48769 41.45656 41.53209 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 O O N N C C C C C C H H H H H H H H H H H H H H -0.412275 -0.242458 -0.624103 -0.571393 -0.366810 -0.416656 -0.345475 -0.153185 -0.394033 0.153393 0.193695 0.208363 0.209398 0.229094 0.218637 0.177478 0.256510 0.178685 0.207898 0.310871 0.271484 0.258060 0.273290 0.379532 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.032743 -0.242458 -0.041748 -0.040043 0.035248 0.021835 0.050640 0.103325 -0.007450 0.153393 0.00000 -7.66906277e-01 2.14226272e-01 -9.93484887e-02 9.38037368e+01 -2.50254429e+00 8.05283982e+01 2.32930621e+00 -9.45197101e-01 8.02195043e+01 -22.8036 0.0005 0.0007 0.0008 6.0754 9.4087 44.9737 45.9160 61.3364 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 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 44.1095 45.2107 61.3016 89.6970 121.8842 133.3348 183.3993 222.3821 236.0045 274.9842 313.1404 345.9225 388.2581 450.7735 478.4686 524.9950 576.6474 598.9803 634.0129 718.5392 737.7030 781.8148 809.1258 889.8092 914.2977 976.8829 1029.3692 1049.2981 1054.1451 1073.1180 1092.1659 1116.3931 1153.5094 1183.0527 1212.5085 1225.7288 1262.9273 1266.3410 1284.7744 1291.5984 1294.3568 1335.2468 1360.8579 1385.7352 1388.1371 1458.6842 1463.5426 1476.7379 1492.9881 1603.5445 1639.0214 1665.8529 2862.3087 2954.4522 2961.8376 2968.8538 2982.0290 3005.0791 3009.7270 3036.9181 3051.9263 3453.9585 3496.6217 3516.2899 3581.6491 3639.1796 2.4042 3.0895 6.1910 3.2390 3.1599 2.0629 3.2657 1.3946 1.1315 2.5153 2.6475 3.1861 2.7754 2.8156 1.6436 2.4164 2.5012 1.2973 1.7481 3.9081 1.1278 1.3221 2.8856 1.7309 1.9309 1.8251 2.5505 3.0188 1.9635 2.1263 2.2051 1.9340 1.2898 2.0890 1.4992 1.4803 1.3654 1.4981 1.0535 1.3312 1.1469 1.3302 1.5220 1.5573 1.7286 1.0970 1.0707 1.0939 1.0902 1.3011 1.0943 3.8507 1.0716 1.0636 1.0614 1.0687 1.0764 1.0908 1.0911 1.1001 1.1022 1.0448 1.0449 1.0640 1.0975 1.1001 0.0028 0.0037 0.0137 0.0154 0.0277 0.0216 0.0647 0.0406 0.0371 0.1121 0.1530 0.2246 0.2465 0.3371 0.2217 0.3924 0.4900 0.2742 0.4140 1.1888 0.3616 0.4761 1.1131 0.8075 0.9510 1.0262 1.5923 1.9583 1.2856 1.4427 1.5497 1.4202 1.0112 1.7227 1.2986 1.3103 1.2831 1.4155 1.0245 1.3084 1.1321 1.3973 1.6607 1.7619 1.9625 1.3753 1.3512 1.4055 1.4318 1.9712 1.7321 6.2959 5.1725 5.4701 5.4861 5.5501 5.6394 5.8037 5.8233 5.9781 6.0488 7.3437 7.5271 7.7512 8.2951 8.5837 3.4502 2.0061 0.2036 1.5284 0.6770 1.2798 0.4458 22.7190 95.0168 2.7392 4.3683 0.5845 19.5702 144.0815 221.7143 3.9614 67.0786 205.0677 150.9704 22.5126 13.9824 1.4060 0.7063 1.4618 0.6849 2.5873 5.4839 149.7527 130.5527 15.5259 4.2218 20.3020 9.0633 5.3113 3.5178 1.2261 1.7063 7.6961 1.1899 11.7897 4.2531 0.9810 1.5110 17.6337 10.2110 2.4802 0.9090 7.8574 5.0770 141.6011 39.2732 137.9024 112.1523 9.7953 19.4697 35.8341 60.5402 26.3131 12.2393 6.5606 112.4215 1.6270 10.0936 27.3238 0.1762 13.0156 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.19 0.07 -0.07 -0.05 -0.07 -0.02 -0.04 -0.03 0.04 -0.02 -0.01 0.00 -0.03 0.03 0.03 -0.01 -0.06 0.01 -0.01 -0.10 -0.01 -0.02 -0.01 0.01 -0.05 0.17 0.05 0.03 -0.01 -0.02 -0.09 0.15 -0.07 0.00 0.11 0.17 -0.01 -0.09 -0.06 -0.01 -0.11 0.07 0.02 -0.30 0.17 0.01 -0.21 -0.26 -0.03 0.04 0.01 -0.10 0.40 -0.13 -0.05 0.27 0.33 -0.12 -0.05 0.03 -0.03 -0.02 0.02 -0.02 -0.11 -0.26 -0.05 0.15 0.08 0.21 0.06 -0.09 0.19 0.05 0.01 -0.02 0.02 0.02 -0.11 0.00 -0.01 -0.05 0.22 0.06 0.00 -0.18 -0.05 -0.01 -0.10 -0.03 -0.02 0.01 0.00 -0.03 -0.01 -0.01 -0.01 -0.07 -0.02 0.04 0.02 0.01 0.08 -0.30 0.05 -0.05 -0.26 -0.19 -0.06 -0.10 0.00 0.04 -0.07 -0.05 -0.12 0.15 -0.11 0.04 0.10 0.17 -0.03 0.02 0.00 0.13 -0.26 0.12 -0.12 -0.18 -0.23 -0.11 0.00 -0.01 -0.15 -0.03 -0.03 0.04 0.34 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