Gaussian 09 GINC-KIMIK2196 CBGUSER 000009958 EM64L-G09RevD.01 17-Apr-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 116.0737 0 1 AuxInfo=1/0/N:9,5,8,4,3,7,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17OOC3C3C3C3C3C3CHHHHHHHH/rB:;;s3;s3;s1s4;s2s6;s5s7;s3;s4;s5;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-35892.inp" -scrdir="/scratch/" chk=000009958.chk nprocshared=24 mem=100GB #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 000009958 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 5 5 6 7 8 9 9 9 6 16 7 17 4 5 9 6 10 8 11 7 8 12 13 14 15 1.3624 0.973 1.3621 0.9725 1.3949 1.3949 1.4912 1.3948 1.0874 1.3948 1.0867 1.3948 1.395 1.0867 1.0955 1.0945 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 4 4 5 3 3 6 3 3 8 1 1 4 2 2 6 5 5 7 3 3 3 13 13 14 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 16 17 5 9 9 6 10 10 8 11 11 4 7 7 6 8 8 7 12 12 13 14 15 14 15 15 108.3174 109.0154 119.998 119.9865 120.0154 120.0028 120.314 119.6831 119.9992 120.6965 119.3042 119.4686 120.5309 120.0004 120.5554 119.4451 119.9996 120.0 119.242 120.7579 111.0963 110.0735 111.2084 108.7285 106.9722 108.66 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 17 17 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 10 10 3 3 11 11 1 1 4 4 2 2 6 6 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 6 6 7 7 4 4 4 4 5 5 5 5 9 9 9 9 9 9 6 6 6 6 8 8 8 8 7 7 7 7 8 8 8 8 4 7 6 8 6 10 6 10 8 11 8 11 13 14 15 13 14 15 1 7 1 7 7 12 7 12 2 8 2 8 5 12 5 12 -179.9572 -0.0681 179.9953 0.0099 -0.0142 179.8711 -179.9873 -0.102 0.0 -179.8796 179.9731 0.0935 -31.9729 88.5171 -151.0059 148.054 -91.456 29.0211 179.9134 0.0237 0.0274 -179.8623 0.0047 -179.9706 179.886 -0.0893 0.1072 -179.9075 179.9957 -0.019 179.9902 -0.0349 0.0047 179.9797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 102 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2412 LenP2D= 8964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 5.09D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.01583 0.01997 0.02156 0.02156 0.02157 0.02157 0.02162 0.02164 0.02167 0.02189 0.02217 0.07032 0.07244 0.13570 0.15461 0.15965 0.16001 0.16078 0.16103 0.16400 0.16971 0.20042 0.21852 0.23458 0.24845 0.25654 0.26934 0.33773 0.34186 0.34242 0.34454 0.35131 0.35199 0.35506 0.39138 0.42470 0.42819 0.45289 0.46574 0.47921 0.51889 0.52615 0.53490 0.55032 RFO step: Lambda=-2.63608361D-07. 1 2 3 0.00113175 0.00000119 0.00000000 0.00000135 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.64488 1.87754 2.67905 1.86418 2.68444 2.67664 2.87208 2.65532 2.06979 2.67885 2.07007 2.68529 2.65391 2.07429 2.09015 2.09124 2.08557 1.89547 1.95248 2.07309 2.09665 2.11344 2.10560 2.11232 2.06526 2.11163 2.08896 2.08260 2.09700 2.09496 2.09122 1.98760 2.19425 2.10133 2.08350 2.09819 2.10149 1.94485 1.94269 1.94400 1.86856 1.88134 1.87893 3.14079 -0.00025 3.13157 -0.01019 0.00146 -3.13968 -3.13596 0.00608 -0.00154 3.13983 3.13585 -0.00597 -0.98513 1.09937 -3.08674 2.16073 -2.03796 0.05911 3.14154 -0.00060 -0.00049 3.14056 0.00074 3.14143 -3.14062 0.00007 -0.00093 3.14082 3.14121 -0.00022 -3.14126 0.00124 0.00015 -3.14054 0.00006 0.00002 0.00018 -0.00003 -0.00006 0.00003 0.00000 0.00007 -0.00003 -0.00001 0.00000 -0.00010 0.00004 -0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00002 0.00011 -0.00013 -0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00000 0.00006 -0.00010 0.00004 -0.00004 -0.00003 0.00007 -0.00004 0.00008 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00008 0.00002 0.00017 -0.00003 -0.00010 -0.00001 -0.00002 0.00010 -0.00008 -0.00006 0.00003 -0.00016 0.00003 -0.00007 -0.00001 -0.00010 0.00006 -0.00008 -0.00008 0.00005 0.00029 -0.00034 -0.00007 -0.00006 0.00013 0.00004 -0.00004 0.00000 0.00010 -0.00011 0.00001 0.00011 -0.00019 0.00008 -0.00010 -0.00013 0.00023 -0.00011 0.00024 0.00011 0.00018 -0.00037 -0.00006 0.00016 0.00009 0.00055 0.00046 -0.00038 -0.00040 -0.00128 -0.00129 0.00041 0.00025 0.00132 0.00116 0.00359 0.00391 0.00407 0.00267 0.00298 0.00314 0.00004 0.00011 0.00005 0.00013 -0.00017 -0.00008 -0.00001 0.00008 0.00013 0.00021 0.00005 0.00014 -0.00001 -0.00010 -0.00011 -0.00020 0.00011 0.00004 0.00021 -0.00002 -0.00012 0.00017 -0.00001 0.00009 -0.00002 -0.00005 -0.00001 -0.00015 0.00009 -0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00012 0.00003 0.00030 -0.00033 -0.00007 0.00002 0.00005 0.00004 -0.00007 0.00004 -0.00002 -0.00002 0.00003 0.00009 -0.00020 0.00010 -0.00013 -0.00005 0.00017 -0.00032 0.00061 -0.00032 0.00007 -0.00004 0.00001 -0.00006 0.00020 0.00115 0.00135 0.00017 -0.00028 0.00052 0.00007 -0.00042 0.00041 -0.00078 0.00006 -0.00173 -0.00145 -0.00124 -0.00137 -0.00109 -0.00088 0.00017 -0.00009 0.00061 0.00035 0.00060 0.00033 -0.00023 -0.00051 0.00021 0.00001 0.00047 0.00027 -0.00074 -0.00046 -0.00052 -0.00024 0.00019 0.00006 0.00038 -0.00005 -0.00022 0.00017 -0.00003 0.00020 -0.00010 -0.00011 0.00001 -0.00031 0.00012 -0.00009 -0.00002 -0.00010 0.00003 -0.00008 -0.00020 0.00008 0.00059 -0.00067 -0.00015 -0.00004 0.00018 0.00007 -0.00011 0.00004 0.00009 -0.00013 0.00004 0.00020 -0.00039 0.00018 -0.00023 -0.00018 0.00041 -0.00043 0.00085 -0.00021 0.00025 -0.00041 -0.00005 0.00010 0.00029 0.00170 0.00181 -0.00021 -0.00068 -0.00076 -0.00123 -0.00001 0.00066 0.00054 0.00122 0.00186 0.00246 0.00282 0.00130 0.00190 0.00226 0.00020 0.00001 0.00066 0.00047 0.00043 0.00024 -0.00024 -0.00043 0.00033 0.00022 0.00052 0.00041 -0.00075 -0.00056 -0.00063 -0.00044 2.64506 1.87760 2.67944 1.86413 2.68422 2.67681 2.87205 2.65552 2.06969 2.67875 2.07008 2.68498 2.65402 2.07420 2.09013 2.09114 2.08560 1.89539 1.95228 2.07317 2.09724 2.11277 2.10545 2.11228 2.06545 2.11170 2.08885 2.08264 2.09709 2.09484 2.09126 1.98780 2.19387 2.10152 2.08328 2.09801 2.10190 1.94442 1.94353 1.94380 1.86880 1.88093 1.87887 3.14089 0.00004 3.13327 -0.00838 0.00125 -3.14036 -3.13672 0.00485 -0.00155 3.14049 3.13639 -0.00476 -0.98326 1.10182 -3.08392 2.16203 -2.03606 0.06137 -3.14144 -0.00059 0.00017 3.14103 0.00117 -3.14151 -3.14087 -0.00036 -0.00060 3.14105 -3.14146 0.00019 3.14118 0.00068 -0.00048 -3.14098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000041 0.005273 0.001132 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.213714e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 3 4 4 5 5 6 7 8 9 9 9 6 16 7 17 4 5 9 6 10 8 11 7 8 12 13 14 15 1.3996 0.9935 1.4177 0.9865 1.4205 1.4164 1.5198 1.4051 1.0953 1.4176 1.0954 1.421 1.4044 1.0977 1.1061 1.1066 1.1036 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 7 4 4 5 3 3 6 3 3 8 1 1 4 2 2 6 5 5 7 3 3 3 13 13 14 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 16 17 5 9 9 6 10 10 8 11 11 4 7 7 6 8 8 7 12 12 13 14 15 14 15 15 108.6025 111.869 118.7792 120.1293 121.091 120.642 121.0271 118.3309 120.9873 119.6886 119.3241 120.1495 120.0325 119.8179 113.8809 125.7215 120.3976 119.3759 120.2176 120.4065 111.4315 111.3077 111.3833 107.0605 107.7929 107.6545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 16 16 17 17 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 10 10 3 3 11 11 1 1 4 4 2 2 6 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 6 6 7 7 4 4 4 4 5 5 5 5 9 9 9 9 9 9 6 6 6 6 8 8 8 8 7 7 7 7 8 8 8 4 7 6 8 6 10 6 10 8 11 8 11 13 14 15 13 14 15 1 7 1 7 7 12 7 12 2 8 2 8 5 12 5 179.9541 -0.0144 179.426 -0.584 0.0839 -179.8905 -179.6774 0.3482 -0.0881 179.8988 179.6708 -0.3423 -56.4435 62.9892 -176.8574 123.8008 -116.7665 3.3869 -180.003 -0.0345 -0.0279 179.9406 0.0425 -180.0092 -179.9445 0.0039 -0.0534 179.956 -180.022 -0.0126 180.0193 0.071 0.0087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:9,5,8,4,3,7,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17OOC3C3C3C3C3C3CHHHHHHHH/rB:;;s3;s3;s1s4;s2s6;s5s7;s3;s4;s5;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.779292 0.000000 3.655635 4.151796 0.000000 2.381447 3.663727 1.394936 0.000000 4.152127 3.655196 1.394861 2.416011 0.000000 1.362363 2.394205 2.416052 1.394842 2.789804 0.000000 2.394159 1.362079 2.789761 2.415876 2.416083 1.394765 0.000000 3.663957 2.381063 2.415944 2.789691 1.394842 2.416011 1.395010 0.000000 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0.72251 0.01112 0.22972 0.12377 0.14515 0.12017 -0.01980 -0.63311 0.37503 -0.50073 -0.37613 -0.03142 -0.04184 0.00081 -0.01485 -0.60192 0.34917 -0.00301 -0.00073 -0.00299 -0.00543 0.00688 -0.00630 0.00219 -0.03282 -0.00014 0.00049 0.00005 -0.00099 0.00127 -0.00074 0.00031 0.00095 0.00026 0.00036 0.01066 0.00063 -0.01027 0.01790 -0.01355 -0.04875 -0.05385 0.01642 0.08633 0.01595 -0.03675 0.05868 0.00999 0.00135 -0.00283 0.02948 -0.06226 -0.00134 0.00247 0.03238 0.06148 -0.00093 0.00020 0.00082 0.00370 -0.00440 1.12293 -0.88853 0.08212 -0.38481 -0.10752 -0.01032 -0.11488 -0.09535 0.11688 -0.21283 -0.24621 0.61303 -0.61628 0.89899 -0.00239 0.01229 0.01229 -0.16267 0.14591 -0.11044 -0.13979 -0.50879 -0.02991 0.06480 -0.17880 -0.02247 -0.08429 0.09936 -0.23795 0.13186 -0.04064 -0.30040 0.01463 -0.36417 0.04806 -0.28307 0.10345 0.11908 -0.22133 -0.65302 -0.13526 0.42164 0.12408 -0.52830 0.42821 -1.80172 -0.21755 -0.64042 -0.68506 0.41343 -0.31595 -0.31439 -0.18848 0.05238 0.35466 0.45698 0.46424 -0.05892 -0.20777 0.04181 0.19854 -0.22471 -0.00923 -0.02554 0.03993 0.04598 -0.03789 0.05139 -0.00664 -0.01162 -0.00394 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 1.13223 0.85950 0.94674 0.88466 1.01332 1.15790 1.31426 0.20034 0.39208 0.52220 1.13217 0.85960 0.93781 0.88152 1.09207 1.07885 1.32988 0.32617 0.28437 0.53267 1.17435 0.81406 0.75851 0.33663 0.91179 0.92241 0.77450 -0.15247 -0.28255 0.20952 1.17428 0.81405 0.74681 0.53819 0.90549 0.94718 0.80454 0.13201 0.20336 0.25192 1.17432 0.81408 0.74875 0.52514 0.92026 0.92970 0.79282 0.15514 0.12286 0.24943 1.17432 0.81399 0.77456 0.25305 0.90116 0.84196 0.84552 -0.01510 0.01093 0.20044 1.17426 0.81403 0.76763 0.26529 0.77685 0.95685 0.87078 0.02059 -0.01076 0.21586 1.17429 0.81411 0.74639 0.51221 0.92975 0.91428 0.81184 0.08729 0.11333 0.28010 1.17415 0.81431 0.72588 0.71472 0.88663 0.93730 0.93106 0.14822 0.24586 0.23277 0.51493 0.22430 0.52041 0.24279 0.51908 0.26521 0.51408 0.26118 0.51258 0.25190 0.51434 0.26387 0.48628 0.13721 0.48725 0.14246 -0.1861 -2.6549 0.0477 2.6618 -45.6989 -48.6118 -56.2362 5.2945 0.0608 -0.0091 4.4834 1.5705 -6.0539 5.2945 0.0608 -0.0091 -19.7051 -24.0456 0.8532 -9.7124 -6.0239 -0.0296 -4.0727 2.4134 -0.6134 0.1129 -974.0293 -446.2355 -64.5709 -11.5995 -0.9412 40.2652 -1.0647 2.8122 0.3854 -200.9494 -182.6726 -96.4394 0.8604 -2.1475 -1.5138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,5,8,4,3,7,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17OOC3C3C3C3C3C3CHHHHHHHH/rB:;;s3;s3;s1s4;s2s6;s5s7;s3;s4;s5;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.696750 0.000000 3.733322 4.247994 0.000000 2.430808 3.685515 1.420542 0.000000 4.218406 3.776840 1.416417 2.441629 0.000000 1.399608 2.379116 2.454997 1.405135 2.818802 0.000000 2.443136 1.417693 2.835748 2.445264 2.436190 1.420994 0.000000 3.727181 2.511377 2.466437 2.830317 1.417588 2.451751 1.404386 0.000000 4.978931 5.766881 1.519839 2.548584 2.557240 3.843864 4.355564 3.863355 0.000000 2.639388 4.531918 2.195803 1.095287 3.444639 2.152856 3.428038 3.925279 2.773591 0.000000 5.313825 4.676909 2.177881 3.436612 1.095433 3.914227 3.425325 2.174986 2.766037 4.357021 0.000000 4.616816 2.795140 3.458856 3.927982 2.186480 3.449054 2.176610 1.097668 4.742398 5.022935 2.506524 0.000000 5.169845 6.243055 2.182141 2.850441 3.312397 4.187848 4.870359 4.529108 1.106059 2.791715 3.568846 5.441559 0.000000 5.213712 6.238409 2.181029 2.892260 3.271251 4.213183 4.864237 4.495772 1.106637 2.872243 3.504391 5.394701 1.779386 0.000000 5.876827 6.282767 2.179694 3.468675 2.660945 4.633473 4.870919 4.075977 1.103636 3.843471 2.408226 4.762384 1.785332 1.784224 0.000000 0.993550 2.143320 4.412604 3.243269 4.630381 1.957865 2.444836 3.843636 5.769519 3.601635 5.706275 4.555817 6.019743 6.052639 6.590125 0.000000 3.681599 0.986480 4.763291 4.437673 4.014579 3.236806 2.006205 2.614780 6.270802 5.367398 4.750354 2.485681 6.811749 6.795773 6.643278 3.103638 0.000000 3.0664731 1.2695812 0.9029730 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2409 LenP2D= 8903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 5.73D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -421.248621586042 -421.300595219788 -0.051973633746 -421.421393513329 -0.120798293541 -421.435997446034 -0.014603932705 -421.442889367756 -0.006891921723 -421.443647309370 -0.000757941613 -421.443657595273 -0.000010285904 -421.443662373759 -0.000004778486 -421.443634388604 0.000027985155 -421.443634382533 0.000000006071 -421.443634490409 -0.000000107876 -421.443634508316 -0.000000017907 -421.443634511555 -0.000000003240 -421.443634511625 -0.000000000070 -421.443634511638 -0.000000000014 -421.443634511638 0.000000000001 -421.443634512 16 4.200780538675e+02 -1.843859775869e+03 5.728229963135e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17086245. IVT= 55472 IEndB= 55472 NGot= 13421772800 MDV= 13405634373 LenX= 13405634373 LenY= 13405622696 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.32034092e-02 -1.04450867e+00 1.87528031e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.009186853 0.025561230 -0.000098989 -0.039450021 0.014035184 -0.000127154 0.009840461 0.002101613 -0.002510317 -0.001332223 0.004609777 0.000097091 0.001087657 -0.011393159 0.000066597 0.009633365 -0.000730291 0.000825106 0.028989199 -0.017810674 -0.000036866 0.006488266 -0.002757539 0.000735049 0.007787887 0.002241507 -0.003080279 -0.001063338 0.005205248 -0.000383062 0.005088215 -0.003294525 -0.000412859 -0.004401876 -0.007517160 -0.000112984 0.002551931 0.005864431 -0.000587314 0.006346526 0.001779398 0.006084121 0.004361366 -0.004473242 -0.000403161 -0.018889271 -0.001946276 -0.000038836 -0.007851292 -0.011475521 -0.000016143 0.039450021 0.009887305 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -421.453765792895 -421.454093441203 -0.000327648308 -421.454091967894 0.000001473310 -421.454093833023 -0.000001865129 -421.454040435179 0.000053397844 -421.454040479021 -0.000000043842 -421.454040488566 -0.000000009545 -421.454040519640 -0.000000031074 -421.454040521591 -0.000000001950 -421.454040521597 -0.000000000007 -421.454040521604 -0.000000000007 -421.454040521608 -0.000000000004 -421.454040522 12 4.194091698755e+02 -1.829126372477e+03 5.659244606861e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17085150. IVT= 55472 IEndB= 55472 NGot= 13421772800 MDV= 13405634373 LenX= 13405634373 LenY= 13405622696 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.805620 -18.782841 -9.966493 -9.962121 -9.911874 -9.911795 -9.900238 -9.897751 -9.888635 -0.984872 -0.956039 -0.775164 -0.695923 -0.673794 -0.621251 -0.567154 -0.545628 -0.500187 -0.469109 -0.426888 -0.406507 -0.390241 -0.378653 -0.360665 -0.356724 -0.334964 -0.320613 -0.310510 -0.308262 -0.293864 -0.274665 -0.208555 -0.182168 -0.032476 -0.017024 0.012450 0.069795 0.096846 0.105136 0.106879 0.133777 0.151284 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0.911500 1.844764 1.429657 1.100537 1.454690 1.228540 1.323813 1.373273 1.206911 1.368932 1.645073 2.098342 2.043754 1.463932 2.189881 1.789438 1.505857 1.795356 2.458441 2.459473 1.498343 2.274206 1.548898 1.997599 2.503614 2.087490 3.423203 2.266197 2.603025 2.598063 2.447302 2.286308 2.647438 2.361959 3.132990 3.137916 3.144042 2.775664 3.069629 2.937064 2.629562 2.931091 2.529888 2.700856 2.779546 2.812105 2.591625 2.578531 2.640595 2.881443 4.993476 5.109410 57.409060 57.411323 57.408451 57.400311 57.383845 57.396737 57.382722 105.846159 105.845040 4.194091698755D+02 PT657.100S 2017-04-17T04:54:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C H H H H H H H H -0.423227 -0.455114 0.533261 -0.517828 -0.432504 0.199163 0.148622 -0.383598 -0.810894 0.260766 0.236806 0.215705 0.224740 0.235518 0.221784 0.376509 0.370289 0.00000 -9.91179 -9.90024 -9.89775 -9.88863 -0.98487 -0.95604 -0.77516 -0.69592 -0.67379 -0.62125 -0.56715 -0.54563 -0.50019 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94 95 96 97 98 99 100 101 102 103 104 105 106 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 -18.80562 -18.78284 -9.96649 -9.96212 -9.91187 -9.91179 -9.90024 -9.89775 -9.88863 -0.98487 -0.95604 -0.77516 -0.69592 -0.67379 -0.62125 -0.56715 -0.54563 -0.50019 -0.46911 -0.42689 -0.40651 -0.39024 -0.37865 -0.36067 -0.35672 -0.33496 -0.32061 -0.31051 -0.30826 -0.29386 -0.27467 -0.20855 -0.18217 -0.03248 -0.01702 0.01245 0.06979 0.09685 0.10514 0.10688 0.13378 0.15128 0.15843 0.16297 0.17202 0.18523 0.19585 0.21879 0.23173 0.25211 0.27317 0.28512 0.29732 0.31113 0.33930 0.34540 0.35087 0.37408 0.37690 0.38456 0.40359 0.40950 0.41335 0.42620 0.43485 0.43638 0.48918 0.50027 0.51580 0.55961 0.56815 0.62573 0.64839 0.64956 0.69817 0.70971 0.74487 0.76103 0.77314 0.86035 0.87648 0.89869 0.92933 0.96490 0.98896 1.00874 1.02358 1.06902 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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 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 1.13230 0.85946 0.94780 0.90007 1.00146 1.14455 1.31060 0.21597 0.40041 0.52835 1.13225 0.85954 0.93953 0.90082 1.04076 1.09383 1.33088 0.32180 0.32595 0.54513 1.17442 0.81410 0.75701 0.37749 0.89719 0.90913 0.76649 -0.15025 -0.25569 0.21204 1.17432 0.81409 0.74587 0.55635 0.89646 0.94114 0.79901 0.09369 0.18728 0.25488 1.17438 0.81412 0.74926 0.54222 0.90738 0.91969 0.78825 0.15791 0.12221 0.26030 1.17440 0.81401 0.77231 0.30324 0.88576 0.83256 0.83033 -0.02045 0.01264 0.20638 1.17437 0.81406 0.76559 0.31985 0.74718 0.94382 0.86200 0.00114 0.00794 0.22559 1.17433 0.81417 0.74589 0.51524 0.91165 0.91518 0.80605 0.05174 0.11312 0.27686 1.17420 0.81433 0.72352 0.73176 0.87193 0.93247 0.92506 0.15116 0.25096 0.23073 0.51122 0.23579 0.51625 0.25361 0.51297 0.26893 0.50838 0.26248 0.50798 0.26140 0.51148 0.26727 0.47305 0.14462 0.47956 0.14973 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C H H H H H H H H -0.440967 -0.490506 0.498082 -0.463093 -0.435721 0.188816 0.138463 -0.324233 -0.806118 0.252987 0.230139 0.218099 0.229139 0.230625 0.221247 0.382334 0.370708 0.00000 -9.61484164e-02 -1.07973001e+00 -4.43208910e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2444 -2.7444 -0.1127 2.7576 -43.7942 -48.8844 -56.7946 6.4885 0.2293 0.2745 6.0302 0.9401 -6.9702 6.4885 0.2293 0.2745 -25.2593 -22.3311 -0.4154 -9.2752 -9.4444 -0.6344 -4.3581 3.5546 -1.5932 -0.1031 -982.0232 -451.8246 -66.4573 6.7297 3.7585 39.7643 -6.9870 4.7481 -8.8510 -205.5591 -193.9277 -97.2202 -0.1371 1.9227 1.5383 0 -421.4540405 3.943E-9 7.474E-5 4.483282,0.69891,-5.182192,4.8240161,0.1704684,0.2041202 C01 [X(C7H8O2)] -0.0961484 -1.07973 -0.0443209 @ -0.000047143 0.000025511 -0.000005864 -0.000186278 -0.000102879 -0.000060566 -0.000070569 0.000168476 0.000004319 0.000067094 0.000005397 -0.000037987 0.000021012 -0.000036612 -0.000046866 -0.000010669 -0.000152499 0.000018014 0.000224076 0.000260874 0.000026752 -0.000082259 -0.000118219 -0.000008485 -0.000020291 -0.000007405 0.000099513 0.000006485 -0.000038893 0.000026104 0.000012796 0.000008487 0.000025900 0.000061561 0.000014583 0.000010885 -0.000010394 -0.000026627 -0.000025592 0.000033846 -0.000015281 -0.000039572 0.000004781 0.000018334 -0.000028083 -0.000025461 -0.000017448 0.000004330 0.000021412 0.000014200 0.000037200 116.0737 AuxInfo=1/0/N:9,5,8,4,3,7,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17OOC3C3C3C3C3C3CHHHHHHHH/rB:;;s3;s3;s1s4;s2s6;s5s7;s3;s4;s5;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000009958 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:9,5,8,4,3,7,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17OOC3C3C3C3C3C3CHHHHHHHH/rB:;;s3;s3;s1s4;s2s6;s5s7;s3;s4;s5;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11847.inp" -scrdir="/scratch/" chk=000009958-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 000009958 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 (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| 0.000252 0.000078 0.045889 0.012936 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.400404e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 422.3386977483 106 248 106 33 33 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,5,8,4,3,7,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17OOC3C3C3C3C3C3CHHHHHHHH/rB:;;s3;s3;s1s4;s2s6;s5s7;s3;s4;s5;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.696750 0.000000 3.733321 4.247994 0.000000 2.430808 3.685516 1.420542 0.000000 4.218406 3.776840 1.416417 2.441629 0.000000 1.399607 2.379117 2.454997 1.405135 2.818803 0.000000 2.443136 1.417694 2.835748 2.445264 2.436190 1.420994 0.000000 3.727180 2.511378 2.466437 2.830317 1.417587 2.451751 1.404386 0.000000 4.978931 5.766881 1.519839 2.548584 2.557240 3.843864 4.355563 3.863354 0.000000 2.639389 4.531919 2.195803 1.095286 3.444639 2.152856 3.428038 3.925278 2.773590 0.000000 5.313826 4.676910 2.177882 3.436613 1.095433 3.914228 3.425325 2.174986 2.766037 4.357021 0.000000 4.616817 2.795141 3.458856 3.927983 2.186480 3.449055 2.176610 1.097669 4.742398 5.022935 2.506524 0.000000 5.169844 6.243056 2.182140 2.850440 3.312397 4.187847 4.870359 4.529107 1.106059 2.791714 3.568846 5.441559 0.000000 5.213712 6.238410 2.181029 2.892260 3.271252 4.213183 4.864237 4.495772 1.106637 2.872243 3.504391 5.394701 1.779386 0.000000 5.876827 6.282768 2.179694 3.468675 2.660946 4.633473 4.870919 4.075976 1.103637 3.843471 2.408225 4.762385 1.785332 1.784225 0.000000 0.993550 2.143320 4.412604 3.243269 4.630381 1.957864 2.444836 3.843635 5.769518 3.601635 5.706275 4.555817 6.019742 6.052639 6.590125 0.000000 3.681599 0.986479 4.763291 4.437673 4.014579 3.236807 2.006205 2.614780 6.270802 5.367398 4.750355 2.485681 6.811749 6.795774 6.643278 3.103638 0.000000 C7H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,5,8,4,3,7,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17OOC3C3C3C3C3C3CHHHHHHHH/rB:;;s3;s3;s1s4;s2s6;s5s7;s3;s4;s5;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;; 3.0664727 1.2695813 0.9029730 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= 2485 NPrTT= 12774 LenC2= 2409 LenP2D= 8903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 5.73D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -421.275091674898 -421.317357737582 -0.042266062685 -421.432065505727 -0.114707768144 -421.446218281006 -0.014152775280 -421.453234346675 -0.007016065668 -421.454092632038 -0.000858285363 -421.454107720184 -0.000015088146 -421.454112507419 -0.000004787235 -421.454029751100 0.000082756318 -421.454029701589 0.000000049512 -421.454029837566 -0.000000135977 -421.454029849935 -0.000000012369 -421.454029853231 -0.000000003296 -421.454029853281 -0.000000000050 -421.454029853290 -0.000000000009 -421.454029853290 0.000000000001 -421.454029853 16 4.194092274325e+02 -1.829126458556e+03 5.659245035214e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17083418. IVT= 53740 IEndB= 53740 NGot= 402653184 MDV= 386516489 LenX= 386516489 LenY= 386504812 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17078153. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.46D-15 1.85D-09 XBig12= 2.36D+02 1.06D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.46D-15 1.85D-09 XBig12= 6.06D+01 1.28D+00. 51 vectors produced by pass 2 Test12= 4.46D-15 1.85D-09 XBig12= 3.35D-01 6.78D-02. 51 vectors produced by pass 3 Test12= 4.46D-15 1.85D-09 XBig12= 1.22D-04 1.70D-03. 34 vectors produced by pass 4 Test12= 4.46D-15 1.85D-09 XBig12= 1.61D-08 1.91D-05. 5 vectors produced by pass 5 Test12= 4.46D-15 1.85D-09 XBig12= 1.66D-12 2.42D-07. 2 vectors produced by pass 6 Test12= 4.46D-15 1.85D-09 XBig12= 4.92D-16 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 245 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.235 1.004 90.416 -0.064 -0.032 39.029 214.497 -6.976 186.579 -0.043 -0.069 56.789 (Enter /mnt/data/applications/G09/g09/l716.exe) PT333.500S 2017-04-17T04:55:46.000+02:00 -18.80562 -18.78284 -9.96649 -9.96212 -9.91187 -9.91179 -9.90024 -9.89775 -9.88864 -0.98487 -0.95604 -0.77516 -0.69592 -0.67379 -0.62125 -0.56715 -0.54563 -0.50018 -0.46911 -0.42689 -0.40651 -0.39024 -0.37865 -0.36067 -0.35672 -0.33496 -0.32061 -0.31051 -0.30826 -0.29386 -0.27466 -0.20856 -0.18217 -0.03247 -0.01702 0.01245 0.06980 0.09685 0.10514 0.10688 0.13378 0.15129 0.15843 0.16297 0.17202 0.18523 0.19586 0.21879 0.23173 0.25211 0.27317 0.28512 0.29733 0.31114 0.33930 0.34541 0.35087 0.37408 0.37690 0.38457 0.40359 0.40950 0.41340 0.42620 0.43485 0.43638 0.48918 0.50026 0.51580 0.55961 0.56816 0.62573 0.64838 0.64956 0.69817 0.70971 0.74486 0.76103 0.77314 0.86035 0.87648 0.89869 0.92933 0.96490 0.98896 1.00874 1.02358 1.06902 1.09646 1.10624 1.12866 1.17840 1.25817 1.29380 1.41644 1.69363 1.74802 22.26223 22.52884 22.57769 22.61521 22.65534 22.68897 22.77970 41.50173 41.53140 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C H H H H H H H H -0.440973 -0.490505 0.498066 -0.463079 -0.435702 0.188851 0.138424 -0.324235 -0.806110 0.252986 0.230127 0.218105 0.229138 0.230623 0.221242 0.382333 0.370709 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.058640 -0.119797 0.498066 -0.210092 -0.205575 0.188851 0.138424 -0.106131 -0.125106 0.00000 1.16034158e-01 1.07868811e+00 -2.14375065e-03 1.12235471e+02 1.00426275e+00 9.04160350e+01 -6.41785933e-02 -3.19213452e-02 3.90286432e+01 -11.5360 0.0005 0.0006 0.0011 6.9767 13.2908 48.5560 142.6492 212.7875 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 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 48.4800 142.6488 212.7841 261.9110 275.3008 290.0761 343.9802 427.7997 434.0428 487.4265 491.2108 568.2668 586.6055 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