Gaussian 09 GINC-KIMIK2035 CBGUSER 000070740 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 114.081 0 1 AuxInfo=1/0/N:8,6,7,4,5,9,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.1/rA:14ON1C3C3C3C3C3C3C2HHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13671.inp" -scrdir="/scratch/" chk=000070740.chk nprocshared=4 mem=7GB #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 000070740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 4 4 5 5 6 6 7 7 8 3 9 9 4 5 6 10 7 11 8 12 8 13 14 1.361 1.3374 1.1608 1.3949 1.3947 1.3949 1.0869 1.3949 1.0867 1.3949 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 4 5 5 6 10 10 7 11 11 8 12 12 8 13 13 7 14 14 115.2679 120.0036 119.9993 119.9971 120.0028 120.9534 119.0403 120.0057 120.3562 119.6382 119.9982 120.0127 119.9889 119.9973 120.01 119.9927 119.999 119.999 120.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 1 1 9 9 2 2 10 10 -1 -2 180.152 estimate D2E/DX2|estimate D2E/DX2 179.5412 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 9 9 1 1 5 5 1 1 4 4 3 3 10 10 3 3 11 11 4 4 12 12 5 5 13 13 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 4 5 6 10 6 10 7 11 7 11 8 12 8 12 8 13 8 13 7 14 7 14 6 14 6 14 -59.9996 120.0517 -179.948 -0.6328 0.0006 179.3158 179.9564 -0.0373 0.0078 -179.9859 -0.009 179.844 -179.3373 0.5157 -0.0078 -179.9949 179.986 -0.0012 0.009 179.9674 -179.844 0.1143 -0.0006 -179.959 179.9865 0.0282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 100 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 14 14 14 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= 2080 NPrTT= 10935 LenC2= 2010 LenP2D= 7643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 8.97D-04 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00542 0.02083 0.02157 0.02157 0.02157 0.02158 0.02159 0.02163 0.02187 0.02370 0.05815 0.09405 0.14600 0.15496 0.16001 0.16004 0.16065 0.16269 0.19897 0.22038 0.22071 0.24997 0.33028 0.35186 0.35244 0.35268 0.35270 0.35651 0.42332 0.42711 0.46235 0.46586 0.46658 0.49596 0.55038 1.24180 RFO step: Lambda=-3.60687658D-07. 1 2 3 0.00101760 0.00000127 0.00000000 0.00000126 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 2.74661 2.50364 2.26625 2.65709 2.65533 2.67285 2.07039 2.66868 2.06641 2.67147 2.06905 2.67479 2.06885 2.06862 2.08909 2.13122 2.00046 2.15151 2.05520 2.11447 2.11352 2.05955 2.09355 2.13009 2.10455 2.08067 2.09797 2.10160 2.08354 2.09805 2.09397 2.09437 2.09485 3.22020 3.14201 0.00041 -3.14130 3.14148 0.00000 0.00001 -3.14147 -3.14154 -0.00014 -0.00006 3.14134 0.00003 3.14140 3.14151 -0.00031 0.00007 -3.14145 -3.14132 0.00034 -0.00001 3.14153 -3.14138 0.00016 -0.00004 -3.14159 3.14149 -0.00006 0.00010 -0.00036 -0.00008 -0.00005 -0.00004 -0.00003 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00002 -0.00005 0.00007 -0.00004 0.00000 0.00005 -0.00005 0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00015 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00005 -0.00008 0.00003 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00026 -0.00097 0.00110 0.00077 -0.00027 -0.00021 0.00009 0.00015 0.00037 0.00023 0.00003 -0.00011 -0.00001 -0.00002 -0.00007 -0.00008 -0.00024 -0.00001 -0.00009 0.00013 -0.00019 -0.00001 -0.00018 0.00000 0.00031 0.00014 0.00009 -0.00009 0.00025 -0.00077 0.00008 -0.00008 -0.00007 -0.00005 -0.00004 -0.00003 -0.00005 -0.00005 -0.00001 -0.00007 -0.00001 -0.00002 0.00037 -0.00020 -0.00022 0.00042 -0.00024 -0.00015 0.00039 -0.00029 0.00000 0.00029 -0.00002 0.00011 -0.00008 0.00002 -0.00002 0.00000 0.00013 -0.00011 -0.00002 0.00206 0.00025 -0.00007 0.00042 0.00054 0.00050 0.00000 -0.00004 -0.00065 -0.00042 -0.00015 0.00008 -0.00004 0.00002 0.00000 0.00006 0.00034 -0.00003 0.00011 -0.00026 0.00024 -0.00001 0.00017 -0.00007 -0.00039 -0.00015 -0.00002 0.00023 0.00034 -0.00074 0.00008 -0.00010 -0.00008 -0.00004 -0.00004 -0.00004 -0.00005 -0.00006 -0.00001 -0.00007 -0.00001 -0.00002 0.00030 -0.00014 -0.00030 0.00044 -0.00027 -0.00011 0.00038 -0.00030 0.00001 0.00029 -0.00001 0.00009 -0.00008 0.00001 -0.00001 0.00000 0.00013 -0.00011 -0.00002 0.00232 -0.00073 0.00103 0.00119 0.00026 0.00029 0.00009 0.00011 -0.00028 -0.00019 -0.00012 -0.00003 -0.00005 0.00000 -0.00008 -0.00002 0.00011 -0.00004 0.00002 -0.00013 0.00005 -0.00002 -0.00001 -0.00008 -0.00008 -0.00001 0.00007 0.00014 2.74695 2.50290 2.26632 2.65699 2.65525 2.67280 2.07035 2.66864 2.06635 2.67141 2.06904 2.67472 2.06884 2.06859 2.08939 2.13108 2.00016 2.15195 2.05493 2.11436 2.11390 2.05925 2.09356 2.13038 2.10454 2.08076 2.09789 2.10162 2.08353 2.09804 2.09409 2.09426 2.09483 3.22253 3.14129 0.00144 -3.14011 -3.14144 0.00029 0.00010 -3.14136 3.14137 -0.00033 -0.00018 3.14131 -0.00002 3.14141 3.14143 -0.00033 0.00018 -3.14149 -3.14130 0.00021 0.00004 3.14151 -3.14139 0.00009 -0.00012 3.14159 3.14156 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000358 0.000057 0.004346 0.001018 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.349039e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 4 4 5 5 6 6 7 7 8 3 9 9 4 5 6 10 7 11 8 12 8 13 14 1.4534 1.3249 1.1992 1.4061 1.4051 1.4144 1.0956 1.4122 1.0935 1.4137 1.0949 1.4154 1.0948 1.0947 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 3 1 1 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 4 5 5 6 10 10 7 11 11 8 12 12 8 13 13 7 14 14 119.6958 122.1102 114.6177 123.2722 117.7542 121.15 121.0957 118.0035 119.9515 122.045 120.5818 119.2136 120.2046 120.4129 119.3779 120.2092 119.9754 119.9985 120.0261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 1 9 2 10 -1 184.5041 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 9 9 1 1 5 5 1 1 4 4 3 3 10 10 3 3 11 11 4 4 12 12 5 5 13 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 4 5 6 10 6 10 7 11 7 11 8 12 8 12 8 13 8 13 7 14 7 14 6 14 6 0.0232 -179.9831 -180.0065 0.0001 0.0003 -179.993 180.003 -0.0083 -0.0034 179.9853 0.0018 179.9891 179.9952 -0.0175 0.0043 -179.992 -179.9842 0.0195 -0.0008 179.9966 -179.9881 0.0094 -0.0023 180.0003 179.994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.081 AuxInfo=1/0/N:8,6,7,4,5,9,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.1/rA:14ON1C3C3C3C3C3C3C2HHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;; 0.000000 2.498233 0.000000 1.361036 3.319163 0.000000 2.386806 3.691420 1.394891 0.000000 2.386626 4.369792 1.394742 2.415858 0.000000 3.658578 4.931039 2.416024 1.394854 2.789687 0.000000 3.658477 5.457420 2.415951 2.789684 1.394878 2.415992 0.000000 4.150792 5.691518 2.789756 2.415951 2.415978 1.394871 1.394891 0.000000 1.337431 1.160821 2.279283 2.893950 3.361265 4.202167 4.536663 4.874559 0.000000 2.646061 3.418866 2.164883 1.086915 3.407156 2.144504 3.876450 3.394368 2.819509 0.000000 2.635460 4.618212 2.158247 3.403024 1.086659 3.876330 2.150735 3.398295 3.616193 4.310518 0.000000 4.537516 5.528852 3.400328 2.154235 3.875774 1.086090 3.400147 2.153997 4.934598 2.465758 4.962416 0.000000 4.537374 6.347031 3.400250 3.875812 2.154259 3.400207 1.086128 2.154087 5.435466 4.962564 2.475485 4.297022 0.000000 5.236865 6.702777 3.875829 3.400159 3.400210 2.154090 2.154140 1.086073 5.932958 4.288598 4.294218 2.480754 2.480905 0.000000 4.2639844 1.1175200 0.9605406 -9.92893 -9.92751 -9.92735 -9.92318 -1.07731 -0.86589 -0.81102 -0.71903 -0.70841 -0.62933 -0.58382 -0.54082 -0.47968 -0.45850 -0.45132 -0.41828 -0.40358 -0.38743 -0.35098 -0.34614 -0.33180 -0.31774 -0.30718 -0.28116 -0.25396 -0.24181 -0.06090 -0.05871 -0.00635 0.00610 0.01553 0.08047 0.09092 0.11793 0.12563 0.13267 0.14622 0.17200 0.20349 0.20851 0.22929 0.24074 0.25793 0.27044 0.27410 0.28768 0.30813 0.33113 0.34190 0.34451 0.35405 0.37173 0.38297 0.38632 0.39270 0.40483 0.42034 0.43460 0.46465 0.46791 0.47552 0.54516 0.55775 0.57409 0.60522 0.63028 0.63445 0.63994 0.68435 0.71919 0.81122 0.81869 0.87652 0.89201 0.91450 0.92803 0.95153 1.01514 1.07249 1.10015 1.14983 1.21778 1.27184 1.29717 1.46208 1.69030 22.24998 22.41002 22.49804 22.53677 22.61500 22.64418 22.76254 31.47348 41.46975 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 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 -18.86985 -14.02581 -10.00428 -9.99441 -9.92925 -9.92893 -9.92751 -9.92735 -9.92318 -1.07731 -0.86589 -0.81102 -0.71903 -0.70841 -0.62933 -0.58382 -0.54082 -0.47968 -0.45850 -0.45132 -0.41828 -0.40358 -0.38743 -0.35098 -0.34614 -0.33180 -0.31774 -0.30718 -0.28116 -0.25396 -0.24181 -0.06090 -0.05871 -0.00635 0.00610 0.01553 0.08047 0.09092 0.11793 0.12563 0.13267 0.14622 0.17200 0.20349 0.20851 0.22929 0.24074 0.25793 0.27044 0.27410 0.28768 0.30813 0.33113 0.34190 0.34451 0.35405 0.37173 0.38297 0.38632 0.39270 0.40483 0.42034 0.43460 0.46465 0.46791 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-0.08819 -0.17310 0.02451 0.08369 0.59647 0.28314 0.89229 0.25528 -0.63747 0.34964 -0.78566 -0.01587 0.02287 0.00434 -0.00900 -0.01240 -0.00231 0.00131 0.01251 -0.00116 0.00033 0.00035 -0.00005 0.00039 -0.00052 -0.00082 0.00230 -0.00017 0.00163 0.00200 -0.01085 0.00746 -0.00190 0.00628 -0.01039 -0.00620 0.00119 0.02320 -0.03441 -0.00465 0.00085 0.10159 0.11569 -0.02879 0.00761 0.03925 -0.13288 0.01666 -0.04352 -0.06152 -0.00530 0.00944 0.01053 -0.00643 -0.03708 0.00224 0.07295 -0.42879 -0.61114 -0.40295 0.35952 0.61490 -0.25007 -0.37626 0.16258 -0.82764 0.32757 0.04533 0.56209 0.58464 0.67445 -0.04679 0.38593 -1.05546 0.31171 -1.90254 -1.28281 -1.46134 0.53916 -0.47335 -0.06712 1.02646 0.43575 -0.21812 0.80720 0.41905 0.27750 0.37652 0.16401 2.58763 -1.62592 -2.12720 -0.43243 -0.85460 -0.70850 0.09301 0.54955 -0.56118 0.01330 -0.66258 -0.13073 0.86362 -0.81518 0.80976 -1.66934 -0.72221 -2.66610 -0.77505 2.19109 -1.25491 2.69412 -0.34201 -0.08175 -0.02118 0.07725 0.11799 -0.00845 0.02716 -0.04942 0.00481 -0.04532 0.00000 -0.00001 -0.00010 0.00001 -0.00034 -0.00021 -0.00021 0.00000 -0.00034 0.00019 -0.00156 0.03435 -0.03064 -0.06793 0.00706 0.08951 0.10825 -0.02557 -0.01974 -0.04528 0.17265 -0.12044 0.01803 0.01579 0.08480 0.14445 0.01907 -0.00683 0.03748 0.00014 -0.01235 0.00365 -0.00392 -0.02171 -0.01558 -0.00828 -0.03868 -0.04593 -0.02504 -0.01875 -0.02380 -0.05904 -0.01601 -0.13919 0.05790 0.00757 0.08313 -0.02253 -0.02405 -0.02420 0.00196 -0.01010 0.01845 0.06216 0.05520 -0.11074 0.00097 0.06100 -0.06026 0.04159 -0.02442 0.04951 -0.09872 0.07973 0.05087 0.05639 0.07908 0.04774 -0.06192 0.03031 0.05148 -0.05207 0.12583 -0.04705 0.04749 -0.01858 0.04939 -0.07502 -0.07987 -0.12386 -0.15787 -0.03240 0.01107 0.43882 0.74046 -0.71133 0.18133 0.74138 -0.15954 -0.77005 -0.01846 0.02292 0.00045 -0.00978 0.01291 -0.00297 -0.00180 0.01212 0.00108 0.00050 0.00057 0.00023 0.00095 -0.00070 0.00214 -0.00064 0.00176 -0.00026 0.00203 -0.00764 -0.00190 -0.00307 0.00253 0.01010 -0.00463 -0.00314 0.02149 -0.03826 -0.01262 -0.00813 0.10811 -0.10755 0.02526 0.00536 0.06128 0.12979 0.03318 -0.00730 0.04540 0.00026 -0.02387 0.01231 -0.02162 -0.10136 -0.01857 -0.05817 -0.39332 -0.56224 -0.45518 -0.34932 -0.71133 -0.29196 -0.39078 -0.71756 0.53548 -0.01897 0.46726 -0.43965 -0.33471 -0.21539 0.75413 -0.36858 0.44789 1.00266 1.69582 -1.57438 -1.35151 0.49894 -0.46674 0.83072 0.49432 0.42412 -0.67718 -0.15958 0.46925 0.39838 1.70565 -0.02709 -1.43206 2.24702 -1.02506 -1.07354 1.89061 0.20224 0.13566 0.28424 0.75086 0.11716 0.69794 0.61975 0.50298 -0.78353 -0.92779 -0.80038 -2.25403 2.05622 -0.53993 -2.61825 0.59705 2.63092 -0.36810 -0.08182 -0.02881 0.07676 -0.12368 -0.01004 -0.02513 -0.04620 -0.01795 -0.04880 0.00000 -0.00001 -0.00006 -0.00019 -0.00004 -0.00006 -0.00036 -0.00033 -0.00020 0.00027 -0.00132 0.03282 -0.06282 -0.01121 -0.08276 0.01926 -0.06349 -0.15199 -0.08064 0.07822 0.02391 -0.00856 -0.02719 -0.06049 -0.21437 0.01165 -0.02633 0.02551 -0.00009 0.00014 0.00286 -0.00147 0.00115 0.00312 0.01021 0.00721 -0.03017 -0.05186 -0.05069 0.00344 -0.01592 0.02253 -0.10628 -0.03659 -0.03126 0.04326 0.08224 0.08337 -0.01647 -0.05998 -0.05374 -0.01166 0.01637 -0.03713 -0.00474 0.03425 0.15536 0.03006 -0.02785 0.00718 -0.07044 0.03223 -0.06401 0.06619 0.03469 0.05851 0.02186 0.10626 -0.02984 -0.05683 -0.03765 -0.11585 0.06228 -0.05772 0.03670 0.00952 -0.05369 0.15389 -0.01294 0.08539 0.15201 -0.08190 0.04150 0.57738 0.61797 0.15762 -1.04584 -0.05719 -0.09888 0.76757 0.04374 0.02358 -0.00069 -0.01452 0.00032 0.00701 -0.00029 -0.01152 0.00098 0.00022 0.00058 0.00014 0.00019 -0.00092 -0.00001 0.00004 0.00228 0.00210 0.00200 -0.01198 0.00016 -0.00494 0.00493 0.00215 0.01425 0.00070 0.01358 -0.07348 -0.03755 0.04332 0.04617 -0.00331 -0.01891 -0.05425 -0.19120 0.01251 -0.02033 0.01515 -0.00259 0.00046 0.00319 -0.00397 0.00172 -0.04234 -0.04437 0.04276 -0.44555 -0.57168 -0.63372 0.02472 -0.09565 -0.43879 -0.86742 0.01225 -0.06543 0.34540 0.50007 0.68497 -0.31917 -0.70683 -0.82434 -0.03225 0.61042 -1.10815 0.17305 2.07031 1.85259 -0.32009 0.19997 -0.15201 -0.24747 0.02228 0.29187 -0.04054 -0.03593 -0.04506 -0.96110 1.89898 -1.42401 -2.22097 1.05921 -1.87336 0.89857 0.15014 -0.15265 -0.35803 -0.43299 -0.01064 0.19549 -0.59921 -0.73021 -1.11425 0.06676 -1.10985 -1.95328 -0.64337 3.63094 0.10741 0.32078 -2.35588 -0.62493 -0.08885 -0.01199 0.15102 -0.00404 -0.01575 -0.00243 0.03518 -0.01131 -0.04160 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.13218 0.85950 0.94617 0.85899 0.99777 1.27760 1.21743 0.11929 0.41101 0.39049 1.16043 0.82959 0.95246 0.73388 0.93117 0.89033 0.90583 0.17234 0.22530 0.21453 1.17433 0.81403 0.77415 0.26910 0.76325 0.96615 0.85404 -0.06486 -0.10024 0.16592 1.17433 0.81408 0.75395 0.51919 0.93114 0.91846 0.79568 0.11808 0.09781 0.23652 1.17434 0.81410 0.75355 0.52860 0.91410 0.94188 0.78468 0.05835 0.18192 0.21521 1.17439 0.81414 0.75842 0.50561 0.90501 0.94890 0.76881 -0.01404 0.12727 0.20742 1.17439 0.81415 0.75877 0.50075 0.91388 0.93637 0.77287 0.05083 0.03974 0.22435 1.17438 0.81415 0.75698 0.51878 0.93508 0.91629 0.77423 0.15116 -0.02009 0.21960 1.17439 0.81428 0.77271 0.20099 0.87610 0.85365 0.85316 0.16870 0.17131 0.17158 0.51447 0.22580 0.51450 0.22473 0.51849 0.23956 0.51849 0.23866 0.51905 0.23864 -4.1441 -0.3300 0.6063 4.2012 -57.8739 -45.3230 -55.1583 -2.3328 5.6131 2.9902 -5.0889 7.4620 -2.3732 -2.3328 5.6131 2.9902 -54.3345 -1.6293 2.9561 -6.2149 -9.5853 8.2704 2.4637 -0.9993 0.9192 2.7678 -1254.7827 -276.3785 -114.2754 -43.1482 73.5953 -4.9789 4.8178 -2.9528 -4.4087 -233.6402 -231.8358 -75.0989 13.6076 4.0823 0.1134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,6,7,4,5,9,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.1/rA:14ON1C3C3C3C3C3C3C2HHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;; 0.000000 2.522169 0.000000 1.453442 3.513000 0.000000 2.502422 3.657258 1.406070 0.000000 2.405906 4.800926 1.405139 2.473718 0.000000 3.770221 5.053807 2.414505 1.414409 2.836657 0.000000 3.707296 5.925624 2.414981 2.840492 1.412203 2.449785 0.000000 4.239902 6.033250 2.788557 2.456345 2.453889 1.413680 1.415439 0.000000 1.324869 1.199246 2.403259 2.857451 3.627696 4.268024 4.812310 5.071217 0.000000 2.761021 3.038405 2.184289 1.095603 3.462687 2.191249 3.936039 3.454300 2.574287 0.000000 2.583727 5.105660 2.168965 3.452416 1.093495 3.929777 2.197442 3.456920 3.907194 4.348411 0.000000 4.665073 5.548931 3.408562 2.170487 3.931551 1.094895 3.443417 2.180523 4.945629 2.514696 5.024627 0.000000 4.574930 6.913230 3.409307 3.935282 2.170204 3.443072 1.094790 2.182070 5.765337 5.030820 2.529610 4.350282 0.000000 5.334351 7.077689 3.883222 3.446129 3.444158 2.178123 2.180003 1.094665 6.147795 4.358005 4.364340 2.511818 2.514057 0.000000 4.6202739 1.0520458 0.8569227 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= 100 100 100 100 100 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2080 NPrTT= 10935 LenC2= 2000 LenP2D= 7574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.04D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 100 100 100 100 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -398.951963267395 -398.841104892397 0.110858374998 -399.086563259328 -0.245458366931 -399.118320524153 -0.031757264825 -399.127026624240 -0.008706100087 -399.128177882619 -0.001151258379 -399.128258875219 -0.000080992599 -399.128265265380 -0.000006390161 -399.128279089876 -0.000013824496 -399.128279069298 0.000000020578 -399.128279233875 -0.000000164578 -399.128279233076 0.000000000799 -399.128279262507 -0.000000029430 -399.128279263287 -0.000000000781 -399.128279263295 -0.000000000007 -399.128279263301 -0.000000000006 -399.128279263 16 3.977519290495e+02 -1.691670990026e+03 5.138728502666e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13729598. IVT= 49778 IEndB= 49778 NGot= 939524096 MDV= 926720544 LenX= 926720544 LenY= 926710103 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63041594e+00 -1.29817157e-01 2.38552700e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 6 6 6 6 6 6 6 1 1 1 1 1 0.061856594 -0.015546758 0.006513996 0.059924002 0.033702132 -0.043008105 -0.055304488 0.014839566 -0.012552123 0.005214010 0.012461915 0.004670086 0.006969444 -0.016498292 0.001243414 -0.002493208 0.007721702 0.000632993 -0.006293355 -0.004704956 -0.001027065 -0.013342050 0.003030056 -0.003652129 -0.057270858 -0.035593960 0.048239986 0.006234153 0.002976030 0.001461084 0.004136351 -0.004908065 0.000180749 -0.000895869 0.005847210 0.000597233 -0.002918602 -0.004857087 -0.001625641 -0.005816125 0.001530506 -0.001674478 0.061856594 0.022914676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -399.144527339805 -399.144564907311 -0.000037567507 -399.144561258197 0.000003649115 -399.144565650636 -0.000004392439 -399.144565819267 -0.000000168632 -399.144565863396 -0.000000044129 -399.144565864327 -0.000000000931 -399.144565864631 -0.000000000304 -399.144565864639 -0.000000000008 -399.144565864640 0.000000000000 -399.144565865 10 3.971561498411e+02 -1.675862509322e+03 5.063282147473e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13728545. IVT= 49778 IEndB= 49778 NGot= 939524096 MDV= 926720544 LenX= 926720544 LenY= 926710103 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= 5050 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 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 -18.872567 -14.028731 -10.006403 -10.004599 -9.938661 -9.936943 -9.936402 -9.935827 -9.930341 -1.055029 -0.846953 -0.808685 -0.716729 -0.708221 -0.620698 -0.581650 -0.536420 -0.477919 -0.452465 -0.429362 -0.421416 -0.411322 -0.396532 -0.350345 -0.349291 -0.336262 -0.319382 -0.294491 -0.288496 -0.255741 -0.235753 -0.067218 -0.061706 -0.025094 -0.004287 0.009345 0.076821 0.077874 0.112930 0.120081 0.126261 0.134971 0.143373 0.195289 0.213793 0.236526 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.13229 0.85940 0.95253 0.86404 0.98181 1.16493 1.30564 0.15460 0.35665 0.45295 1.16051 0.82954 0.95713 0.76218 0.92790 0.88661 0.87488 0.18173 0.21897 0.25800 1.17451 0.81402 0.78075 0.31139 0.71012 0.95376 0.85081 -0.09549 -0.11739 0.20428 1.17434 0.81414 0.75164 0.53256 0.93871 0.90660 0.78869 0.10529 0.08823 0.24763 1.17435 0.81413 0.75209 0.54811 0.91091 0.93823 0.77947 0.04500 0.16354 0.23376 1.17443 0.81415 0.75811 0.52928 0.90310 0.94549 0.75014 -0.03129 0.12196 0.23384 1.17443 0.81418 0.75865 0.51854 0.91938 0.92961 0.75064 0.04698 0.03757 0.23823 1.17441 0.81419 0.75591 0.52929 0.94033 0.90542 0.76001 0.13955 -0.01713 0.23784 1.17442 0.81424 0.77982 0.21496 0.86928 0.84562 0.83734 0.15350 0.17253 0.18538 0.50802 0.22307 0.50955 0.22472 0.51411 0.24730 0.51446 0.24572 0.51443 0.24787 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C C C C C H H H H H -0.224818 -0.057440 0.413242 -0.347823 -0.359587 -0.199217 -0.188201 -0.239818 -0.047089 0.268916 0.265727 0.238588 0.239818 0.237701 0.00000 -1.84339195e+00 -2.43961897e-01 -1.52027961e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6854 -0.6201 -0.3864 4.7421 -59.6962 -46.4169 -54.6337 -3.6399 -0.6918 0.5102 -6.1139 7.1654 -1.0514 -3.6399 -0.6918 0.5102 -75.4437 -4.5875 1.2345 -12.4305 -19.2326 -8.1887 7.2764 -2.1481 -0.9330 -3.1405 -1421.8325 -305.8722 -67.7115 -102.6152 -59.5062 -33.1683 -10.0275 -48.7398 -17.5336 -271.5034 -239.1833 -75.2551 -8.9918 -14.9753 -10.5210 0 -399.1445659 4.051E-9 9.181E-5 -4.545561,5.3272719,-0.7817109,-2.706207,-0.514328,0.3793542 C01 [X(C7H5N1O1)] -1.843392 -0.2439619 -0.152028 @ 0.000392643 0.000157353 0.000049879 -0.000021010 -0.000099538 0.000007907 -0.000221786 0.000089221 0.000001038 0.000032540 0.000024915 -0.000011526 0.000016641 -0.000053090 -0.000001031 -0.000006786 -0.000038604 -0.000001702 0.000021834 0.000037822 0.000012604 0.000049954 -0.000013975 0.000001970 -0.000281623 -0.000094335 -0.000060052 0.000004647 -0.000028171 -0.000004437 0.000003641 0.000017953 0.000012720 -0.000009466 -0.000013085 -0.000010981 0.000006072 0.000009852 0.000003326 0.000012700 0.000003683 0.000000286 114.081 AuxInfo=1/0/N:8,6,7,4,5,9,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.1/rA:14ON1C3C3C3C3C3C3C2HHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000070740 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C7H5NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:8,6,7,4,5,9,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.1/rA:14ON1C3C3C3C3C3C3C2HHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7933.inp" -scrdir="/scratch/" chk=000070740-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 000070740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 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 (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| 0.000390 0.000097 0.007981 0.001969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.262896e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 373.2335877500 100 236 100 31 31 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,6,7,4,5,9,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.1/rA:14ON1C3C3C3C3C3C3C2HHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;; 0.000000 2.522169 0.000000 1.453442 3.513000 0.000000 2.502422 3.657258 1.406070 0.000000 2.405906 4.800926 1.405139 2.473718 0.000000 3.770220 5.053807 2.414505 1.414408 2.836657 0.000000 3.707296 5.925624 2.414981 2.840492 1.412203 2.449785 0.000000 4.239902 6.033249 2.788557 2.456344 2.453888 1.413680 1.415439 0.000000 1.324869 1.199245 2.403259 2.857451 3.627696 4.268023 4.812310 5.071217 0.000000 2.761021 3.038405 2.184289 1.095604 3.462688 2.191249 3.936040 3.454300 2.574286 0.000000 2.583727 5.105660 2.168965 3.452415 1.093496 3.929777 2.197442 3.456920 3.907194 4.348412 0.000000 4.665073 5.548931 3.408562 2.170487 3.931551 1.094895 3.443417 2.180522 4.945629 2.514696 5.024627 0.000000 4.574930 6.913231 3.409308 3.935282 2.170204 3.443073 1.094790 2.182070 5.765337 5.030821 2.529610 4.350282 0.000000 5.334351 7.077689 3.883222 3.446129 3.444158 2.178123 2.180003 1.094665 6.147795 4.358006 4.364339 2.511818 2.514057 0.000000 C7H5NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,6,7,4,5,9,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.1/rA:14ON1C3C3C3C3C3C3C2HHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1s2;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;; 4.6202746 1.0520458 0.8569228 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= 2080 NPrTT= 10935 LenC2= 2000 LenP2D= 7574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.04D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 100 100 100 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -398.978566077487 -398.834978187648 0.143587889839 -399.101182759977 -0.266204572329 -399.137705738484 -0.036522978507 -399.142486429219 -0.004780690735 -399.144427328147 -0.001940898929 -399.144533321642 -0.000105993495 -399.144539975441 -0.000006653799 -399.144540527383 -0.000000551942 -399.144546259923 -0.000005732540 -399.144546252657 0.000000007265 -399.144546281160 -0.000000028502 -399.144546303689 -0.000000022530 -399.144546310223 -0.000000006534 -399.144546310411 -0.000000000188 -399.144546310427 -0.000000000016 -399.144546310426 0.000000000001 -399.144546310 17 3.971562327725e+02 -1.675862578849e+03 5.063282120166e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13728709. IVT= 49942 IEndB= 49942 NGot= 939524096 MDV= 926720380 LenX= 926720380 LenY= 926709939 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= 5050 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13720226. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.75D-15 2.22D-09 XBig12= 2.34D+02 9.90D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.75D-15 2.22D-09 XBig12= 1.08D+02 3.68D+00. 42 vectors produced by pass 2 Test12= 4.75D-15 2.22D-09 XBig12= 8.09D-01 1.77D-01. 42 vectors produced by pass 3 Test12= 4.75D-15 2.22D-09 XBig12= 5.66D-04 4.44D-03. 33 vectors produced by pass 4 Test12= 4.75D-15 2.22D-09 XBig12= 2.24D-07 9.22D-05. 8 vectors produced by pass 5 Test12= 4.75D-15 2.22D-09 XBig12= 1.15D-11 5.18D-07. 2 vectors produced by pass 6 Test12= 4.75D-15 2.22D-09 XBig12= 6.73D-16 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 211 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.260 7.561 81.357 -0.002 -0.002 32.891 228.760 26.642 177.545 -0.009 -0.008 46.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT257.899S Fri Jun 9 02:14:49 2017 -18.87257 -14.02873 -10.00641 -10.00460 -9.93866 -9.93694 -9.93640 -9.93583 -9.93034 -1.05503 -0.84696 -0.80868 -0.71673 -0.70822 -0.62070 -0.58165 -0.53642 -0.47791 -0.45247 -0.42936 -0.42142 -0.41132 -0.39653 -0.35035 -0.34929 -0.33626 -0.31938 -0.29449 -0.28850 -0.25574 -0.23576 -0.06722 -0.06171 -0.02510 -0.00429 0.00934 0.07682 0.07788 0.11293 0.12008 0.12626 0.13497 0.14338 0.19527 0.21379 0.23651 0.23982 0.24495 0.26869 0.27264 0.29419 0.30925 0.31173 0.33523 0.34023 0.34325 0.36167 0.37401 0.37439 0.39767 0.39942 0.40986 0.42159 0.44733 0.45973 0.47114 0.53529 0.56865 0.57118 0.57961 0.59522 0.61141 0.63342 0.68318 0.74649 0.77012 0.80842 0.87421 0.88619 0.91176 0.92186 0.96283 1.01393 1.07417 1.11100 1.14530 1.21462 1.26617 1.31508 1.45290 1.68703 22.23664 22.41305 22.48907 22.52646 22.59990 22.63788 22.73823 31.46947 41.46099 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C C C C C H H H H H -0.224813 -0.057409 0.413323 -0.347797 -0.359649 -0.199281 -0.188144 -0.239835 -0.047144 0.268889 0.265748 0.238611 0.239800 0.237701 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.224813 -0.057409 0.413323 -0.078908 -0.093901 0.039330 0.051656 -0.002134 -0.047144 0.00000 -1.86022789e+00 -1.41575264e-01 3.48380728e-05 1.19260453e+02 7.56145524e+00 8.13570500e+01 -1.82658102e-03 -1.57592116e-03 3.28909978e+01 -7.9943 -0.0008 -0.0004 -0.0004 7.2250 11.0854 64.1205 122.7112 222.7831 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 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 64.1154 122.7100 222.7818 346.5394 409.7549 432.4762 456.5972 487.5385 605.8854 618.2390 688.2353 742.4528 761.3285 831.0476 910.8355 970.5178 986.7853 994.1009 1009.0503 1029.9873 1079.8649 1157.1366 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