Gaussian 09 GINC-KIMIK2022 CBGUSER 000283348 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.11162559999985 0 1 AuxInfo=1/0/N:20,18,19,16,17,12,15,10,11,13,14,1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:27FFFFFFFFNCCCCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;s1s9;s2s9s10;s9;s3s4s5s10;s6s7s8s11;s12;s15;s15;s16;s17;s18s19;s12;s12;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22293.inp" -scrdir="/scratch/" chk=000283348.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283348 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 19 19 19 19 19 19 19 19 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 6 7 8 9 9 9 10 10 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 10 11 13 13 13 14 14 14 10 11 12 11 13 14 15 21 22 16 17 18 23 19 24 20 25 20 26 27 1.3483 1.3474 1.3362 1.3392 1.3393 1.3404 1.3385 1.3358 1.4827 1.4822 1.4806 1.5401 1.5316 1.5314 1.51 1.1216 1.113 1.4026 1.4018 1.3972 1.0908 1.3979 1.0886 1.3989 1.0894 1.3985 1.0892 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 11 1 1 1 9 11 2 2 2 9 10 9 9 9 15 15 21 3 3 3 4 4 5 6 6 6 7 7 8 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 12 9 11 13 13 13 9 10 14 14 14 15 21 22 21 22 22 4 5 10 5 10 10 7 8 11 8 11 11 16 17 17 18 23 23 19 24 24 20 25 25 20 26 26 19 27 27 124.181 123.6412 119.5933 115.4903 109.6968 118.4735 126.8734 119.2424 115.1929 109.7657 119.3864 126.5172 109.1612 105.3728 114.4312 110.1973 111.1798 106.2688 104.7105 104.7326 115.355 104.9828 113.2065 112.8509 104.7858 104.9414 112.4944 104.6643 113.3073 115.6304 120.0032 119.94 120.0543 119.8556 119.9227 120.2185 119.7924 120.5098 119.6977 120.1427 119.8408 120.0164 120.1961 119.8135 119.99 119.9575 120.0157 120.0266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 12 12 12 12 10 10 10 11 11 11 1 1 13 13 1 1 1 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 9 9 21 21 22 22 12 12 17 17 12 12 16 16 15 15 23 23 15 15 24 24 16 16 25 25 17 17 26 26 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 11 11 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 1 13 2 14 15 21 22 15 21 22 2 14 2 14 3 4 5 3 4 5 3 4 5 6 7 8 6 7 8 6 7 8 16 17 16 17 16 17 18 23 18 23 19 24 19 24 20 25 20 25 20 26 20 26 19 27 19 27 18 27 18 27 10.1895 -128.3109 -11.1867 128.2849 -147.047 94.6197 -21.7403 -69.554 172.1127 55.7527 0.2736 -144.1482 145.7991 1.3773 -175.9741 -55.383 63.6895 -33.7074 86.8837 -154.0438 36.8931 157.4842 -83.4433 -94.3782 24.2528 145.0783 122.6716 -118.6974 2.1281 51.6053 170.2363 -68.9381 -60.2664 120.308 55.0023 -124.4234 172.5613 -6.8643 -179.2433 1.4084 0.1817 -179.1666 179.0232 -1.1036 -0.4022 179.471 0.1349 -179.7555 179.4812 -0.4092 0.3074 -179.9083 -179.5668 0.2175 -0.2301 179.9304 179.6601 -0.1795 0.008 179.8476 -179.7759 0.0636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 48027 LenC2= 7933 LenP2D= 26048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.99D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00186 0.00205 0.00621 0.00851 0.01518 0.02073 0.02092 0.02106 0.02110 0.02112 0.02116 0.02117 0.02148 0.02454 0.02797 0.03173 0.05060 0.05493 0.06526 0.08274 0.08294 0.08515 0.08623 0.09566 0.11003 0.12677 0.13324 0.14801 0.15994 0.16000 0.16001 0.16002 0.16016 0.20443 0.21981 0.22002 0.22474 0.22717 0.23349 0.23566 0.24485 0.24962 0.25034 0.25342 0.25428 0.28006 0.29051 0.29650 0.30053 0.31339 0.31439 0.31768 0.32347 0.33092 0.34721 0.34889 0.34917 0.34923 0.34954 0.35170 0.41673 0.41730 0.44730 0.45536 0.45790 0.45897 0.46983 0.55175 0.56489 0.56833 0.57432 0.57956 0.59001 0.69110 RFO step: Lambda=-2.68262077D-07. 1 2 3 0.00196482 0.00000494 0.00000000 0.00000217 0.00000142 0.00000142 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.72425 2.71901 2.64988 2.66940 2.64983 2.66131 2.65652 2.64882 2.70029 2.70255 2.80734 2.90662 2.89424 2.90338 2.87456 2.08974 2.09036 2.67869 2.67487 2.66720 2.07116 2.67112 2.07291 2.67364 2.06993 2.67070 2.06989 2.07009 2.30967 2.31047 2.07500 1.98434 1.86733 2.12374 2.29190 2.08372 1.97338 1.87060 2.13197 2.28405 1.93879 1.83938 1.92057 1.94209 1.93547 1.88457 1.87311 1.88228 1.95503 1.88274 1.92145 1.94619 1.87902 1.88263 1.92792 1.87273 1.93836 1.96001 2.11028 2.08715 2.08531 2.09716 2.08919 2.09680 2.10013 2.09228 2.09076 2.09839 2.09005 2.09474 2.09518 2.09140 2.09657 2.09015 2.09662 2.09639 0.42773 -1.96537 -0.44596 1.97953 -2.98945 1.18841 -0.83927 -1.35859 2.81928 0.79160 -0.01593 -2.50227 2.50008 0.01374 3.05982 -1.14067 0.94842 -0.75440 1.32829 -2.86580 0.51344 2.59613 -1.59796 -1.26092 0.82271 2.91981 2.52251 -1.67704 0.42006 1.25355 -2.94601 -0.84891 -0.77350 2.40055 1.27003 -1.83911 -2.91509 0.25895 -3.10482 0.04618 0.00435 -3.12783 3.09906 -0.04890 -0.01056 3.12467 0.00392 -3.13527 3.13606 -0.00313 0.00849 3.14060 -3.12674 0.00537 -0.00602 -3.14075 3.13316 -0.00156 -0.00017 3.13456 -3.13225 0.00248 -0.00015 -0.00001 0.00002 0.00019 0.00006 -0.00004 0.00028 0.00001 0.00002 0.00005 0.00007 0.00004 -0.00003 -0.00005 0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00002 0.00002 -0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00004 0.00002 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00032 0.00004 -0.00007 -0.00017 -0.00004 -0.00005 -0.00007 0.00040 0.00050 -0.00008 -0.00009 0.00019 0.00014 0.00008 -0.00001 0.00004 0.00002 0.00000 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00123 -0.00103 0.00004 -0.00013 0.00016 -0.00037 0.00009 0.00004 -0.00007 0.00003 -0.00041 0.00034 0.00006 0.00008 0.00016 -0.00020 0.00000 -0.00010 0.00007 -0.00001 -0.00005 0.00009 -0.00022 0.00013 0.00010 0.00000 0.00006 0.00010 -0.00033 0.00007 -0.00007 0.00008 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00003 -0.00158 -0.00141 0.00189 0.00136 0.00008 0.00024 0.00024 -0.00254 -0.00239 -0.00239 0.00004 -0.00049 0.00032 -0.00021 -0.00100 -0.00108 -0.00104 -0.00117 -0.00125 -0.00121 -0.00119 -0.00127 -0.00123 0.00103 0.00100 0.00095 0.00148 0.00144 0.00139 0.00151 0.00147 0.00142 0.00051 0.00038 0.00052 0.00040 0.00026 0.00013 -0.00005 -0.00008 0.00008 0.00004 -0.00001 0.00011 -0.00013 -0.00001 0.00000 -0.00005 0.00003 -0.00001 0.00010 0.00003 -0.00001 -0.00008 -0.00002 0.00000 0.00002 0.00005 -0.00003 -0.00005 0.00004 0.00002 -0.00020 -0.00005 0.00001 0.00026 0.00013 -0.00003 0.00038 0.00001 0.00015 0.00019 0.00025 0.00001 -0.00017 -0.00018 0.00003 0.00003 -0.00004 0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00067 -0.00057 -0.00008 0.00014 0.00005 -0.00009 -0.00010 -0.00002 -0.00002 0.00005 -0.00011 0.00005 0.00002 -0.00001 -0.00003 0.00002 -0.00004 0.00003 -0.00001 0.00005 0.00011 -0.00007 0.00000 -0.00009 -0.00012 0.00005 0.00013 -0.00006 -0.00009 0.00009 0.00005 -0.00005 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00112 -0.00096 0.00101 0.00090 -0.00045 -0.00049 -0.00051 -0.00177 -0.00181 -0.00183 -0.00014 -0.00031 0.00006 -0.00011 0.00135 0.00141 0.00127 0.00116 0.00122 0.00108 0.00113 0.00118 0.00104 0.00037 0.00025 0.00016 0.00049 0.00036 0.00028 0.00051 0.00039 0.00030 0.00136 0.00188 0.00138 0.00191 0.00141 0.00194 0.00030 0.00027 -0.00022 -0.00025 -0.00008 -0.00038 0.00043 0.00013 -0.00005 0.00004 -0.00002 0.00007 -0.00037 -0.00017 -0.00007 0.00013 0.00012 0.00000 0.00002 -0.00010 0.00009 0.00021 -0.00011 0.00001 -0.00046 -0.00036 0.00005 0.00019 -0.00003 -0.00007 0.00033 -0.00006 0.00055 0.00070 0.00017 -0.00009 0.00002 -0.00004 0.00012 0.00002 0.00000 0.00004 -0.00003 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00191 -0.00160 -0.00003 0.00001 0.00021 -0.00046 -0.00002 0.00002 -0.00010 0.00008 -0.00052 0.00039 0.00009 0.00007 0.00013 -0.00017 -0.00004 -0.00007 0.00006 0.00004 0.00007 0.00002 -0.00022 0.00004 -0.00001 0.00005 0.00019 0.00004 -0.00042 0.00015 -0.00002 0.00003 -0.00001 0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00270 -0.00237 0.00290 0.00226 -0.00037 -0.00025 -0.00027 -0.00431 -0.00419 -0.00421 -0.00010 -0.00080 0.00039 -0.00031 0.00035 0.00032 0.00023 0.00000 -0.00003 -0.00013 -0.00006 -0.00009 -0.00018 0.00141 0.00124 0.00111 0.00197 0.00181 0.00167 0.00202 0.00186 0.00172 0.00187 0.00227 0.00190 0.00230 0.00167 0.00207 0.00026 0.00019 -0.00014 -0.00021 -0.00009 -0.00028 0.00030 0.00012 -0.00006 -0.00001 0.00001 0.00006 -0.00027 -0.00013 -0.00008 0.00005 0.00009 0.00000 0.00004 -0.00005 0.00007 0.00016 -0.00007 0.00003 2.72379 2.71865 2.64994 2.66959 2.64980 2.66125 2.65685 2.64877 2.70085 2.70325 2.80751 2.90653 2.89426 2.90334 2.87468 2.08975 2.09036 2.67872 2.67485 2.66721 2.07115 2.67115 2.07292 2.67366 2.06994 2.67070 2.06990 2.07009 2.30776 2.30886 2.07496 1.98435 1.86754 2.12328 2.29188 2.08374 1.97328 1.87067 2.13145 2.28444 1.93887 1.83945 1.92070 1.94192 1.93543 1.88450 1.87316 1.88232 1.95509 1.88276 1.92123 1.94622 1.87901 1.88267 1.92812 1.87277 1.93794 1.96016 2.11026 2.08717 2.08529 2.09717 2.08914 2.09684 2.10014 2.09229 2.09074 2.09839 2.09005 2.09474 2.09519 2.09139 2.09656 2.09014 2.09665 2.09638 0.42502 -1.96773 -0.44306 1.98179 -2.98982 1.18816 -0.83954 -1.36289 2.81509 0.78739 -0.01603 -2.50306 2.50047 0.01343 3.06017 -1.14034 0.94865 -0.75441 1.32826 -2.86593 0.51337 2.59604 -1.59815 -1.25951 0.82396 2.92092 2.52448 -1.67523 0.42173 1.25556 -2.94415 -0.84719 -0.77163 2.40281 1.27193 -1.83681 -2.91343 0.26102 -3.10457 0.04637 0.00421 -3.12804 3.09896 -0.04918 -0.01025 3.12479 0.00386 -3.13528 3.13607 -0.00307 0.00823 3.14047 -3.12682 0.00542 -0.00593 -3.14075 3.13321 -0.00162 -0.00010 3.13472 -3.13232 0.00250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000277 0.000035 0.008062 0.001966 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.992867e-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 R24 R25 R26 R27 R28 1 2 3 4 5 6 7 8 9 9 9 10 10 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 10 11 13 13 13 14 14 14 10 11 12 11 13 14 15 21 22 16 17 18 23 19 24 20 25 20 26 27 1.4416 1.4388 1.4023 1.4126 1.4022 1.4083 1.4058 1.4017 1.4289 1.4301 1.4856 1.5381 1.5316 1.5364 1.5212 1.1058 1.1062 1.4175 1.4155 1.4114 1.096 1.4135 1.0969 1.4148 1.0954 1.4133 1.0953 1.0954 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 11 1 1 1 9 11 2 2 2 9 10 9 9 9 15 15 21 3 3 3 4 4 5 6 6 6 7 7 8 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 12 9 11 13 13 13 9 10 14 14 14 15 21 22 21 22 22 4 5 10 5 10 10 7 8 11 8 11 11 16 17 17 18 23 23 19 24 24 20 25 25 20 26 26 19 27 27 132.3346 132.3799 118.8885 113.6941 106.9903 121.6813 131.316 119.3886 113.0662 107.1772 122.153 130.8663 111.0844 105.3885 110.0404 111.2738 110.8943 107.9779 107.321 107.8467 112.0147 107.8732 110.0909 111.5082 107.6599 107.8665 110.4619 107.2995 111.0601 112.3001 120.9101 119.5847 119.4793 120.1585 119.7016 120.1378 120.3288 119.8787 119.7915 120.2288 119.7512 120.0199 120.0447 119.8283 120.1248 119.7569 120.1277 120.1142 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 12 12 12 12 10 10 10 11 11 11 1 1 13 13 1 1 1 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 9 9 21 21 22 22 12 12 17 17 12 12 16 16 15 15 23 23 15 15 24 24 16 16 25 25 17 17 26 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 11 11 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 1 13 2 14 15 21 22 15 21 22 2 14 2 14 3 4 5 3 4 5 3 4 5 6 7 8 6 7 8 6 7 8 16 17 16 17 16 17 18 23 18 23 19 24 19 24 20 25 20 25 20 26 20 26 19 27 19 27 18 27 18 24.507 -112.6072 -25.5518 113.4189 -171.2831 68.0908 -48.0868 -77.8412 161.5327 45.3551 -0.9127 -143.3692 143.244 0.7875 175.3148 -65.3553 54.3406 -43.2242 76.1057 -164.1984 29.4177 148.7476 -91.5565 -72.2454 47.138 167.2928 144.5293 -96.0872 24.0676 71.8229 -168.7937 -48.6388 -44.318 137.5412 72.7674 -105.3734 -167.0226 14.8366 -177.8933 2.6459 0.2494 -179.2114 177.5628 -2.8017 -0.6048 179.0307 0.2245 -179.6379 179.6829 -0.1795 0.4866 179.9434 -179.1492 0.3075 -0.345 -179.9516 179.517 -0.0896 -0.0097 179.597 -179.4648 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.11162559999985 AuxInfo=1/0/N:20,18,19,16,17,12,15,10,11,13,14,1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:27FFFFFFFFNCCCCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;s1s9;s2s9s10;s9;s3s4s5s10;s6s7s8s11;s12;s15;s15;s16;s17;s18s19;s12;s12;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.693843 0.000000 3.559771 4.411909 0.000000 2.769454 4.834275 2.118439 0.000000 2.833093 4.267808 2.118866 2.124767 0.000000 4.121503 3.103300 3.160600 4.670244 3.281999 0.000000 4.755370 2.571015 4.536630 5.927213 5.022809 2.122250 0.000000 4.601960 3.484417 2.971682 4.741976 4.252202 2.122319 2.116904 0.000000 2.447564 2.442062 2.904858 3.269686 3.704632 3.551017 3.532496 2.838246 0.000000 1.348266 2.440043 2.425712 2.399090 2.394315 3.150710 3.860965 3.326487 1.482677 0.000000 2.444750 1.347388 3.124839 3.838622 3.398420 2.390056 2.399753 2.428838 1.482225 1.540059 0.000000 2.988357 2.970488 4.256789 4.161738 4.960527 4.906233 4.451835 4.056161 1.480579 2.618594 2.611632 0.000000 2.357023 3.828244 1.336239 1.339189 1.339330 3.333844 4.674185 3.613844 2.590243 1.531587 2.747409 3.824572 0.000000 3.822877 2.357151 3.207002 4.631393 3.797376 1.340368 1.338517 1.335806 2.601876 2.742946 1.531386 3.829382 3.370492 0.000000 4.291024 3.315476 5.204901 5.522976 6.121120 5.291781 4.230434 4.109486 2.437184 3.790328 3.186320 1.510009 5.019040 4.015523 0.000000 5.270844 4.217488 5.277335 5.968782 6.603409 5.477676 4.339634 3.827006 3.003632 4.479081 3.791502 2.522978 5.441452 4.167621 1.402567 0.000000 4.891716 3.510558 6.384622 6.609813 7.027965 5.984315 4.618152 5.065821 3.523135 4.661895 3.889976 2.521525 6.056009 4.729921 1.401806 2.429323 0.000000 6.527942 5.087844 6.500875 7.340837 7.850571 6.309935 4.817116 4.602585 4.306490 5.752149 4.853332 3.806285 6.743702 4.985776 2.422886 1.397178 2.800160 0.000000 6.228284 4.523870 7.427160 7.870459 8.212047 6.756516 5.072465 5.674334 4.683897 5.896974 4.932964 3.805386 7.248961 5.466319 2.422110 2.798832 1.397938 2.422083 0.000000 6.938729 5.220445 7.479253 8.189522 8.577903 6.904396 5.165332 5.475393 5.002103 6.361393 5.344027 4.307788 7.547942 5.580302 2.797855 2.423184 2.424188 1.398865 1.398514 0.000000 3.476860 4.026836 4.331068 3.990000 5.237648 5.625834 5.366785 4.602865 2.080997 3.115203 3.477233 1.121598 3.984393 4.611018 2.169694 2.805251 3.282232 4.129227 4.465240 4.805364 0.000000 2.653781 2.913787 4.867982 4.404543 5.132486 5.343862 4.931537 4.869184 2.189537 2.813685 2.961613 1.113016 4.152001 4.381230 2.175630 3.447122 2.621202 4.595329 4.014954 4.821843 1.787799 0.000000 5.260505 4.572937 4.623933 5.437023 6.201952 5.295147 4.504811 3.460449 2.862014 4.302335 3.829900 2.726076 4.984365 4.080353 2.164090 1.090773 3.416951 2.162395 3.889566 3.412808 2.722655 3.802375 0.000000 4.576384 3.358148 6.668778 6.636704 6.994313 6.203228 4.979615 5.624989 3.781203 4.646846 4.012612 2.733450 6.127486 5.062819 2.167885 3.419045 1.088643 3.888765 2.155759 3.408011 3.553780 2.367634 4.320253 0.000000 7.355682 5.947332 6.859916 7.879350 8.402298 6.749849 5.303481 4.862542 5.015811 6.459377 5.571590 4.678651 7.288274 5.479391 3.409953 2.157228 3.889545 1.089395 3.409540 2.160619 4.872568 5.558777 2.488247 4.978136 0.000000 6.878396 5.073165 8.367920 8.742047 8.996815 7.480674 5.712737 6.576687 5.585689 6.688284 5.695538 4.677356 8.105980 6.242902 3.408904 3.888018 2.157448 3.409228 1.089188 2.159851 5.373707 4.691373 4.978746 2.478801 4.309243 0.000000 7.996917 6.149319 8.449911 9.248406 9.584827 7.717440 5.859396 6.269701 6.056443 7.406672 6.321011 5.396731 8.577531 6.420053 3.886807 3.409481 3.410454 2.160244 2.160045 1.088952 5.871921 5.889755 4.311740 4.305524 2.488568 2.487857 0.000000 0.5737236 0.2314002 0.2063766 -24.32488 -24.32432 -24.32402 -14.08063 -10.18367 -10.18084 -10.09174 -10.09028 -9.97483 -9.93396 -9.92074 -9.91844 -9.91838 -9.91806 -9.91777 -1.27073 -1.26722 -1.20446 -1.18783 -1.16272 -1.16130 -1.15913 -1.15763 -0.96900 -0.80812 -0.76534 -0.72708 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0.81522 0.84288 0.85940 0.87498 0.88101 0.90288 0.92012 0.92681 0.93150 0.93713 0.95984 0.96375 0.99307 0.99923 1.00749 1.01917 1.03028 1.03930 1.06105 1.08482 1.09182 1.09974 1.10745 1.14854 1.15740 1.16022 1.17628 1.20590 1.22697 1.23131 1.26514 1.33181 1.36446 1.43788 1.50322 1.80601 1.84963 1.86757 1.90984 1.96384 1.98275 2.12138 2.21500 22.16683 22.29159 22.32207 22.40509 22.51107 22.51468 22.54361 22.59393 22.64820 22.66961 22.77792 31.45474 52.89216 52.91794 52.92530 52.94705 52.96277 52.97644 53.02353 53.06475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.33786 -24.33393 -24.32892 -24.32851 -24.32619 -24.32488 -24.32432 -24.32402 -14.08063 -10.18367 -10.18084 -10.09174 -10.09028 -9.97483 -9.93396 -9.92074 -9.91844 -9.91838 -9.91806 -9.91777 -1.27073 -1.26722 -1.20446 -1.18783 -1.16272 -1.16130 -1.15913 -1.15763 -0.96900 -0.80812 -0.76534 -0.72708 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13096 0.86128 1.02699 0.91498 1.40990 1.41737 1.10933 0.45696 0.48456 0.29691 1.13096 0.86128 1.02686 0.91720 1.37772 1.28593 1.27308 0.46483 0.38020 0.39048 1.13096 0.86125 1.03145 0.89460 1.42160 1.40992 1.11280 0.48801 0.48637 0.27486 1.13096 0.86126 1.03050 0.89494 1.40200 1.14981 1.39267 0.48003 0.30554 0.47008 1.13096 0.86126 1.03079 0.89518 1.17248 1.35857 1.41319 0.32468 0.44008 0.48719 1.13096 0.86126 1.02977 0.89795 1.15505 1.38013 1.40994 0.30281 0.47126 0.48483 1.13096 0.86125 1.03120 0.89343 1.32974 1.19938 1.41455 0.42541 0.34535 0.48227 1.13096 0.86124 1.03117 0.89575 1.40256 1.35251 1.18907 0.48001 0.43363 0.33424 1.15969 0.83039 0.85945 0.82304 0.88574 0.92968 1.13152 0.05126 0.11163 0.36389 1.17432 0.81401 0.76561 0.41970 0.87331 0.94236 0.71981 0.05020 0.07164 0.04800 1.17431 0.81398 0.76670 0.41081 0.92721 0.78611 0.82418 0.09768 0.00838 0.03295 1.17429 0.81413 0.73171 0.73075 0.79914 0.93928 0.91056 0.06402 0.20532 0.19829 1.17460 0.81387 0.82458 0.22745 0.84644 0.76985 0.77128 0.08439 0.08160 0.08964 1.17460 0.81388 0.82468 0.23053 0.73676 0.77692 0.87622 0.07574 0.07795 0.10218 1.17434 0.81401 0.75587 0.36348 0.86322 0.83262 0.91348 -0.04610 0.05549 -0.19311 1.17436 0.81403 0.75351 0.54231 0.89044 0.82810 0.91115 0.11897 0.23039 0.09030 1.17437 0.81403 0.75434 0.53916 0.88447 0.81755 0.92458 0.12086 0.17594 0.22018 1.17439 0.81412 0.75676 0.51161 0.87753 0.81393 0.92946 0.04580 0.13980 0.15880 1.17439 0.81412 0.75728 0.50767 0.88377 0.82399 0.91304 0.10447 0.20753 0.03269 1.17440 0.81414 0.75735 0.52262 0.89537 0.81702 0.90532 0.16510 0.16615 0.01795 0.50393 0.24204 0.50831 0.24861 0.51610 0.22714 0.51889 0.23763 0.51816 0.24482 0.51834 0.24647 0.51828 0.24376 -3.7586 0.9360 1.5118 4.1580 -109.9765 -114.2153 -109.9668 0.5550 1.4597 -1.4103 1.4097 -2.8291 1.4194 0.5550 1.4597 -1.4103 -22.4700 -3.9739 10.8048 8.0004 -36.4056 -7.6325 -7.8518 -1.1405 7.1548 4.5090 -4183.0729 -1054.3289 -894.8208 -75.1590 67.0614 -228.4977 -124.7743 7.3955 -128.8663 -914.1310 -824.6654 -324.8080 -74.1616 -5.4949 -69.9378 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.11162559999985 AuxInfo=1/0/N:20,18,19,16,17,12,15,10,11,13,14,1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:27FFFFFFFFNCCCCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;s1s9;s2s9s10;s9;s3s4s5s10;s6s7s8s11;s12;s15;s15;s16;s17;s18s19;s12;s12;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.681245 0.000000 3.647765 4.483468 0.000000 2.842444 4.887848 2.267421 0.000000 2.755248 4.357712 2.266673 2.275411 0.000000 4.269927 2.923156 3.647735 5.229942 3.940971 0.000000 4.876680 2.690876 4.651678 6.046952 5.508710 2.271715 0.000000 4.605158 3.642226 2.772212 4.641437 4.307310 2.271417 2.261158 0.000000 2.471933 2.476911 2.957673 3.181449 3.748579 3.686756 3.373234 2.878503 0.000000 1.441610 2.483991 2.433534 2.414008 2.426258 3.368715 3.918881 3.239567 1.428933 0.000000 2.495225 1.438837 3.138404 3.861303 3.533990 2.420053 2.426717 2.441240 1.430128 1.538115 0.000000 3.169805 3.183987 4.250432 3.967862 5.003871 5.018847 4.204462 4.086050 1.485579 2.666087 2.667641 0.000000 2.390457 3.899567 1.402258 1.412585 1.402232 3.840592 4.884722 3.529639 2.585792 1.531566 2.796792 3.802947 0.000000 3.912229 2.395099 3.319079 4.795240 4.141685 1.408306 1.405767 1.401697 2.597011 2.796200 1.536400 3.819381 3.554587 0.000000 4.580192 3.852313 5.071262 5.232549 6.211762 5.428707 4.011515 4.164416 2.479260 3.881344 3.388141 1.521152 4.965550 4.062884 0.000000 5.371597 4.573669 4.853877 5.473374 6.440971 5.388752 3.919025 3.647145 2.955903 4.352180 3.784599 2.557047 5.142171 3.987345 1.417500 0.000000 5.445904 4.426549 6.437228 6.477160 7.403507 6.365616 4.675614 5.335794 3.679801 4.998710 4.373891 2.538418 6.227282 5.041544 1.415481 2.446972 0.000000 6.728428 5.629595 6.086542 6.853243 7.776357 6.295773 4.519238 4.516337 4.319915 5.713434 4.976652 3.851274 6.498871 4.918589 2.451872 1.411420 2.823189 0.000000 6.791819 5.517258 7.413772 7.680359 8.594048 7.155864 5.196032 5.968320 4.847882 6.223932 5.443686 3.841767 7.390268 5.811969 2.454015 2.826871 1.413497 2.446202 0.000000 7.346878 6.043051 7.266434 7.844469 8.759689 7.126816 5.128010 5.621759 5.107797 6.526882 5.699110 4.356400 7.508832 5.761047 2.835870 2.450420 2.448605 1.414829 1.413272 0.000000 3.413869 4.117721 4.247180 3.541293 5.045836 5.759629 5.160193 4.656324 2.074057 2.987826 3.451599 1.105842 3.772502 4.610372 2.181156 2.970486 3.181266 4.262895 4.413240 4.850716 0.000000 2.962107 2.954337 4.973904 4.439635 5.290732 5.337600 4.550804 4.827982 2.134673 2.953123 2.941785 1.106173 4.274415 4.269034 2.176636 3.462129 2.638076 4.623584 4.047120 4.859594 1.789307 0.000000 5.140440 4.633544 3.957528 4.795813 5.761661 4.966810 3.883595 2.984157 2.700437 3.941633 3.555724 2.765079 4.449150 3.634610 2.179473 1.096010 3.439620 2.178696 3.922859 3.443902 3.000636 3.817297 0.000000 5.280847 4.373692 6.888469 6.660076 7.543740 6.713480 5.160209 5.988175 3.980974 5.128836 4.604244 2.738838 6.461208 5.488514 2.180332 3.441996 1.096935 3.920057 2.177608 3.440918 3.367488 2.380546 4.346969 0.000000 7.454440 6.372559 6.291209 7.291767 8.178385 6.594551 4.907422 4.635964 4.990367 6.313000 5.584367 4.729036 6.914806 5.285357 3.442541 2.174004 3.918526 1.095361 3.439531 2.179963 5.058289 5.589764 2.505265 5.015365 0.000000 7.553933 6.193615 8.449635 8.631572 9.520439 8.001424 5.979319 6.966275 5.786795 7.117448 6.309667 4.713795 8.353907 6.704564 3.444258 3.922192 2.176684 3.440463 1.095339 2.179667 5.281130 4.727247 5.018166 2.503335 4.347061 0.000000 8.427504 7.013076 8.219410 8.890154 9.785744 7.956610 5.875613 6.434428 6.172000 7.585140 6.699611 5.451800 8.540239 6.627254 3.931310 3.442767 3.441789 2.181186 2.179640 1.095442 5.923886 5.934202 4.348619 4.345866 2.512673 2.512618 0.000000 0.5130515 0.2253384 0.2019856 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= 210 210 210 210 210 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 48027 LenC2= 7874 LenP2D= 25737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.06D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 210 210 210 210 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1275.12512466298 -1275.14004709635 -0.014922433371 -1275.42522902113 -0.285181924783 -1275.43391722270 -0.008688201566 -1275.43689198846 -0.002974765757 -1275.43749805198 -0.000606063524 -1275.43752153142 -0.000023479437 -1275.43752572896 -0.000004197544 -1275.43740956221 0.000116166752 -1275.43741005083 -0.000000488624 -1275.43740999689 0.000000053939 -1275.43741020866 -0.000000211766 -1275.43741021312 -0.000000004464 -1275.43741021336 -0.000000000234 -1275.43741021338 -0.000000000022 -1275.43741021338 -0.000000000003 -1275.43741021 16 1.271618789496e+03 -6.566655085138e+03 2.241994693353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47874332e+00 3.68239801e-01 5.94801280e-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 25 26 27 9 9 9 9 9 9 9 9 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.008090019 -0.001062879 0.052433813 -0.014240676 -0.033936838 0.039351652 -0.024843775 -0.002950918 -0.064205799 -0.002717921 0.062465608 0.035072511 0.051295582 -0.045286942 0.019937868 0.070687955 -0.015116352 0.006245625 -0.044490303 -0.052647251 0.010594018 -0.018131453 0.050126463 -0.042077054 0.019200991 -0.010466068 0.000318841 -0.017675029 -0.000222854 -0.054645137 0.009675553 0.045448340 -0.028707386 -0.006188735 0.018806618 0.005139774 -0.020491988 -0.013680280 0.009024755 -0.006033292 0.014425582 0.016833327 0.006898094 0.003850091 0.006772945 0.003920988 0.004053068 -0.005511735 0.001116854 -0.000710213 0.005106401 -0.001831204 0.002677750 -0.010411232 -0.006785718 -0.006676111 0.006001556 -0.009012922 -0.004561484 -0.003035431 0.001231742 -0.008819703 0.000608846 0.003301596 -0.003636323 -0.004715988 0.002187574 0.002114714 -0.001737998 0.002344736 -0.000528083 0.004611227 -0.001248738 0.000808345 -0.003832522 -0.002470419 -0.002626766 0.002381942 -0.003789511 -0.001847515 -0.001554819 0.070687955 0.023464452 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1275.48006349031 -1275.48018764216 -0.000124151853 -1275.48018632901 0.000001313144 -1275.48033232801 -0.000145998993 -1275.48033208331 0.000000244697 -1275.48033282805 -0.000000744743 -1275.48033293069 -0.000000102634 -1275.48033293597 -0.000000005282 -1275.48033293659 -0.000000000616 -1275.48033293662 -0.000000000036 -1275.48033293667 -0.000000000047 -1275.48033294 11 1.269998876255e+03 -6.486102538115e+03 2.202921540460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.338220 -24.335750 -24.335251 -24.334839 -24.332090 -24.331228 -24.313981 -24.313348 -14.096984 -10.192757 -10.189962 -10.098315 -10.097833 -9.984881 -9.941523 -9.927244 -9.924811 -9.923993 -9.923768 -9.923544 -1.226467 -1.222946 -1.153978 -1.148340 -1.145589 -1.145225 -1.142327 -1.131911 -0.996080 -0.806083 -0.767320 -0.734723 -0.716878 -0.693680 -0.677296 -0.611942 -0.605467 -0.579676 -0.563887 -0.563790 -0.553450 -0.552270 -0.547231 -0.539997 -0.518663 -0.513744 -0.489529 -0.471647 -0.461053 -0.437754 -0.424981 -0.421665 -0.419349 -0.417441 -0.415329 -0.414446 -0.402188 -0.397843 -0.394461 -0.391367 -0.389977 -0.389083 -0.386894 -0.384120 -0.374473 -0.372386 -0.371110 -0.367558 -0.345836 -0.340812 -0.336443 -0.323275 -0.318280 -0.283156 -0.244933 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1.481433 1.758772 1.828225 1.850826 1.854719 1.935931 1.967373 2.104433 2.185111 22.138606 22.284492 22.317236 22.394101 22.504803 22.510507 22.536297 22.584193 22.633223 22.660370 22.757545 31.443622 52.867661 52.896478 52.905958 52.911926 52.961289 52.965966 53.012058 53.042321 37.166322 37.166479 37.166192 37.166670 37.166596 37.166412 37.167388 37.167387 22.044703 15.964922 15.965091 15.958217 15.957762 15.957505 15.955494 15.954962 15.955922 15.955756 15.955309 15.955642 3.267896 3.279552 3.506422 3.795748 3.861408 3.815373 3.857634 3.783117 2.167221 1.514162 1.686364 2.375819 2.120568 1.609535 1.853142 2.754396 2.396709 1.774939 1.609381 2.376647 2.445867 2.528901 2.756879 2.514796 2.134794 2.213171 1.927799 1.549905 1.841269 1.689938 1.648496 2.889428 3.077443 3.042996 3.140586 2.778732 1.866029 2.490167 3.127084 2.708556 1.426333 2.769751 3.207142 3.327906 3.475257 3.348456 3.249361 3.420195 2.780969 1.515909 2.238388 1.542855 1.485916 2.147597 1.138878 1.230927 2.325089 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6.373446 6.322109 6.437772 6.430830 6.514793 6.526767 57.413452 57.406050 57.390760 57.389845 57.405077 57.387625 57.406202 57.399492 57.387181 57.396477 57.381602 80.075149 135.443484 135.438787 135.438115 135.436785 135.432995 135.432991 135.432177 135.430010 1.269998876255D+03 PT3319.100S 2018-03-30T08:13:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 F F F F F F F F N C C C C C C C C C C C H H H H H H H -0.109246 -0.108541 -0.111811 -0.117774 -0.114378 -0.123972 -0.113542 -0.111143 -0.146282 0.121049 0.157682 -0.567499 0.316301 0.310542 0.466700 -0.353544 -0.425478 -0.222220 -0.218954 -0.235423 0.254028 0.243082 0.256760 0.243478 0.237024 0.235193 0.237968 0.00000 -24.33123 -24.31398 -24.31335 -14.09698 -10.19276 -10.18996 -10.09831 -10.09783 -9.98488 -9.94152 -9.92724 -9.92481 -9.92399 -9.92377 -9.92354 -1.22647 -1.22295 -1.15398 -1.14834 -1.14559 -1.14522 -1.14233 -1.13191 -0.99608 -0.80608 -0.76732 -0.73472 -0.71688 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180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13104 0.86124 1.02938 0.92589 1.38016 1.41351 1.10646 0.46174 0.49359 0.35149 1.13104 0.86124 1.02978 0.92544 1.40951 1.25159 1.23946 0.50051 0.39343 0.41007 1.13104 0.86120 1.03447 0.90938 1.40238 1.41190 1.09251 0.48874 0.49431 0.30825 1.13105 0.86121 1.03330 0.91241 1.40775 1.12046 1.37631 0.49306 0.33212 0.47512 1.13105 0.86120 1.03456 0.91000 1.10104 1.39454 1.41017 0.31483 0.47803 0.49051 1.13105 0.86121 1.03381 0.91169 1.15257 1.34500 1.40765 0.34818 0.45904 0.48726 1.13105 0.86119 1.03413 0.91210 1.24688 1.24009 1.41743 0.40117 0.39996 0.48942 1.13104 0.86119 1.03358 0.91238 1.39848 1.29883 1.20992 0.48871 0.43039 0.37351 1.15941 0.83070 0.84041 0.76512 0.91130 0.95840 1.15469 0.00063 0.11280 0.38929 1.17442 0.81398 0.76816 0.44679 0.84839 0.92084 0.73471 0.02192 0.05020 0.05295 1.17442 0.81398 0.76955 0.43473 0.92655 0.77255 0.80371 0.10368 -0.01602 0.02233 1.17431 0.81413 0.73596 0.71874 0.78881 0.95945 0.89595 0.06566 0.21240 0.16460 1.17485 0.81383 0.81669 0.32005 0.76996 0.77637 0.74708 0.07859 0.08206 0.08492 1.17484 0.81385 0.81736 0.31661 0.70384 0.74709 0.84315 0.06840 0.07641 0.09313 1.17438 0.81405 0.75549 0.38225 0.87046 0.80704 0.91432 -0.08730 0.13721 -0.22473 1.17438 0.81405 0.75268 0.55788 0.91426 0.78755 0.91312 0.12959 0.23445 0.07516 1.17440 0.81406 0.75261 0.55849 0.89517 0.78511 0.93023 0.09655 0.21182 0.20684 1.17442 0.81414 0.75683 0.52367 0.88886 0.77619 0.93782 0.00003 0.19171 0.15336 1.17442 0.81415 0.75718 0.52011 0.90266 0.78324 0.91668 0.10867 0.22510 0.01147 1.17443 0.81417 0.75728 0.53404 0.91128 0.77836 0.90997 0.13849 0.20507 0.01131 0.50813 0.23006 0.51009 0.23268 0.51304 0.23033 0.51544 0.24899 0.51522 0.24974 0.51526 0.25159 0.51512 0.24961 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 F F F F F F F F N C C C C C C C C C C C H H H H H H H -0.154498 -0.152064 -0.134184 -0.142766 -0.125944 -0.137444 -0.133419 -0.138026 -0.122756 0.167641 0.194507 -0.530011 0.335613 0.345322 0.456821 -0.353110 -0.425285 -0.217029 -0.213669 -0.234403 0.261805 0.257229 0.256627 0.235574 0.235048 0.233150 0.235271 0.00000 -1.62271316e+00 4.43974467e-01 3.71483203e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1245 1.1285 0.9442 4.3791 -108.2354 -118.3111 -109.6141 0.7014 -1.6730 -0.1995 3.8181 -6.2575 2.4394 0.7014 -1.6730 -0.1995 -37.2979 -11.5038 14.9042 11.5170 -34.8670 -4.2876 -15.7824 -2.7897 7.0709 3.0685 -4095.5027 -1210.1863 -936.0934 -98.5537 47.4111 -236.0544 -108.5580 16.7498 -114.3408 -977.7421 -835.8299 -361.3477 -63.6541 0.1193 -70.3982 0 -1275.4803329 5.248E-9 7.361E-5 2.8386908,-4.6523158,1.813625,0.5214902,-1.2438475,-0.1483014 C01 [X(C11H7F8N1)] -1.6227132 0.4439745 0.3714832 @ -0.000050062 0.000007515 -0.000140053 0.000006795 0.000000333 -0.000008052 -0.000008948 0.000005848 -0.000016453 -0.000024381 0.000168350 0.000079594 0.000059884 -0.000020019 0.000016316 -0.000039556 0.000001216 -0.000003460 -0.000200341 -0.000190406 0.000013438 0.000011823 0.000014796 -0.000009144 -0.000034687 0.000024804 -0.000171144 0.000090639 0.000044994 0.000274624 0.000019707 -0.000089594 -0.000033549 0.000001520 0.000019109 0.000089431 -0.000053563 -0.000190641 -0.000082023 0.000253211 0.000207066 0.000038494 -0.000024653 -0.000038584 0.000036213 -0.000014753 0.000005739 -0.000038456 0.000018575 0.000031181 -0.000008575 0.000022967 0.000016654 -0.000003980 -0.000012486 -0.000011543 -0.000026119 -0.000006363 -0.000008666 0.000012510 -0.000007868 0.000001846 0.000004845 -0.000002605 -0.000006957 -0.000010062 0.000001106 0.000006167 0.000003990 -0.000003986 -0.000002303 -0.000003218 0.000000985 0.000000745 -0.000003604 -0.000002010 -0.000001440 -0.000005361 -0.000000952 0.000003790 -0.000006200 298.11162559999985 AuxInfo=1/0/N:20,18,19,16,17,12,15,10,11,13,14,1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:27FFFFFFFFNCCCCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;s1s9;s2s9s10;s9;s3s4s5s10;s6s7s8s11;s12;s15;s15;s16;s17;s18s19;s12;s12;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000283348 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H7F8N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.11162559999985 0 1 AuxInfo=1/0/N:20,18,19,16,17,12,15,10,11,13,14,1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:27FFFFFFFFNCCCCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;s1s9;s2s9s10;s9;s3s4s5s10;s6s7s8s11;s12;s15;s15;s16;s17;s18s19;s12;s12;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23075.inp" -scrdir="/scratch/" chk=000283348-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 000283348 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 19 19 19 19 19 19 19 19 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000292 0.000076 0.144212 0.032925 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.341298e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1737.7018414182 214 508 214 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.11162559999985 AuxInfo=1/0/N:20,18,19,16,17,12,15,10,11,13,14,1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:27FFFFFFFFNCCCCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;s1s9;s2s9s10;s9;s3s4s5s10;s6s7s8s11;s12;s15;s15;s16;s17;s18s19;s12;s12;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.681245 0.000000 3.647765 4.483467 0.000000 2.842444 4.887847 2.267421 0.000000 2.755248 4.357711 2.266674 2.275411 0.000000 4.269926 2.923155 3.647734 5.229942 3.940971 0.000000 4.876680 2.690876 4.651678 6.046952 5.508711 2.271715 0.000000 4.605158 3.642226 2.772212 4.641437 4.307309 2.271417 2.261158 0.000000 2.471934 2.476911 2.957673 3.181448 3.748579 3.686756 3.373235 2.878502 0.000000 1.441610 2.483991 2.433534 2.414007 2.426257 3.368715 3.918881 3.239567 1.428934 0.000000 2.495225 1.438837 3.138404 3.861302 3.533990 2.420053 2.426718 2.441240 1.430128 1.538115 0.000000 3.169806 3.183987 4.250432 3.967861 5.003871 5.018846 4.204463 4.086049 1.485578 2.666087 2.667641 0.000000 2.390458 3.899567 1.402258 1.412585 1.402232 3.840592 4.884723 3.529639 2.585792 1.531566 2.796792 3.802946 0.000000 3.912229 2.395099 3.319079 4.795239 4.141685 1.408306 1.405768 1.401697 2.597011 2.796200 1.536400 3.819380 3.554587 0.000000 4.580192 3.852312 5.071262 5.232549 6.211762 5.428706 4.011514 4.164415 2.479260 3.881345 3.388140 1.521152 4.965550 4.062883 0.000000 5.371597 4.573668 4.853876 5.473373 6.440971 5.388751 3.919025 3.647144 2.955902 4.352180 3.784598 2.557047 5.142170 3.987344 1.417500 0.000000 5.445905 4.426549 6.437228 6.477160 7.403508 6.365616 4.675614 5.335794 3.679802 4.998711 4.373892 2.538419 6.227283 5.041544 1.415482 2.446973 0.000000 6.728428 5.629595 6.086541 6.853243 7.776357 6.295772 4.519238 4.516336 4.319915 5.713435 4.976651 3.851274 6.498871 4.918589 2.451872 1.411421 2.823190 0.000000 6.791819 5.517258 7.413771 7.680357 8.594047 7.155863 5.196031 5.968319 4.847881 6.223932 5.443685 3.841767 7.390267 5.811969 2.454015 2.826871 1.413496 2.446202 0.000000 7.346878 6.043051 7.266434 7.844468 8.759689 7.126816 5.128011 5.621759 5.107797 6.526882 5.699110 4.356400 7.508831 5.761047 2.835870 2.450421 2.448605 1.414829 1.413272 0.000000 3.413870 4.117721 4.247180 3.541293 5.045836 5.759629 5.160194 4.656324 2.074057 2.987826 3.451599 1.105842 3.772502 4.610371 2.181157 2.970486 3.181266 4.262895 4.413239 4.850715 0.000000 2.962108 2.954338 4.973904 4.439634 5.290732 5.337599 4.550804 4.827982 2.134673 2.953124 2.941785 1.106173 4.274416 4.269034 2.176636 3.462129 2.638076 4.623584 4.047119 4.859594 1.789306 0.000000 5.140441 4.633543 3.957528 4.795813 5.761661 4.966810 3.883595 2.984157 2.700437 3.941634 3.555724 2.765079 4.449150 3.634610 2.179473 1.096010 3.439621 2.178695 3.922858 3.443902 3.000637 3.817297 0.000000 5.280847 4.373692 6.888469 6.660075 7.543740 6.713480 5.160209 5.988175 3.980974 5.128836 4.604243 2.738839 6.461208 5.488513 2.180332 3.441996 1.096935 3.920057 2.177608 3.440918 3.367488 2.380546 4.346969 0.000000 7.454440 6.372559 6.291209 7.291767 8.178385 6.594551 4.907423 4.635964 4.990367 6.313000 5.584367 4.729036 6.914806 5.285357 3.442541 2.174004 3.918526 1.095361 3.439531 2.179963 5.058289 5.589764 2.505265 5.015365 0.000000 7.553934 6.193615 8.449635 8.631572 9.520439 8.001423 5.979319 6.966275 5.786795 7.117448 6.309667 4.713796 8.353907 6.704563 3.444258 3.922192 2.176684 3.440463 1.095339 2.179667 5.281131 4.727247 5.018166 2.503335 4.347061 0.000000 8.427505 7.013076 8.219410 8.890153 9.785744 7.956610 5.875613 6.434428 6.171999 7.585141 6.699611 5.451800 8.540240 6.627254 3.931310 3.442768 3.441789 2.181186 2.179640 1.095442 5.923886 5.934202 4.348618 4.345866 2.512673 2.512618 0.000000 C11H7F8N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.11162559999985 AuxInfo=1/0/N:20,18,19,16,17,12,15,10,11,13,14,1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:27FFFFFFFFNCCCCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;s1s9;s2s9s10;s9;s3s4s5s10;s6s7s8s11;s12;s15;s15;s16;s17;s18s19;s12;s12;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5130516 0.2253384 0.2019856 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= 9045 NPrTT= 48027 LenC2= 7874 LenP2D= 25737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.06D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1275.14325565007 -1275.09445543784 0.048800212222 -1275.45983936174 -0.365383923896 -1275.47422273511 -0.014383373367 -1275.47865679250 -0.004434057390 -1275.48025178022 -0.001594987726 -1275.48029006358 -0.000038283360 -1275.48029710874 -0.000007045158 -1275.48023839374 0.000058715004 -1275.48023862122 -0.000000227483 -1275.48023870353 -0.000000082309 -1275.48023883702 -0.000000133490 -1275.48023884885 -0.000000011834 -1275.48023884894 -0.000000000091 -1275.48023884904 -0.000000000096 -1275.48023884911 -0.000000000074 -1275.48023885 16 1.269999264150e+03 -6.486103429805e+03 2.202922085388e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754503. IVT= 158908 IEndB= 158908 NGot= 939524096 MDV= 674738674 LenX= 674738674 LenY= 674692437 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269603910. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.25D-14 1.19D-09 XBig12= 2.25D+02 6.09D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.25D-14 1.19D-09 XBig12= 5.80D+01 1.19D+00. 81 vectors produced by pass 2 Test12= 1.25D-14 1.19D-09 XBig12= 4.12D-01 7.17D-02. 81 vectors produced by pass 3 Test12= 1.25D-14 1.19D-09 XBig12= 4.10D-04 2.86D-03. 71 vectors produced by pass 4 Test12= 1.25D-14 1.19D-09 XBig12= 1.14D-07 2.55D-05. 16 vectors produced by pass 5 Test12= 1.25D-14 1.19D-09 XBig12= 1.45D-11 3.08D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.19D-09 XBig12= 3.72D-15 9.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 414 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.743 10.907 96.751 -1.563 -12.586 114.280 261.124 29.136 165.283 -1.886 -30.243 232.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1812.100S 2018-03-30T08:21:35.000+02:00 -24.33822 -24.33574 -24.33525 -24.33484 -24.33208 -24.33121 -24.31398 -24.31334 -14.09695 -10.19276 -10.18996 -10.09830 -10.09782 -9.98488 -9.94152 -9.92724 -9.92481 -9.92399 -9.92377 -9.92354 -1.22647 -1.22294 -1.15398 -1.14834 -1.14559 -1.14522 -1.14232 -1.13191 -0.99607 -0.80608 -0.76732 -0.73472 -0.71688 -0.69368 -0.67730 -0.61194 -0.60546 -0.57967 -0.56389 -0.56378 -0.55345 -0.55227 -0.54723 -0.53999 -0.51866 -0.51374 -0.48953 -0.47165 -0.46105 -0.43775 -0.42498 -0.42167 -0.41934 -0.41743 -0.41532 -0.41444 -0.40219 -0.39784 -0.39446 -0.39137 -0.38998 -0.38908 -0.38689 -0.38411 -0.37447 -0.37238 -0.37110 -0.36755 -0.34583 -0.34081 -0.33644 -0.32328 -0.31828 -0.28314 -0.24493 -0.24185 -0.06691 -0.05931 -0.05662 -0.05025 -0.01886 -0.00592 0.01530 0.02083 0.04729 0.06294 0.06562 0.07938 0.08546 0.09662 0.10099 0.11229 0.11821 0.12646 0.13081 0.13325 0.14774 0.15372 0.16711 0.17384 0.18273 0.20663 0.21405 0.22674 0.23285 0.24560 0.24937 0.25875 0.26688 0.27783 0.28028 0.29277 0.30181 0.31169 0.32159 0.33543 0.33960 0.34478 0.34783 0.35150 0.37203 0.37790 0.38302 0.38888 0.39125 0.40209 0.41318 0.41776 0.43364 0.45500 0.45823 0.47159 0.48983 0.51055 0.53496 0.54672 0.58430 0.60070 0.61130 0.62812 0.63907 0.67586 0.69091 0.71211 0.72453 0.73454 0.75039 0.76695 0.77859 0.79198 0.79686 0.82215 0.84529 0.85018 0.85869 0.88725 0.89356 0.91239 0.92434 0.92790 0.93365 0.94316 0.96694 0.98346 0.99220 1.00336 1.01053 1.01964 1.02922 1.04086 1.06999 1.07751 1.08614 1.09832 1.12987 1.14048 1.15170 1.15912 1.19638 1.20797 1.23854 1.25053 1.30722 1.35214 1.43718 1.48145 1.75877 1.82820 1.85082 1.85471 1.93593 1.96740 2.10444 2.18512 22.13862 22.28449 22.31724 22.39411 22.50481 22.51052 22.53630 22.58420 22.63322 22.66037 22.75754 31.44365 52.86767 52.89648 52.90596 52.91193 52.96129 52.96597 53.01206 53.04233 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 F F F F F F F F N C C C C C C C C C C C H H H H H H H -0.154548 -0.152105 -0.134168 -0.142751 -0.125945 -0.137462 -0.133449 -0.138092 -0.122629 0.167831 0.194377 -0.530217 0.335545 0.345518 0.457000 -0.353226 -0.425398 -0.217022 -0.213707 -0.234404 0.261829 0.257246 0.256659 0.235619 0.235053 0.233167 0.235279 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F F F F F F F F N C C C C C C C C C C C -0.154548 -0.152105 -0.134168 -0.142751 -0.125945 -0.137462 -0.133449 -0.138092 -0.122629 0.167831 0.194377 -0.011142 0.335545 0.345518 0.457000 -0.096567 -0.189779 0.018031 0.019461 0.000875 0.00000 1.52916052e+00 -7.89080405e-01 -8.70363273e-02 1.57743158e+02 1.09072496e+01 9.67510511e+01 -1.56347171e+00 -1.25859825e+01 1.14280293e+02 -11.0167 -7.6970 -5.5798 -0.0008 -0.0004 -0.0003 11.2867 15.6241 20.2625 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0288 15.0094 20.0999 30.9132 38.7619 85.2148 98.1021 116.3572 148.1933 172.2618 183.8752 227.9367 248.9373 262.8558 269.4912 288.5229 292.6762 361.1747 370.5582 399.9822 403.0133 454.5850 460.1976 485.6613 515.7301 521.6451 548.1975 571.5913 613.3713 616.6138 662.1634 698.6124 705.5089 745.2431 763.3767 810.0681 841.7963 856.1950 914.2195 930.8236 935.9538 969.0581 982.2579 990.8886 1002.0075 1020.9414 1024.8882 1027.7216 1044.4229 1048.1577 1071.3041 1085.5820 1099.6411 1175.4468 1175.8428 1191.5321 1208.3102 1219.5759 1231.9019 1315.7587 1348.3879 1387.4906 1442.6890 1463.5629 1486.4613 1500.8834 1597.7207 1616.8998 2997.0375 3053.1830 3123.4623 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