Gaussian 09 GINC-KIMIK2101 CBGUSER 000115214 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 297.17120959999977 0 1 AuxInfo=1/0/N:22,20,21,14,13,12,18,19,11,10,9,17,15,16,1,2,3,7,8,6,5,4/E:(2,3)(7,8)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2,20.2/rA:31FFFONN2N2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;s6s7;s5;;s9s10;s9;s10;s12s13;s4s5s7;s1s2s3s10;s4;s17;s17;s18;s19;s20s21;s11;s12;s13;s14;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27745.inp" -scrdir="/scratch/" chk=000115214.chk nprocshared=8 mem=21GB #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 000115214 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 19 19 19 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1 1 1 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 R30 R31 R32 R33 1 2 3 4 4 5 5 5 6 7 7 9 9 10 10 10 11 12 12 13 13 14 17 17 18 18 19 19 20 20 21 21 22 16 16 16 15 17 6 9 15 8 8 15 11 12 11 13 16 23 14 24 14 25 26 18 19 20 27 21 28 22 29 22 30 31 1.366 1.3658 1.365 1.321 1.3877 1.3434 1.3829 1.3621 1.3273 1.3767 1.3132 1.3947 1.3949 1.395 1.395 1.4913 1.086 1.395 1.0873 1.3948 1.0865 1.0862 1.3817 1.3816 1.395 1.0858 1.3949 1.0857 1.3948 1.086 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 15 6 6 9 5 8 6 5 5 11 11 11 13 9 9 10 9 9 14 10 10 14 12 12 13 4 4 5 1 1 1 2 2 3 4 4 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 9 15 15 8 15 7 11 12 12 13 16 16 10 23 23 14 24 24 14 25 25 13 26 26 5 7 7 2 3 10 3 10 10 18 19 19 20 27 27 21 28 28 22 29 29 22 30 30 21 31 31 122.5407 122.1247 109.3893 128.486 105.1955 105.6454 111.0612 120.0168 119.9808 120.0025 119.9954 120.0303 119.9743 120.0014 122.1514 117.7974 120.0034 121.6707 118.3235 120.0022 121.083 118.9148 119.9951 120.0108 119.994 124.9072 126.3841 108.7086 105.1018 105.5475 113.6315 105.5577 113.597 112.6284 119.0421 119.0493 121.9086 119.0496 121.0679 119.8825 119.0484 121.075 119.8766 119.9909 120.0045 120.0046 119.9955 120.0028 120.0018 120.0071 119.9969 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 17 17 15 15 9 15 6 6 15 15 6 6 9 9 5 15 8 8 5 5 12 12 5 5 11 11 13 13 16 16 11 11 16 16 11 11 11 13 13 13 9 9 24 24 10 10 25 25 4 4 19 19 4 4 18 18 17 17 27 27 17 17 28 28 18 18 29 29 19 19 30 30 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 15 15 17 17 6 6 9 9 9 9 15 15 15 15 8 8 15 15 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 7 18 19 8 8 11 12 11 12 4 7 4 7 7 6 4 5 10 23 10 23 14 24 14 24 9 23 9 23 14 25 14 25 1 2 3 1 2 3 13 26 13 26 12 26 12 26 20 27 20 27 21 28 21 28 22 29 22 29 22 30 22 30 21 31 21 31 20 31 20 31 179.9643 0.0078 90.0016 -89.9628 179.9961 -0.0106 -150.0527 29.9901 29.9554 -150.0018 -179.9768 -0.0138 0.0159 179.9789 0.0307 -0.0395 179.9937 0.0314 -179.9464 2.6779 0.0108 -177.3649 179.9545 0.5298 -0.0027 -179.4275 -0.0133 177.4751 179.9952 -2.5164 0.0078 179.9716 179.9993 -0.0369 179.9922 -59.911 60.0347 0.0008 120.0976 -119.9568 -0.0028 -179.8701 179.441 -0.4263 0.0003 179.8676 -179.9644 -0.0971 -179.9584 0.0917 0.0048 -179.945 179.9669 -0.0836 0.0036 179.9531 -0.008 -179.996 179.9424 -0.0456 -0.0089 179.9872 -179.959 0.037 0.0028 179.9992 179.9908 -0.0128 0.0057 -179.9906 -179.9903 0.0133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 186 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 31 31 31 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= 11325 NPrTT= 59829 LenC2= 9591 LenP2D= 30971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.45D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00156 0.00674 0.01413 0.01705 0.01790 0.02103 0.02108 0.02152 0.02154 0.02157 0.02159 0.02165 0.02177 0.02185 0.02194 0.02200 0.02226 0.02240 0.02288 0.02344 0.02489 0.02601 0.03075 0.04237 0.07085 0.10502 0.10968 0.15392 0.15635 0.15899 0.15974 0.16011 0.16025 0.16044 0.16060 0.16091 0.17324 0.21464 0.21681 0.22019 0.23190 0.23608 0.23675 0.24296 0.24852 0.25060 0.25204 0.25782 0.26182 0.27690 0.30374 0.31331 0.34762 0.35096 0.35198 0.35258 0.35266 0.35286 0.35292 0.35330 0.35421 0.36395 0.39756 0.41683 0.42516 0.42684 0.42738 0.43675 0.44874 0.46228 0.46466 0.46542 0.46621 0.47324 0.48322 0.48789 0.49946 0.50318 0.51100 0.51354 0.53641 0.55052 0.59130 0.62913 0.65820 0.79988 RFO step: Lambda=-7.64344308D-09. 1 2 0.00105107 0.00000070 0.00000061 0.00000001 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 R29 R30 R31 R32 R33 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 A49 A50 A51 A52 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.67282 2.69238 2.67747 2.56139 2.73186 2.69618 2.70638 2.61981 2.52726 2.66686 2.56697 2.66906 2.67919 2.66646 2.66958 2.84103 2.06038 2.66123 2.06402 2.66757 2.06676 2.06753 2.66302 2.66388 2.67409 2.06344 2.66553 2.06771 2.66942 2.06946 2.67483 2.06891 2.06891 2.17565 2.08947 1.87281 2.32088 1.84998 1.84505 1.94264 2.10957 2.06829 2.10531 2.11815 2.07617 2.08820 2.07466 2.10610 2.10235 2.08432 2.08303 2.11583 2.07497 2.10002 2.10814 2.10893 2.08352 2.09073 2.10080 2.26809 1.91430 1.84531 1.86418 1.96593 1.84428 1.96581 1.96864 2.17379 1.96620 2.14319 2.05089 2.10829 2.12400 2.06908 2.09312 2.12098 2.11429 2.07286 2.09604 2.09824 2.08429 2.10066 2.09069 2.09685 2.09564 -3.11448 0.02371 -0.03718 3.10826 3.13539 0.00081 3.03737 -0.09961 -0.11336 3.03284 3.13761 -0.00121 0.00434 -3.13448 -0.00014 -0.00059 -3.13737 0.00110 3.13730 0.00943 -0.00900 -3.13687 -3.13902 0.00013 0.00717 -3.13687 0.00646 3.13437 3.10871 -0.04657 -0.00207 -3.13185 -3.10405 0.04935 2.60426 -1.59362 0.49228 -0.57598 1.50932 -2.68797 -0.00267 3.13609 3.14142 -0.00300 0.00014 -3.13861 3.12986 -0.00889 -3.13680 0.00720 0.00056 -3.13862 3.13700 -0.00681 -0.00082 3.13855 0.00010 -3.14149 3.13926 -0.00233 0.00041 3.14149 -3.13893 0.00215 -0.00048 3.14147 3.14111 -0.00012 0.00022 3.14146 -3.14086 0.00038 -0.00001 -0.00003 0.00004 0.00000 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0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00002 0.00009 -0.00007 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 -0.00003 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00067 0.00071 -0.00004 -0.00006 -0.00001 -0.00007 -0.00080 -0.00079 -0.00073 -0.00072 0.00011 0.00008 0.00005 0.00001 0.00003 0.00001 -0.00009 -0.00006 -0.00009 -0.00007 -0.00010 -0.00008 0.00005 0.00006 0.00006 0.00007 0.00007 0.00005 0.00011 0.00009 0.00000 0.00004 -0.00004 0.00000 -0.00127 -0.00128 -0.00121 -0.00123 -0.00125 -0.00117 0.00002 -0.00002 0.00001 -0.00003 -0.00005 -0.00001 -0.00008 -0.00005 -0.00004 -0.00007 -0.00003 -0.00005 0.00001 -0.00002 0.00000 -0.00003 0.00004 0.00002 0.00006 0.00005 0.00002 0.00001 0.00005 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 2.67287 2.69230 2.67750 2.56139 2.73186 2.69612 2.70641 2.61982 2.52730 2.66684 2.56697 2.66905 2.67919 2.66645 2.66959 2.84103 2.06038 2.66123 2.06402 2.66757 2.06677 2.06753 2.66302 2.66390 2.67411 2.06344 2.66551 2.06771 2.66939 2.06946 2.67485 2.06891 2.06890 2.17566 2.08949 1.87284 2.32084 1.84997 1.84506 1.94264 2.10954 2.06828 2.10535 2.11813 2.07626 2.08813 2.07465 2.10611 2.10234 2.08430 2.08303 2.11585 2.07499 2.10002 2.10811 2.10892 2.08354 2.09072 2.10079 2.26812 1.91427 1.84530 1.86415 1.96590 1.84432 1.96583 1.96864 2.17378 1.96620 2.14320 2.05087 2.10828 2.12403 2.06908 2.09311 2.12099 2.11429 2.07284 2.09605 2.09823 2.08430 2.10065 2.09069 2.09686 2.09564 -3.11380 0.02442 -0.03723 3.10821 3.13538 0.00074 3.03657 -0.10040 -0.11409 3.03212 3.13772 -0.00113 0.00438 -3.13447 -0.00011 -0.00057 -3.13747 0.00104 3.13721 0.00936 -0.00910 -3.13696 -3.13897 0.00018 0.00724 -3.13680 0.00654 3.13442 3.10882 -0.04648 -0.00207 -3.13181 -3.10409 0.04934 2.60300 -1.59491 0.49107 -0.57721 1.50807 -2.68914 -0.00265 3.13607 3.14143 -0.00303 0.00009 -3.13863 3.12978 -0.00894 -3.13684 0.00713 0.00054 -3.13868 3.13701 -0.00683 -0.00082 3.13853 0.00013 -3.14147 3.13933 -0.00228 0.00042 3.14150 -3.13888 0.00219 -0.00050 3.14144 3.14110 -0.00014 0.00021 3.14146 -3.14085 0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.005517 0.001051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.046545e-08 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 R29 R30 R31 R32 R33 1 2 3 4 4 5 5 5 6 7 7 9 9 10 10 10 11 12 12 13 13 14 17 17 18 18 19 19 20 20 21 21 22 16 16 16 15 17 6 9 15 8 8 15 11 12 11 13 16 23 14 24 14 25 26 18 19 20 27 21 28 22 29 22 30 31 1.4144 1.4247 1.4169 1.3554 1.4456 1.4268 1.4322 1.3863 1.3374 1.4112 1.3584 1.4124 1.4178 1.411 1.4127 1.5034 1.0903 1.4083 1.0922 1.4116 1.0937 1.0941 1.4092 1.4097 1.4151 1.0919 1.4105 1.0942 1.4126 1.0951 1.4155 1.0948 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 15 6 6 9 5 8 6 5 5 11 11 11 13 9 9 10 9 9 14 10 10 14 12 12 13 4 4 5 1 1 1 2 2 3 4 4 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 9 15 15 8 15 7 11 12 12 13 16 16 10 23 23 14 24 24 14 25 25 13 26 26 5 7 7 2 3 10 3 10 10 18 19 19 20 27 27 21 28 28 22 29 29 22 30 30 21 31 31 124.6554 119.718 107.304 132.9764 105.996 105.7135 111.3053 120.8697 118.5045 120.6253 121.3609 118.9557 119.6452 118.8693 120.6704 120.4556 119.4228 119.349 121.2281 118.8871 120.3221 120.7874 120.8328 119.3767 119.7903 120.3668 129.9517 109.6812 105.7287 106.8095 112.6393 105.6693 112.6325 112.795 124.549 112.655 122.7956 117.5073 120.7961 121.6964 118.5496 119.9269 121.5233 121.1396 118.7662 120.0942 120.22 119.4209 120.359 119.7878 120.1408 120.0715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 17 17 15 15 9 15 6 6 15 15 6 6 9 9 5 15 8 8 5 5 12 12 5 5 11 11 13 13 16 16 11 11 16 16 11 11 11 13 13 13 9 9 24 24 10 10 25 25 4 4 19 19 4 4 18 18 17 17 27 27 17 17 28 28 18 18 29 29 19 19 30 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 15 15 17 17 6 6 9 9 9 9 15 15 15 15 8 8 15 15 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 7 18 19 8 8 11 12 11 12 4 7 4 7 7 6 4 5 10 23 10 23 14 24 14 24 9 23 9 23 14 25 14 25 1 2 3 1 2 3 13 26 13 26 12 26 12 26 20 27 20 27 21 28 21 28 22 29 22 29 22 30 22 30 21 31 21 31 20 31 20 -178.4464 1.3584 -2.1303 178.0903 179.6448 0.0462 174.0286 -5.7072 -6.4953 173.7689 179.772 -0.0691 0.2485 -179.5926 -0.008 -0.0337 -179.7582 0.0629 179.7543 0.5402 -0.5155 -179.7296 -179.8525 0.0073 0.4111 -179.7292 0.3702 179.586 178.1161 -2.6681 -0.1185 -179.4419 -177.8491 2.8275 149.2132 -91.3078 28.2055 -33.0014 86.4775 -154.0092 -0.153 179.6849 179.99 -0.1721 0.0078 -179.8294 179.328 -0.5093 -179.7255 0.4124 0.0322 -179.8299 179.737 -0.3903 -0.0468 179.8259 0.0057 -179.9942 179.8665 -0.1335 0.0233 179.9941 -179.8473 0.1234 -0.0276 179.9929 179.9723 -0.0071 0.0127 179.9921 -179.9578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 297.17120959999977 AuxInfo=1/0/N:22,20,21,14,13,12,18,19,11,10,9,17,15,16,1,2,3,7,8,6,5,4/E:(2,3)(7,8)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2,20.2/rA:31FFFONN2N2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;s6s7;s5;;s9s10;s9;s10;s12s13;s4s5s7;s1s2s3s10;s4;s17;s17;s18;s19;s20s21;s11;s12;s13;s14;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168806 0.000000 2.174564 2.174582 0.000000 6.169124 4.600375 5.109206 0.000000 6.052711 5.252699 5.234569 2.379032 0.000000 7.144172 6.538486 6.327706 3.478414 1.343396 0.000000 7.879343 6.676189 6.760877 2.351059 2.174222 2.229436 0.000000 8.144580 7.270875 7.139892 3.435001 2.121633 1.327343 1.376665 0.000000 4.807854 4.309642 4.290940 2.978663 1.382881 2.385969 3.521612 3.449853 0.000000 2.392306 2.391704 2.377722 4.193326 3.679316 4.763343 5.607626 5.779587 2.415999 0.000000 3.679511 2.999368 2.982463 2.919498 2.405701 3.598032 4.228851 4.485246 1.394741 1.394994 0.000000 4.987834 4.987575 4.968779 4.275676 2.405369 2.860251 4.525530 4.119333 1.394861 2.789750 2.415896 0.000000 2.736158 3.467572 3.454106 5.195577 4.172675 5.017748 6.286885 6.202536 2.789794 1.394991 2.416143 2.415982 0.000000 4.130855 4.647770 4.631233 5.229078 3.679131 4.233712 5.834656 5.500450 2.416121 2.416073 2.789848 1.394987 1.394818 0.000000 6.604112 5.377830 5.573391 1.321003 1.362121 2.207955 1.313165 2.143518 2.472289 4.365014 2.989796 3.660419 5.132307 4.849110 0.000000 1.366009 1.365849 1.364986 4.858059 4.905983 6.069007 6.610403 6.969830 3.781960 1.491298 2.500447 4.281048 2.499740 3.781572 5.335296 0.000000 7.182995 5.375952 6.011491 1.387674 3.651662 4.567898 2.848623 4.177195 4.365518 5.419612 4.216601 5.650472 6.499516 6.597130 2.375448 5.864923 0.000000 7.626192 5.812687 6.132396 2.386728 4.459401 5.286369 3.493675 4.797986 5.179195 6.038220 4.862069 6.544323 7.243331 7.459924 3.219769 6.280800 1.381742 0.000000 7.987887 6.097611 7.074950 2.386728 4.458856 5.285587 3.493034 4.797363 5.178665 6.274103 5.152694 6.316717 7.242118 7.260663 3.219508 6.743090 1.381640 2.415840 0.000000 8.805029 6.879398 7.311076 3.658680 5.775221 6.519786 4.533886 5.869266 6.543436 7.353076 6.220947 7.893033 8.576314 8.813054 4.476257 7.487409 2.393135 1.394993 2.789782 0.000000 9.119975 7.121636 8.117838 3.658608 5.774775 6.519161 4.533424 5.868796 6.542958 7.547884 6.450561 7.705303 8.575191 8.644952 4.476048 7.879114 2.392992 2.789684 1.394946 2.416000 0.000000 9.488593 7.469219 8.221692 4.150804 6.331054 7.055680 4.972729 6.337022 7.127938 8.020009 6.905296 8.400543 9.169750 9.338595 4.986936 8.208225 2.763130 2.415924 2.415982 1.394804 1.394854 0.000000 4.009514 2.858867 2.812504 2.379168 2.679376 3.931674 4.019760 4.551668 2.176447 2.130379 1.086032 3.413711 3.384639 3.874723 2.782922 2.668776 3.506802 3.955071 4.588153 5.298138 5.786022 6.081633 0.000000 6.039508 6.047496 6.031487 4.794587 2.670731 2.629512 4.549862 3.876664 2.172671 3.876706 3.412194 1.087318 3.389739 2.137179 3.953287 5.367961 6.117785 7.062926 6.678949 8.375693 8.054490 8.811612 4.333029 0.000000 2.389194 3.717323 3.708552 6.192117 5.258970 6.077468 7.370097 7.280210 3.876107 2.165944 3.407888 3.393140 1.086452 2.142735 6.202009 2.725041 7.456580 8.174510 8.169971 9.483171 9.479150 10.071903 4.286218 4.271802 0.000000 4.758776 5.542071 5.527198 6.235033 4.556650 4.906671 6.674125 6.197897 3.400469 3.400336 3.876015 2.154400 2.154069 1.086169 5.778963 4.652236 7.599177 8.504093 8.191609 9.851204 9.582661 10.334255 4.960809 2.454193 2.463134 0.000000 7.255752 5.604910 5.550831 2.631011 4.344542 5.149109 3.630553 4.775383 4.983148 5.718701 4.568420 6.373794 6.964091 7.242924 3.290449 5.904320 2.153301 1.085818 3.400569 2.152750 3.875500 3.399120 3.594544 6.949143 7.879867 8.304778 0.000000 7.918237 6.120127 7.277720 2.631143 4.343684 5.147776 3.629479 4.774306 4.982348 6.154180 5.104056 5.951371 6.962066 6.873389 3.290098 6.751082 2.153223 3.400566 1.085746 3.875526 2.152585 3.399062 4.748292 6.237283 7.871711 7.725885 4.298686 0.000000 9.331567 7.448729 7.679984 4.537450 6.542687 7.238025 5.293215 6.565735 7.297483 7.999993 6.902072 8.673437 9.272396 9.570386 5.292561 8.024503 3.379744 2.154235 3.875826 1.086044 3.400194 2.154066 5.917037 9.181788 10.156925 10.625983 2.479069 4.961570 0.000000 9.854976 7.843272 9.006806 4.537427 6.542072 7.237107 5.292588 6.565067 7.296807 8.316503 7.267377 8.367900 9.270633 9.293772 5.292330 8.666003 3.379636 3.875776 2.154214 3.400213 1.086093 2.154120 6.680620 8.655652 10.150329 10.179936 4.961592 2.478884 4.297119 0.000000 10.455828 8.398817 9.172980 5.236940 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3.447467 2.184276 4.028915 5.410893 6.349585 7.040640 7.217639 8.445473 8.591439 9.137962 4.342935 0.000000 2.539139 3.329672 4.043180 6.377365 5.353836 6.169476 7.566666 7.407095 3.921947 2.179876 3.450140 3.445351 1.093684 2.183864 6.393303 2.733175 7.670878 8.903247 7.767089 10.085377 9.109367 10.185722 4.347774 4.356475 0.000000 4.889229 5.305712 5.805230 6.456750 4.613174 4.850928 6.792362 6.186125 3.430142 3.426003 3.923202 2.166072 2.173550 1.094089 5.944064 4.691790 7.891989 8.864695 8.414676 10.207997 9.823248 10.643246 5.013478 2.511306 2.515027 0.000000 8.943619 8.188942 7.094880 2.799538 4.105150 4.472273 2.217129 3.552704 5.339924 7.028507 5.634975 6.546790 7.994233 7.771281 2.763060 7.702938 2.180322 1.091923 3.459699 2.195087 3.939420 3.459183 5.002955 6.659865 9.046519 8.701427 0.000000 5.749607 5.092436 3.510272 2.541839 4.711863 6.027083 4.910523 6.081917 4.833464 4.817090 3.958953 6.206362 6.191547 6.769685 3.895417 4.640044 2.173341 3.455611 1.094184 3.921112 2.191063 3.451207 2.883738 6.968390 6.951657 7.860078 4.347977 0.000000 10.492146 9.681017 8.385830 4.681909 6.501109 6.984033 4.732759 6.045851 7.601335 8.916616 7.606607 8.899381 10.053181 10.030618 5.117804 9.280015 3.406878 2.166376 3.922289 1.095111 3.440393 2.178541 6.759854 9.111941 11.045817 11.017724 2.515982 5.016180 0.000000 7.955168 7.260869 5.693967 4.545261 6.910283 8.077689 6.459489 7.814221 7.264269 7.310732 6.474041 8.660963 8.697313 9.284807 5.818784 6.959872 3.417521 3.942413 2.169199 3.441452 1.094822 2.183716 5.394840 9.348478 9.415322 10.374242 5.034212 2.520514 4.349404 0.000000 10.096651 9.313730 7.844636 5.331069 7.603162 8.454425 6.391859 7.799013 8.368361 9.038590 7.942279 9.767626 10.349446 10.662072 6.275491 8.992007 3.891529 3.451807 3.441387 2.178798 2.180633 1.094818 6.918427 10.230609 11.207704 11.726549 4.363058 4.358714 2.511445 2.517391 0.000000 0.3757627 0.1820709 0.1258291 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= 231 231 231 231 231 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 11325 NPrTT= 59829 LenC2= 9538 LenP2D= 30661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.21D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 232 232 232 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1130.88781659799 -1130.90630556449 -0.018488966498 -1131.15100292926 -0.244697364769 -1131.14672871881 0.004274210445 -1131.21107844985 -0.064349731036 -1131.21891524811 -0.007836798267 -1131.21971031605 -0.000795067936 -1131.21980288833 -0.000092572280 -1131.21981547260 -0.000012584269 -1131.21979271542 0.000022757180 -1131.21979281497 -0.000000099553 -1131.21979303429 -0.000000219316 -1131.21979311721 -0.000000082923 -1131.21979312825 -0.000000011041 -1131.21979312943 -0.000000001176 -1131.21979312955 -0.000000000119 -1131.21979312953 0.000000000014 -1131.21979313 17 1.127948611385e+03 -6.107457811093e+03 2.119784034344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477177. IVT= 191876 IEndB= 191876 NGot= 2818572288 MDV= 2413920952 LenX= 2413920952 LenY= 2413863867 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68024631e-01 -6.90148326e-01 -8.39877050e-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 28 29 30 31 9 9 9 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.040224849 -0.004909545 -0.010840852 0.031451592 -0.022416007 -0.024665019 0.009020234 -0.005875472 0.046060801 -0.040711011 -0.022438259 -0.008990488 -0.005496014 -0.039722396 -0.008802001 -0.006629806 0.042744072 0.008176956 0.034923844 0.012676166 0.006060009 0.016492900 0.036598349 0.010434461 -0.018821026 -0.009936556 -0.004439348 -0.004968210 0.002386832 -0.004649970 0.003988490 -0.014492254 0.009217554 -0.007531780 0.016090993 -0.007308280 -0.015240091 -0.002915151 -0.004602994 -0.001869725 0.003345807 -0.000574046 0.004666650 -0.004615246 0.000821887 0.000163305 0.021265727 -0.005701818 0.014173978 0.002338015 0.001055876 -0.002461457 -0.005406094 0.018876022 0.001505633 0.003907895 -0.019485239 0.003443151 -0.005291708 0.007885523 0.005174257 -0.001309623 -0.008638429 0.012431438 -0.005428167 -0.000126937 0.006892824 -0.000182489 0.000186539 0.005399217 0.003873637 0.001564573 -0.003735297 -0.004352134 -0.000206376 -0.003448542 0.003193752 -0.001886455 -0.004517558 0.001557757 0.004406196 -0.003937687 0.003538976 -0.003786264 0.001577276 -0.002247649 0.005306241 0.002609366 0.000375299 -0.005335495 0.005678899 -0.002354524 -0.000012626 0.046060801 0.014233684 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1131.25205058569 -1131.25209005917 -0.000039473481 -1131.25209014196 -0.000000082788 -1131.25209024309 -0.000000101132 -1131.25209030531 -0.000000062215 -1131.25209032397 -0.000000018664 -1131.25209032426 -0.000000000286 -1131.25209032442 -0.000000000168 -1131.25209032444 -0.000000000019 -1131.25209032 9 1.126243163680e+03 -6.044208344820e+03 2.089342912734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477177. IVT= 191876 IEndB= 191876 NGot= 2818572288 MDV= 2413920952 LenX= 2413920952 LenY= 2413863867 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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 V V V V V V V V V V V V V V V V V V V V V V -24.318062 -24.316981 -24.310196 -18.866117 -14.128391 -14.092142 -14.082902 -14.051894 -10.166114 -10.067241 -10.002800 -10.000092 -9.969481 -9.954728 -9.951733 -9.949205 -9.948585 -9.931914 -9.929811 -9.928002 -9.925402 -9.924786 -1.199883 -1.126475 -1.118495 -1.079081 -1.040575 -0.908901 -0.841323 -0.827525 -0.800552 -0.753115 -0.731055 -0.713228 -0.700975 -0.665060 -0.642712 -0.638088 -0.609671 -0.584219 -0.570149 -0.564032 -0.540955 -0.528079 -0.526121 -0.520400 -0.486518 -0.480165 -0.476799 -0.465310 -0.448891 -0.440282 -0.425435 -0.413355 -0.408971 -0.401742 -0.400159 -0.398844 -0.383639 -0.380951 -0.378444 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1.38745 0.40081 0.43461 0.48750 1.13221 0.85949 0.93905 0.88284 1.14153 1.05409 1.27406 0.34371 0.21645 0.45384 1.15927 0.83084 0.83677 0.75324 0.98990 0.95353 1.11480 0.18446 0.11917 0.39719 1.16041 0.82958 0.94487 0.86823 1.00679 0.82887 0.89554 0.10378 0.11981 0.26811 1.16006 0.82989 0.91036 0.82214 1.10053 0.82287 0.91167 0.29690 0.02550 0.30322 1.16039 0.82961 0.94633 0.86186 0.84023 1.02803 0.86526 0.05618 0.21998 0.27667 1.17435 0.81407 0.76488 0.30071 0.82237 0.92347 0.83999 -0.08723 -0.13103 0.15759 1.17428 0.81402 0.75544 0.40623 0.93984 0.86053 0.83140 -0.21621 -0.08430 0.17365 1.17431 0.81392 0.74780 0.60965 0.95478 0.90246 0.77859 0.13698 0.13486 0.20344 1.17437 0.81405 0.75552 0.57083 0.90308 0.93997 0.77482 0.04620 0.18523 0.20987 1.17438 0.81404 0.75466 0.57018 0.94075 0.90235 0.76864 0.13922 0.08917 0.20850 1.17440 0.81411 0.75626 0.53463 0.93825 0.90261 0.76771 0.07774 0.02017 0.20075 1.17428 0.81436 0.78837 0.15015 0.84921 0.83082 0.87715 0.07316 -0.02498 0.15787 1.17489 0.81369 0.81387 0.37108 0.68237 0.87691 0.72258 0.10292 0.10643 0.08180 1.17449 0.81397 0.77639 0.31325 0.75703 0.89915 0.86220 -0.05752 -0.13294 0.18939 1.17435 0.81409 0.75384 0.54756 0.88693 0.96813 0.77797 -0.02460 0.17336 0.23140 1.17435 0.81409 0.75126 0.56198 0.94667 0.89361 0.78723 0.15141 0.08753 0.23430 1.17442 0.81412 0.75565 0.54631 0.93060 0.90997 0.76061 0.11625 -0.01212 0.22901 1.17442 0.81416 0.75799 0.51863 0.90358 0.93480 0.76383 -0.05222 0.14980 0.22974 1.17441 0.81418 0.75603 0.53160 0.92937 0.91003 0.76571 0.09650 0.03912 0.22279 0.50582 0.18148 0.50805 0.18941 0.51087 0.21883 0.51332 0.23978 0.50300 0.16855 0.51057 0.23003 0.51437 0.24879 0.51457 0.24721 0.51471 0.24921 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 28 29 30 31 F F F O N N N N C C C C C C C C C C C C C C H H H H H H H H H -0.161259 -0.160944 -0.168702 -0.297274 -0.339178 -0.025982 -0.183136 -0.084529 0.420837 0.345130 -0.456798 -0.373947 -0.361895 -0.186643 0.309612 0.253456 0.404577 -0.303028 -0.402425 -0.224815 -0.194740 -0.239746 0.312698 0.302534 0.270293 0.246900 0.328448 0.259405 0.236838 0.238227 0.236086 0.00000 -1.94236194e-01 -6.33937449e-01 3.41636167e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4937 -1.6113 0.0868 1.6875 -103.6147 -138.8681 -132.6782 -22.2383 -4.2843 -5.5167 21.4390 -13.8144 -7.6245 -22.2383 -4.2843 -5.5167 6.0348 -92.5894 58.1640 -3.9860 1.8780 29.2724 -7.2676 -0.6440 0.1813 3.3876 -5700.1424 -3129.1554 -638.9617 -200.1862 -397.3566 -116.5437 -457.0596 -501.2841 -406.5269 -1541.7523 -1322.0828 -629.8132 -139.2691 -237.3696 49.9639 0 -1131.2520903 7.048E-9 1.233E-5 15.9393385,-10.2706889,-5.6686496,-16.5336521,-3.18527,-4.1015537 C01 [X(C14H9F3N4O1)] -0.1942362 -0.6339374 0.0341636 @ 0.000011755 0.000006774 -0.000003373 -0.000000212 0.000002826 0.000029483 0.000026187 -0.000017600 0.000010376 -0.000009092 0.000008851 -0.000003314 0.000009845 0.000024596 0.000024309 -0.000012294 -0.000012412 -0.000005704 -0.000013347 0.000020605 0.000009038 0.000019386 -0.000019513 -0.000005600 -0.000012717 -0.000012192 -0.000008165 0.000004543 0.000000540 -0.000000950 0.000005084 0.000011410 0.000005069 -0.000000833 0.000006148 0.000003869 0.000002586 -0.000004785 -0.000002309 0.000004835 0.000010141 0.000004185 0.000004801 -0.000013850 -0.000009832 -0.000048056 0.000013480 -0.000041560 0.000021166 0.000001984 0.000003980 -0.000014522 0.000009412 0.000001992 0.000006137 -0.000017024 -0.000005300 0.000009137 -0.000028108 -0.000005240 -0.000025477 -0.000004697 -0.000004933 0.000013665 0.000017555 0.000005220 -0.000000356 -0.000000530 -0.000002306 0.000002857 0.000002148 0.000001279 -0.000001761 0.000003600 0.000001631 -0.000000746 0.000000832 0.000000647 0.000001177 -0.000003764 0.000000205 -0.000002682 -0.000001029 0.000000392 -0.000000019 -0.000000147 0.000001457 0.000000596 -0.000001720 -0.000001583 -0.000001644 -0.000003533 -0.000002964 297.17120959999977 AuxInfo=1/0/N:22,20,21,14,13,12,18,19,11,10,9,17,15,16,1,2,3,7,8,6,5,4/E:(2,3)(7,8)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2,20.2/rA:31FFFONN2N2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;s6s7;s5;;s9s10;s9;s10;s12s13;s4s5s7;s1s2s3s10;s4;s17;s17;s18;s19;s20s21;s11;s12;s13;s14;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000115214 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H9F3N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.17120959999977 0 1 AuxInfo=1/0/N:22,20,21,14,13,12,18,19,11,10,9,17,15,16,1,2,3,7,8,6,5,4/E:(2,3)(7,8)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2,20.2/rA:31FFFONN2N2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;s6s7;s5;;s9s10;s9;s10;s12s13;s4s5s7;s1s2s3s10;s4;s17;s17;s18;s19;s20s21;s11;s12;s13;s14;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10936.inp" -scrdir="/scratch/" chk=000115214-Freq.chk nprocshared=8 mem=21GB #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 000115214 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 19 19 19 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1 1 1 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000074 0.000025 0.089601 0.024853 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.775091e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1697.3701216775 238 564 238 78 78 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 31 31 31 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 0 0 0 0 297.17120959999977 AuxInfo=1/0/N:22,20,21,14,13,12,18,19,11,10,9,17,15,16,1,2,3,7,8,6,5,4/E:(2,3)(7,8)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2,20.2/rA:31FFFONN2N2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;s6s7;s5;;s9s10;s9;s10;s12s13;s4s5s7;s1s2s3s10;s4;s17;s17;s18;s19;s20s21;s11;s12;s13;s14;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263396 0.000000 2.273118 2.264461 0.000000 6.149204 5.484149 4.378682 0.000000 6.094354 5.628940 5.098850 2.378869 0.000000 7.284525 6.855450 6.482895 3.555127 1.426756 0.000000 8.020706 7.388248 6.599901 2.459064 2.244017 2.269727 0.000000 8.298439 7.761178 7.214011 3.544766 2.208127 1.337370 1.411243 0.000000 4.817457 4.518013 4.199970 3.050285 1.432154 2.472366 3.656120 3.560060 0.000000 2.428538 2.436942 2.432752 4.284419 3.751835 4.901608 5.801166 5.949948 2.431120 0.000000 3.668225 3.287388 2.805520 2.933992 2.474204 3.767813 4.412361 4.677379 1.412407 1.411030 0.000000 5.050238 5.017623 5.048325 4.442512 2.449309 2.818765 4.632689 4.129103 1.417768 2.815979 2.458691 0.000000 2.840254 3.256255 3.696640 5.372312 4.260211 5.103276 6.475289 6.324113 2.828333 1.412682 2.462002 2.452267 0.000000 4.227324 4.493605 4.835846 5.420658 3.738598 4.226155 5.969567 5.535078 2.440268 2.432084 2.829123 1.408260 1.411616 0.000000 6.685654 6.078519 5.247827 1.355428 1.386343 2.265886 1.358383 2.207978 2.584564 4.516065 3.110759 3.797286 5.315955 5.010355 0.000000 1.414397 1.424744 1.416854 4.908253 4.985085 6.249744 6.826913 7.185943 3.803909 1.503411 2.511034 4.318860 2.521297 3.810266 5.481289 0.000000 7.121649 6.390244 5.096826 1.445636 3.738095 4.740386 3.053443 4.397127 4.495039 5.523780 4.255438 5.886055 6.709800 6.847341 2.481027 5.897274 0.000000 8.502397 7.735590 6.504669 2.527130 4.400815 5.062261 2.941050 4.347629 5.442905 6.794580 5.459712 6.761507 7.897867 7.868438 3.016209 7.270696 1.409210 0.000000 6.758607 6.043093 4.553847 2.376321 4.742975 5.917252 4.430890 5.731537 5.175893 5.599677 4.554375 6.585519 6.924289 7.332013 3.667261 5.606536 1.409663 2.474871 0.000000 9.434951 8.640845 7.306703 3.780380 5.802588 6.470282 4.306867 5.696272 6.786241 7.936193 6.664614 8.131808 9.119284 9.190366 4.422026 8.231973 2.414604 1.415067 2.827181 0.000000 7.919420 7.184818 5.664359 3.686969 6.064420 7.152146 5.425336 6.800990 6.577074 6.953332 5.955472 7.987497 8.300013 8.740221 4.886896 6.825864 2.424322 2.847597 1.410537 2.446542 0.000000 9.189414 8.411108 6.960790 4.236756 6.512817 7.391668 5.378914 6.789898 7.276524 8.013808 6.881706 8.674582 9.304204 9.582232 5.193854 8.050569 2.796715 2.462767 2.450092 1.412595 1.415457 0.000000 3.997632 3.384322 2.476266 2.211492 2.719077 4.134971 4.189786 4.777605 2.180533 2.177009 1.090306 3.449140 3.448171 3.919400 2.834170 2.718101 3.362668 4.662489 3.506094 5.769324 4.895834 5.874480 0.000000 6.116978 6.075115 6.107343 4.938508 2.654320 2.426760 4.564529 3.750403 2.172785 3.908101 3.441025 1.092232 3.447467 2.184276 4.028915 5.410893 6.349584 7.040639 7.217638 8.445472 8.591439 9.137962 4.342935 0.000000 2.539138 3.329672 4.043180 6.377366 5.353836 6.169476 7.566666 7.407095 3.921946 2.179876 3.450140 3.445351 1.093684 2.183865 6.393303 2.733175 7.670878 8.903246 7.767089 10.085377 9.109367 10.185722 4.347774 4.356474 0.000000 4.889229 5.305712 5.805230 6.456750 4.613173 4.850928 6.792362 6.186126 3.430141 3.426003 3.923202 2.166071 2.173550 1.094088 5.944063 4.691790 7.891988 8.864694 8.414676 10.207997 9.823248 10.643245 5.013478 2.511306 2.515027 0.000000 8.943620 8.188943 7.094880 2.799537 4.105151 4.472273 2.217129 3.552705 5.339925 7.028507 5.634975 6.546791 7.994234 7.771281 2.763060 7.702939 2.180322 1.091923 3.459699 2.195086 3.939420 3.459183 5.002955 6.659866 9.046519 8.701427 0.000000 5.749607 5.092437 3.510272 2.541839 4.711863 6.027083 4.910523 6.081917 4.833465 4.817091 3.958953 6.206363 6.191547 6.769686 3.895418 4.640045 2.173341 3.455611 1.094184 3.921111 2.191063 3.451207 2.883739 6.968391 6.951657 7.860078 4.347977 0.000000 10.492146 9.681016 8.385830 4.681908 6.501109 6.984033 4.732759 6.045851 7.601335 8.916616 7.606607 8.899381 10.053181 10.030617 5.117804 9.280015 3.406878 2.166376 3.922288 1.095111 3.440392 2.178541 6.759854 9.111941 11.045817 11.017724 2.515981 5.016179 0.000000 7.955168 7.260869 5.693966 4.545260 6.910282 8.077689 6.459489 7.814221 7.264269 7.310731 6.474041 8.660963 8.697313 9.284807 5.818784 6.959872 3.417521 3.942412 2.169199 3.441451 1.094821 2.183716 5.394840 9.348477 9.415321 10.374241 5.034211 2.520513 4.349403 0.000000 10.096651 9.313730 7.844635 5.331069 7.603162 8.454424 6.391859 7.799013 8.368361 9.038590 7.942279 9.767626 10.349446 10.662072 6.275491 8.992007 3.891530 3.451807 3.441387 2.178798 2.180632 1.094818 6.918427 10.230608 11.207703 11.726549 4.363057 4.358713 2.511445 2.517391 0.000000 C14H9F3N4O 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 0 0 0 0 297.17120959999977 AuxInfo=1/0/N:22,20,21,14,13,12,18,19,11,10,9,17,15,16,1,2,3,7,8,6,5,4/E:(2,3)(7,8)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2,20.2/rA:31FFFONN2N2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;;s6s7;s5;;s9s10;s9;s10;s12s13;s4s5s7;s1s2s3s10;s4;s17;s17;s18;s19;s20s21;s11;s12;s13;s14;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3757627 0.1820709 0.1258291 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= 11325 NPrTT= 59829 LenC2= 9538 LenP2D= 30661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.21D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 232 232 232 232 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1130.91116179706 -1130.58989475319 0.321267043870 -1131.13484871499 -0.544953961797 -1131.20071856066 -0.065869845665 -1131.23011594914 -0.029397388486 -1131.25003807076 -0.019922121623 -1131.25180389307 -0.001765822301 -1131.25198032164 -0.000176428577 -1131.25200687367 -0.000026552028 -1131.25200906443 -0.000002190759 -1131.25212946026 -0.000120395830 -1131.25212948240 -0.000000022138 -1131.25212960532 -0.000000122919 -1131.25212971951 -0.000000114192 -1131.25212974059 -0.000000021087 -1131.25212974287 -0.000000002274 -1131.25212974292 -0.000000000055 -1131.25212974295 -0.000000000024 -1131.25212974 18 1.126242963372e+03 -6.044207759099e+03 2.089342544306e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477565. IVT= 192264 IEndB= 192264 NGot= 2818572288 MDV= 2413920564 LenX= 2413920564 LenY= 2413863479 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= 28441 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411294800. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.30D-14 1.04D-09 XBig12= 5.56D+02 1.04D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.30D-14 1.04D-09 XBig12= 2.47D+02 3.55D+00. 93 vectors produced by pass 2 Test12= 1.30D-14 1.04D-09 XBig12= 1.30D+00 1.15D-01. 93 vectors produced by pass 3 Test12= 1.30D-14 1.04D-09 XBig12= 1.05D-03 2.61D-03. 86 vectors produced by pass 4 Test12= 1.30D-14 1.04D-09 XBig12= 3.91D-07 4.55D-05. 21 vectors produced by pass 5 Test12= 1.30D-14 1.04D-09 XBig12= 2.87D-11 5.93D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.04D-09 XBig12= 4.94D-15 6.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 482 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.997 14.624 218.021 -5.138 1.371 75.869 486.918 2.540 448.745 -14.166 4.230 120.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1769.800S 2017-08-29T04:57:06.000+02:00 -24.31806 -24.31699 -24.31019 -18.86611 -14.12840 -14.09214 -14.08290 -14.05190 -10.16611 -10.06725 -10.00280 -10.00010 -9.96949 -9.95473 -9.95173 -9.94920 -9.94859 -9.93192 -9.92982 -9.92801 -9.92541 -9.92480 -1.19988 -1.12647 -1.11849 -1.07908 -1.04057 -0.90890 -0.84133 -0.82752 -0.80056 -0.75312 -0.73106 -0.71323 -0.70098 -0.66506 -0.64271 -0.63809 -0.60967 -0.58422 -0.57015 -0.56403 -0.54096 -0.52808 -0.52612 -0.52041 -0.48652 -0.48017 -0.47680 -0.46532 -0.44889 -0.44028 -0.42544 -0.41336 -0.40897 -0.40174 -0.40016 -0.39884 -0.38364 -0.38095 -0.37844 -0.37083 -0.36625 -0.35948 -0.35411 -0.35155 -0.34657 -0.34069 -0.32966 -0.32644 -0.32312 -0.28038 -0.27355 -0.26839 -0.25853 -0.25593 -0.24863 -0.23084 -0.11001 -0.09170 -0.06612 -0.05838 -0.05688 -0.02495 0.00096 0.01817 0.02848 0.03470 0.05899 0.06365 0.08112 0.09067 0.09520 0.10443 0.11154 0.11513 0.12279 0.12614 0.12905 0.13465 0.15696 0.16003 0.16224 0.17968 0.18755 0.19033 0.20244 0.20839 0.21292 0.22349 0.23101 0.24068 0.24205 0.25797 0.26361 0.26428 0.26834 0.27401 0.28303 0.28347 0.29616 0.30529 0.30824 0.31836 0.32059 0.33036 0.33725 0.34028 0.34314 0.34849 0.35142 0.36254 0.36513 0.36805 0.37053 0.37340 0.37662 0.37964 0.39330 0.39503 0.40245 0.40923 0.41538 0.42270 0.43130 0.43686 0.44416 0.45176 0.45669 0.46390 0.47057 0.48832 0.49425 0.52527 0.53926 0.54847 0.56968 0.57566 0.58473 0.60144 0.60445 0.60819 0.61362 0.62377 0.63911 0.64037 0.65142 0.67467 0.69401 0.71757 0.74132 0.74665 0.75902 0.76424 0.77831 0.78661 0.83806 0.85287 0.85495 0.88148 0.89562 0.90184 0.91748 0.92704 0.94485 0.95455 0.96252 0.97650 0.99730 1.00265 1.01330 1.03153 1.04759 1.06430 1.07906 1.11106 1.11903 1.12518 1.14726 1.15327 1.17244 1.18087 1.24562 1.26607 1.30289 1.31467 1.36772 1.38185 1.42479 1.44168 1.48505 1.51316 1.71246 1.79445 1.83537 2.16099 22.19845 22.27222 22.36390 22.39168 22.50878 22.52798 22.53113 22.53575 22.60740 22.61225 22.65040 22.67693 22.74321 22.75251 31.30012 31.42977 31.47484 31.50387 41.47988 52.89962 52.91776 53.04609 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 28 29 30 31 F F F O N N N N C C C C C C C C C C C C C C H H H H H H H H H -0.161259 -0.160940 -0.168726 -0.297342 -0.339166 -0.025969 -0.183138 -0.084518 0.420906 0.344967 -0.456759 -0.374005 -0.361899 -0.186581 0.309645 0.253561 0.404544 -0.303053 -0.402391 -0.224829 -0.194777 -0.239726 0.312684 0.302556 0.270305 0.246882 0.328441 0.259417 0.236848 0.238251 0.236072 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 21 22 F F F O N N N N C C C C C C C C C C C C C C -0.161259 -0.160940 -0.168726 -0.297342 -0.339166 -0.025969 -0.183138 -0.084518 0.420906 0.344967 -0.144075 -0.071449 -0.091594 0.060301 0.309645 0.253561 0.404544 0.025388 -0.142974 0.012019 0.043474 -0.003654 0.00000 2.02472187e-01 -5.82168057e-01 -2.46417313e-01 2.62996787e+02 1.46240080e+01 2.18020984e+02 -5.13764972e+00 1.37051241e+00 7.58691217e+01 -3.4790 -1.7438 -0.0005 -0.0001 0.0005 2.1467 12.9195 19.9753 31.7800 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 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|A|A|A|A|A|A|A|A|A|A|A|A 12.6256 19.9603 31.7607 46.1727 57.8313 100.9632 124.2263 132.3101 181.5210 218.1340 247.7055 253.0504 269.5505 301.7704 315.1570 334.5522 345.7652 396.9566 412.3302 427.7631 468.6921 488.5441 491.9104 527.7840 603.1192 607.0595 609.5529 617.5089 655.0009 661.7629 687.9415 692.3807 697.7524 699.5985 763.2751 765.6537 817.5336 827.1445 843.9465 907.2744 924.2564 930.0708 941.9705 955.5025 981.1090 986.4158 987.3199 989.8170 1001.3628 1003.5722 1004.4020 1014.7479 1020.9723 1036.0196 1071.2475 1084.2143 1110.9580 1139.6220 1172.7589 1175.0174 1189.9560 1191.4421 1213.8828 1282.5430 1315.5548 1318.9262 1370.2807 1384.8578 1396.0867 1445.1142 1451.0666 1468.9879 1474.4490 1502.7467 1593.3045 1600.8116 1612.3341 1621.5736 3139.3763 3149.6167 3157.0255 3162.0451 3174.6298 3177.1536 3182.2561 3192.5775 3209.7006 7.0818 12.2536 4.3263 8.3688 7.4399 6.5321 8.8326 7.5202 7.4989 5.8503 6.4162 7.8796 8.8656 7.0162 6.7390 8.0346 8.7663 9.4158 2.9556 5.3144 9.0986 5.3530 3.2694 9.2738 6.9885 9.4033 9.7087 7.4847 11.8912 7.9450 6.3634 2.9456 9.5192 2.2314 1.4382 8.7647 1.4671 8.5635 1.2512 12.6514 1.4353 1.4015 1.4068 11.9637 1.3551 6.4013 6.8828 9.0912 1.3051 6.8280 1.4743 6.0452 2.8369 4.7200 2.7269 1.5246 1.7147 3.6007 1.2318 3.0378 1.2652 1.1216 4.0005 4.4517 1.3333 1.3344 5.2507 9.8842 8.7842 2.7683 3.1672 2.7378 2.8959 4.1078 6.1505 6.7807 6.9084 6.2213 1.0857 1.0898 1.0884 1.0945 1.0987 1.0949 1.0985 1.0970 1.0922 0.0007 0.0029 0.0026 0.0105 0.0147 0.0392 0.0803 0.0776 0.1456 0.1640 0.2320 0.2973 0.3795 0.3764 0.3944 0.5298 0.6175 0.8742 0.2961 0.5729 1.1776 0.7528 0.4661 1.5220 1.4978 2.0417 2.1254 1.6815 3.0058 2.0500 1.7744 0.8320 2.7306 0.6435 0.4937 3.0273 0.5777 3.4519 0.5251 6.1357 0.7224 0.7143 0.7354 6.4355 0.7685 3.6698 3.9530 5.2478 0.7710 4.0517 0.8763 3.6675 1.7423 2.9849 1.8437 1.0559 1.2469 2.7552 0.9982 2.4711 1.0556 0.9381 3.4731 4.3144 1.3596 1.3676 5.8088 11.1687 10.0873 3.4061 3.9291 3.4809 3.7093 5.4656 9.1994 10.2377 10.5812 9.6383 6.3043 6.3698 6.3911 6.4479 6.5242 6.5119 6.5544 6.5877 6.6296 2.8392 0.5560 0.3906 0.7635 0.1952 0.8256 3.1241 0.0830 0.8034 0.3322 0.3818 1.6267 2.8392 1.1091 1.2419 2.1575 4.6198 5.9494 0.0045 0.4263 0.7741 8.2701 6.4997 0.3679 0.8683 12.2854 6.1582 0.8294 1.7747 15.3189 2.8578 15.7589 2.6699 32.7968 99.2879 24.6552 63.4702 27.1856 0.6488 8.7841 14.0069 48.1160 0.2966 102.5177 0.5549 11.0450 38.2743 172.2849 2.2980 90.8839 4.6200 115.6326 42.0576 1.1191 54.6628 10.7585 3.8148 91.6171 1.7850 22.0112 34.2215 1.7883 104.3585 191.7219 7.8128 5.7907 79.4307 3.1781 15.6107 120.0111 168.9300 46.0513 305.2858 351.8174 47.4909 12.6453 3.7738 17.1934 0.2133 12.6158 6.3085 17.4472 2.0485 3.0620 27.6814 0.8515 10.0071 9 9 9 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.06 -0.06 0.01 0.13 0.12 0.10 -0.04 -0.03 0.25 0.00 0.00 0.01 0.00 0.00 0.06 0.01 -0.01 0.13 0.00 0.00 0.15 0.01 0.00 0.18 -0.01 -0.01 -0.03 -0.01 0.00 -0.02 0.00 0.00 0.07 -0.02 -0.02 -0.21 -0.02 -0.01 -0.20 -0.03 -0.02 -0.29 0.00 0.00 0.07 0.01 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.01 -0.14 0.00 0.00 -0.05 0.00 0.01 -0.19 0.00 0.01 -0.15 0.01 0.01 0.21 -0.03 -0.02 -0.28 -0.03 -0.02 -0.27 -0.04 -0.03 -0.43 0.00 -0.01 0.09 0.00 0.01 -0.17 0.00 0.00 -0.01 0.00 0.02 -0.27 0.00 0.01 -0.19 -0.22 -0.01 -0.38 0.44 -0.01 -0.10 -0.13 0.00 0.32 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.01 -0.10 -0.01 0.01 -0.11 0.00 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 0.16 0.00 0.00 0.15 0.01 0.00 0.20 -0.01 0.00 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