Gaussian 09 GINC-KIMIK2074 CBGUSER 000296474 EM64L-G09RevD.01 22-Apr-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 336.03380959999987 0 1 AuxInfo=1/0/N:21,20,14,17,19,18,15,12,13,16,2,1,3,4,5,11,10,9,8,7,6/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,16.2,17.2,18.2,20.1/rA:28ClClFFFOO1NN2N2N2C3C3CC3CC3C3C3CCHHHHHHH/rB:;;;;;;;;;;s8s10;s8s9;s8;s9s11s12;s3s4s5s13;s6s7s14;s1s10;s2s11s18;s6;s20;s14;s14;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9795.inp" -scrdir="/scratch/" chk=000296474.chk nprocshared=4 mem=3GB #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 000296474 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 35 35 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 0 2 2 2 2 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 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 1 2 3 4 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 14 14 14 18 20 20 20 21 21 21 18 19 16 16 16 17 20 17 12 13 14 13 15 12 18 15 19 15 16 17 22 23 19 21 24 25 26 27 28 1.7015 1.7037 1.3339 1.3436 1.3426 1.3672 1.4707 1.2016 1.3973 1.4228 1.4615 1.349 1.3988 1.3736 1.3371 1.3733 1.3334 1.4602 1.5049 1.5283 1.1189 1.1269 1.4582 1.5112 1.1062 1.1044 1.0977 1.1014 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 12 12 13 13 12 15 8 8 10 8 8 9 8 8 8 17 17 22 9 9 11 3 3 3 4 4 5 6 6 7 1 1 10 2 2 11 6 6 6 21 21 24 20 20 20 26 26 27 6 8 8 8 9 10 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 13 14 14 15 18 19 10 15 15 9 16 16 17 22 23 22 23 23 11 12 12 4 5 13 5 13 13 7 14 14 10 19 19 11 18 18 21 24 25 24 25 25 26 27 28 27 28 28 118.0022 105.6215 124.9302 129.0388 105.7445 113.8348 115.1415 130.0236 106.3076 123.6499 113.0873 123.4576 123.4164 111.5725 111.3271 109.5577 110.2506 108.4419 105.4688 130.0155 109.2061 120.7777 104.857 104.7152 115.2556 104.1709 112.9159 113.8225 124.5383 106.4491 129.0065 118.5845 118.3767 123.0385 118.7179 117.7275 123.5544 109.8958 100.1616 108.2134 113.5829 113.0188 111.0921 111.406 111.5383 111.8868 107.1283 107.5038 107.1166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 17 17 17 13 13 14 14 12 12 14 14 12 12 12 13 13 13 15 15 13 13 18 18 12 12 19 19 15 15 8 8 10 10 8 8 8 9 9 9 8 8 22 22 23 23 1 1 10 10 6 6 6 24 24 24 25 25 25 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 20 20 20 20 20 20 20 20 20 17 17 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 15 15 12 12 18 18 15 15 19 19 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 7 14 21 24 25 10 15 10 15 9 16 9 16 17 22 23 17 22 23 8 16 11 12 8 15 1 19 9 12 2 18 9 11 9 11 3 4 5 3 4 5 6 7 6 7 6 7 2 11 2 11 26 27 28 26 27 28 26 27 28 1.5578 -179.2775 75.0814 -165.109 -48.7584 -179.9473 -1.512 6.8416 -174.7232 1.9479 179.7532 174.7801 -7.4146 90.5853 -145.778 -29.5111 -80.9865 42.6503 158.9172 -1.4908 -179.2971 -179.8631 0.4592 178.7881 0.5923 179.9444 -0.2493 -179.746 -0.1003 -179.7538 0.4423 0.7047 -179.008 179.2653 -0.4474 173.5056 -66.015 52.4876 -8.9133 111.5661 -129.9313 172.0581 -8.8274 47.8141 -133.0714 -67.1913 111.9232 -0.2834 179.5223 179.91 -0.2844 171.3317 -69.0115 50.9583 60.0651 179.7218 -60.3083 -67.6765 51.9803 171.9501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 11026 NPrTT= 56405 LenC2= 9071 LenP2D= 28624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.54D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00511 0.00582 0.00685 0.00798 0.01277 0.01432 0.01520 0.01660 0.01684 0.01796 0.01904 0.02123 0.02334 0.03527 0.04000 0.04254 0.05101 0.05270 0.05468 0.05683 0.05887 0.06473 0.09738 0.10436 0.10930 0.11715 0.13458 0.13712 0.15724 0.15963 0.16050 0.20168 0.21900 0.22403 0.24618 0.24771 0.24958 0.24971 0.24993 0.24996 0.25000 0.25004 0.25008 0.25115 0.25182 0.25210 0.26669 0.27686 0.29877 0.30947 0.31015 0.31562 0.31837 0.33015 0.33168 0.33462 0.33837 0.33936 0.34272 0.34623 0.35553 0.36708 0.38060 0.39368 0.40498 0.43326 0.45286 0.48270 0.48704 0.50417 0.53051 0.53740 0.54896 0.56346 0.57046 0.58902 1.02691 RFO step: Lambda=-2.17894513D-07. 1 2 3 0.00213420 0.00000175 0.00000000 0.00000093 0.00000010 0.00000010 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 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 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 3.40286 3.41459 2.61653 2.70245 2.69448 2.60891 2.84481 2.35659 2.62561 2.66368 2.76720 2.54068 2.64152 2.55097 2.53717 2.57227 2.52716 2.71183 2.83335 2.90925 2.08091 2.08570 2.73336 2.89001 2.08033 2.08594 2.08926 2.08397 2.08485 2.03685 1.82897 2.18424 2.26144 1.80865 1.99783 2.02283 2.25460 1.85781 2.17061 2.00049 2.11881 2.16328 1.93925 1.93300 1.89166 1.91979 1.89524 1.88341 2.25446 1.92860 2.10013 1.88110 1.88255 1.97592 1.83472 1.93515 1.94752 2.19892 1.89472 2.18933 2.04150 2.11077 2.13092 2.04632 2.09287 2.14400 1.92569 1.80148 1.88738 1.96415 1.95114 1.92699 1.90922 1.93789 1.93844 1.88606 1.88839 1.90243 0.03039 -3.13229 1.48990 -2.69089 -0.64898 -3.14110 -0.01842 0.12939 -3.03112 0.02276 3.12814 3.02758 -0.15023 1.49143 -2.65256 -0.58963 -1.48823 0.65096 2.71390 -0.01632 -3.12064 -3.13692 0.00352 3.12842 0.00881 -3.14060 -0.00186 3.14130 0.00096 -3.13729 0.00573 0.00994 -3.13269 3.13377 -0.00887 3.11987 -1.04668 0.99216 -0.06142 2.05522 -2.18912 3.03294 -0.12959 0.88613 -2.27640 -1.17133 1.94932 -0.00713 3.13300 3.13742 -0.00563 3.07052 -1.13262 0.98726 1.06873 -3.13442 -1.01453 -1.11164 0.96840 3.08828 -0.00002 -0.00004 0.00015 -0.00009 -0.00013 0.00001 -0.00010 -0.00011 -0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00003 -0.00003 0.00001 -0.00001 0.00003 -0.00006 -0.00005 0.00002 0.00001 -0.00006 -0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00005 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00004 -0.00003 0.00003 0.00003 -0.00003 -0.00002 0.00005 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00006 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00007 0.00006 0.00013 0.00001 0.00004 0.00005 -0.00004 0.00003 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00001 0.00000 0.00002 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00008 -0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00010 0.00008 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00004 -0.00004 -0.00001 0.00000 0.00003 -0.00002 -0.00008 0.00002 0.00000 0.00004 -0.00001 0.00002 0.00007 0.00000 -0.00020 -0.00021 -0.00025 0.00007 0.00050 -0.00024 0.00020 -0.00015 -0.00040 0.00017 -0.00008 0.00054 0.00054 0.00059 0.00016 0.00017 0.00021 -0.00027 -0.00001 0.00011 0.00059 0.00040 -0.00011 -0.00004 0.00006 0.00042 -0.00011 0.00000 0.00007 -0.00070 -0.00027 -0.00030 0.00014 -0.00037 -0.00041 -0.00034 -0.00065 -0.00069 -0.00062 -0.00045 -0.00052 -0.00045 -0.00052 -0.00049 -0.00056 0.00013 0.00006 0.00002 -0.00005 -0.00025 -0.00023 -0.00019 -0.00021 -0.00020 -0.00016 -0.00021 -0.00019 -0.00015 -0.00023 -0.00031 0.00018 -0.00004 -0.00023 0.00014 -0.00017 -0.00007 0.00002 0.00003 -0.00010 -0.00006 0.00005 0.00002 0.00000 0.00000 0.00004 -0.00004 0.00006 -0.00007 0.00001 -0.00003 0.00002 -0.00005 0.00005 0.00000 0.00000 -0.00004 -0.00002 -0.00008 -0.00002 -0.00002 -0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00001 -0.00002 -0.00004 0.00006 0.00019 -0.00017 0.00005 -0.00008 -0.00004 0.00003 0.00001 -0.00011 -0.00006 0.00006 -0.00008 0.00011 0.00006 -0.00007 -0.00012 0.00020 0.00005 -0.00006 0.00001 0.00005 -0.00001 -0.00003 0.00044 -0.00006 -0.00006 -0.00014 -0.00008 -0.00008 -0.00016 0.00015 -0.00006 0.00007 -0.00008 0.00008 -0.00002 0.00037 -0.00199 -0.00198 -0.00213 0.00013 0.00012 0.00053 0.00053 0.00001 0.00096 -0.00042 0.00053 -0.00174 -0.00195 -0.00190 -0.00122 -0.00144 -0.00139 -0.00014 -0.00111 0.00013 0.00021 -0.00001 -0.00001 0.00000 0.00016 0.00022 0.00012 -0.00029 0.00003 -0.00021 -0.00014 -0.00022 -0.00014 0.00024 0.00022 0.00022 0.00129 0.00126 0.00127 0.00361 0.00399 0.00369 0.00407 0.00386 0.00424 0.00031 -0.00002 0.00014 -0.00018 -0.00089 -0.00081 -0.00065 -0.00101 -0.00093 -0.00077 -0.00072 -0.00064 -0.00049 -0.00016 -0.00025 0.00030 -0.00004 -0.00019 0.00018 -0.00021 -0.00003 0.00005 0.00003 -0.00010 -0.00006 0.00008 0.00000 0.00000 -0.00001 0.00005 -0.00003 0.00001 -0.00006 0.00001 0.00000 0.00002 -0.00002 0.00005 0.00002 0.00000 -0.00005 -0.00001 -0.00016 -0.00004 0.00001 0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 -0.00002 -0.00002 -0.00003 0.00005 0.00018 -0.00017 0.00001 -0.00003 -0.00004 0.00003 0.00001 -0.00007 -0.00002 -0.00004 -0.00001 0.00007 0.00006 -0.00009 -0.00010 0.00020 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00003 0.00048 -0.00010 -0.00007 -0.00015 -0.00005 -0.00010 -0.00023 0.00018 -0.00006 0.00010 -0.00009 0.00010 0.00005 0.00037 -0.00219 -0.00218 -0.00238 0.00019 0.00062 0.00030 0.00072 -0.00014 0.00056 -0.00025 0.00045 -0.00120 -0.00141 -0.00131 -0.00106 -0.00127 -0.00117 -0.00041 -0.00113 0.00024 0.00080 0.00038 -0.00012 -0.00004 0.00023 0.00063 0.00002 -0.00029 0.00009 -0.00092 -0.00041 -0.00052 -0.00001 -0.00013 -0.00019 -0.00012 0.00064 0.00057 0.00065 0.00316 0.00347 0.00324 0.00355 0.00337 0.00368 0.00044 0.00004 0.00017 -0.00023 -0.00113 -0.00104 -0.00084 -0.00122 -0.00113 -0.00093 -0.00093 -0.00084 -0.00063 3.40270 3.41434 2.61683 2.70241 2.69429 2.60910 2.84461 2.35655 2.62566 2.66371 2.76710 2.54062 2.64160 2.55097 2.53717 2.57226 2.52720 2.71180 2.83336 2.90919 2.08092 2.08570 2.73338 2.88999 2.08038 2.08595 2.08926 2.08391 2.08484 2.03668 1.82893 2.18425 2.26146 1.80860 1.99783 2.02283 2.25460 1.85781 2.17062 2.00056 2.11878 2.16325 1.93922 1.93305 1.89183 1.91962 1.89526 1.88338 2.25442 1.92863 2.10014 1.88103 1.88253 1.97588 1.83472 1.93522 1.94758 2.19883 1.89462 2.18953 2.04152 2.11073 2.13093 2.04634 2.09287 2.14397 1.92617 1.80138 1.88731 1.96400 1.95109 1.92689 1.90898 1.93807 1.93838 1.88617 1.88831 1.90253 0.03044 -3.13192 1.48771 -2.69307 -0.65136 -3.14091 -0.01780 0.12969 -3.03039 0.02262 3.12869 3.02733 -0.14978 1.49023 -2.65397 -0.59094 -1.48929 0.64969 2.71272 -0.01673 -3.12177 -3.13668 0.00432 3.12880 0.00869 -3.14064 -0.00163 -3.14126 0.00098 -3.13758 0.00582 0.00902 -3.13310 3.13325 -0.00887 3.11974 -1.04687 0.99204 -0.06078 2.05579 -2.18848 3.03610 -0.12612 0.88937 -2.27285 -1.16796 1.95300 -0.00669 3.13304 3.13759 -0.00587 3.06939 -1.13366 0.98643 1.06751 -3.13555 -1.01546 -1.11257 0.96756 3.08765 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000030 0.007164 0.002134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.076061e-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 R29 1 2 3 4 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 14 14 14 18 20 20 20 21 21 21 18 19 16 16 16 17 20 17 12 13 14 13 15 12 18 15 19 15 16 17 22 23 19 21 24 25 26 27 28 1.8007 1.8069 1.3846 1.4301 1.4259 1.3806 1.5054 1.2471 1.3894 1.4096 1.4643 1.3445 1.3978 1.3499 1.3426 1.3612 1.3373 1.435 1.4993 1.5395 1.1012 1.1037 1.4464 1.5293 1.1009 1.1038 1.1056 1.1028 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 12 12 13 13 12 15 8 8 10 8 8 9 8 8 8 17 17 22 9 9 11 3 3 3 4 4 5 6 6 7 1 1 10 2 2 11 6 6 6 21 21 24 20 20 20 26 26 27 6 8 8 8 9 10 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 13 14 14 15 18 19 10 15 15 9 16 16 17 22 23 22 23 23 11 12 12 4 5 13 5 13 13 7 14 14 10 19 19 11 18 18 21 24 25 24 25 25 26 27 28 27 28 28 116.7026 104.7924 125.1477 129.5707 103.6283 114.4674 115.8999 129.1793 106.4446 124.3669 114.6194 121.3987 123.9467 111.1108 110.7527 108.384 109.9958 108.5893 107.9117 129.1711 110.5005 120.3284 107.7791 107.8619 113.2117 105.122 110.876 111.5847 125.9888 108.5596 125.4396 116.9691 120.938 122.0927 117.2454 119.9125 122.842 110.3339 103.217 108.1388 112.5372 111.7923 110.4086 109.3901 111.0332 111.0645 108.0634 108.1969 109.001 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 20 20 17 17 17 13 13 14 14 12 12 14 14 12 12 12 13 13 13 15 15 13 13 18 18 12 12 19 19 15 15 8 8 10 10 8 8 8 9 9 9 8 8 22 22 23 23 1 1 10 10 6 6 6 24 24 24 25 25 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 20 20 20 20 20 20 20 20 17 17 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 15 15 12 12 18 18 15 15 19 19 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 7 14 21 24 25 10 15 10 15 9 16 9 16 17 22 23 17 22 23 8 16 11 12 8 15 1 19 9 12 2 18 9 11 9 11 3 4 5 3 4 5 6 7 6 7 6 7 2 11 2 11 26 27 28 26 27 28 26 27 1.7411 -179.4669 85.365 -154.1765 -37.1841 -179.9717 -1.0555 7.4135 -173.6704 1.3043 179.2291 173.4677 -8.6075 85.4527 -151.9806 -33.7833 -85.2692 37.2974 155.4948 -0.935 -178.7997 -179.7321 0.2015 179.2452 0.5046 -179.9433 -0.1064 -180.017 0.055 -179.7534 0.3282 0.5695 -179.4901 179.5516 -0.5079 178.7552 -59.9704 56.8466 -3.519 117.7554 -125.4276 173.7744 -7.4252 50.7713 -130.4283 -67.1125 111.6878 -0.4086 179.5078 179.7609 -0.3228 175.928 -64.8944 56.566 61.2336 -179.5888 -58.1284 -63.6923 55.4852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.03380959999987 AuxInfo=1/0/N:21,20,14,17,19,18,15,12,13,16,2,1,3,4,5,11,10,9,8,7,6/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,16.2,17.2,18.2,20.1/rA:28ClClFFFOO1NN2N2N2C3C3CC3CC3C3C3CCHHHHHHH/rB:;;;;;;;;;;s8s10;s8s9;s8;s9s11s12;s3s4s5s13;s6s7s14;s1s10;s2s11s18;s6;s20;s14;s14;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.059620 0.000000 8.424621 7.938939 0.000000 8.063053 8.204923 2.122124 0.000000 8.046332 8.295213 2.119345 2.119206 0.000000 7.071458 8.678856 5.819111 4.862441 3.849621 0.000000 6.159112 7.208554 4.944580 4.798905 3.320118 2.275132 0.000000 5.123179 5.754785 3.725642 3.107430 3.026525 3.621222 2.859147 0.000000 5.794612 5.127898 2.823827 3.391403 3.512267 5.690617 4.350701 2.312852 0.000000 2.619154 3.973889 5.990669 5.511895 5.465403 4.872437 3.976832 2.511508 3.641856 0.000000 3.978258 2.619936 5.319844 5.706365 5.812610 6.927054 5.412680 3.589456 2.512555 2.924295 0.000000 3.858652 4.387842 4.625618 4.300196 4.275547 4.572657 3.487998 1.397281 2.330805 1.373573 2.463822 0.000000 6.090364 6.052717 2.399307 2.375789 2.387340 4.509653 3.499398 1.422806 1.348950 3.600309 3.540361 2.246656 0.000000 5.645526 6.871604 4.487108 3.405129 3.128165 2.321322 2.468108 1.461487 3.726136 3.123754 4.943459 2.535128 2.603793 0.000000 4.421178 3.869939 4.183391 4.411742 4.487184 5.742374 4.347258 2.287007 1.398792 2.498334 1.373305 1.460202 2.190958 3.706118 0.000000 7.556675 7.517928 1.333865 1.343569 1.342615 4.612693 3.960494 2.578742 2.514003 5.009148 4.953683 3.698146 1.504869 3.179015 3.648550 0.000000 6.168677 7.470283 4.916029 4.256536 3.153908 1.367240 1.201640 2.472702 4.435907 3.830049 5.628911 3.367135 3.357537 1.528331 4.451507 3.730764 0.000000 1.701475 2.709446 6.747013 6.509945 6.512249 6.156455 5.038860 3.628756 4.093166 1.337124 2.460503 2.271338 4.448034 4.434047 2.723069 5.937084 5.070830 0.000000 2.716598 1.703747 6.455601 6.588701 6.655353 7.066446 5.662060 4.051129 3.640387 2.457739 1.333444 2.687442 4.419088 5.190418 2.284743 5.908957 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22400 0.97500 1.00872 1.10140 0.90488 1.79754 1.78908 1.80186 0.22684 0.22772 0.22711 0.86713 0.75770 0.91519 0.78088 0.62929 0.92179 0.74384 1.22400 0.97496 1.00883 1.09997 0.90706 1.78450 1.80423 1.79979 0.22809 0.22633 0.22733 0.69905 0.95226 0.88825 0.54010 0.91323 0.88515 1.13097 0.86123 1.03297 0.89085 1.42023 1.15145 1.37111 0.47973 0.30317 0.45166 1.13096 0.86127 1.02885 0.89957 1.40223 1.40119 1.14152 0.47715 0.49086 0.29549 1.13095 0.86127 1.02823 0.90013 1.19814 1.36638 1.38195 0.33881 0.45328 0.46597 1.13234 0.85934 0.94805 0.88042 1.07721 1.16381 1.20298 0.24682 0.35508 0.38555 1.13246 0.85919 0.97610 0.83431 1.20940 1.11325 1.08728 0.40051 0.38102 0.18771 1.15919 0.83100 0.82585 0.72814 0.99066 0.97998 1.11137 0.12291 0.08455 0.34943 1.15985 0.83019 0.89508 0.78339 0.89001 1.11474 0.88918 -0.06399 0.25530 0.23912 1.15971 0.83035 0.88503 0.73568 0.94999 1.07194 0.91392 -0.10125 0.16018 0.25371 1.15975 0.83028 0.89171 0.74708 0.95762 1.07572 0.88946 -0.06677 0.07996 0.24416 1.17427 0.81413 0.76592 0.28431 0.83701 0.89739 0.85213 -0.03498 0.12526 0.19329 1.17430 0.81423 0.77496 0.27827 0.90021 0.80638 0.86833 -0.00798 0.09804 0.19605 1.17424 0.81418 0.72750 0.73541 0.86801 0.88202 0.91475 0.14115 0.15155 0.13830 1.17427 0.81415 0.76724 0.36257 0.87447 0.86455 0.85290 0.02179 0.18428 0.22027 1.17459 0.81384 0.82231 0.24082 0.86529 0.78927 0.73776 0.10290 0.08590 0.06803 1.17453 0.81405 0.80758 0.18366 0.81171 0.78171 0.89309 0.06475 0.11845 0.05988 1.17432 0.81411 0.76427 0.54398 0.87804 0.85572 0.85426 0.07162 0.05589 0.22313 1.17430 0.81414 0.76186 0.53276 0.84697 0.89593 0.85247 -0.01095 0.17816 0.20800 1.17443 0.81419 0.75444 0.59478 0.81489 0.87563 0.89356 0.08467 0.11338 0.14024 1.17418 0.81440 0.72734 0.67245 0.90523 0.90267 0.93147 0.16975 0.17084 0.21076 0.49655 0.21487 0.49157 0.21435 0.51395 0.26006 0.51156 0.25622 0.50918 0.26128 0.50798 0.23096 0.50954 0.25687 -3.1371 -4.5954 -2.3559 6.0423 -124.1023 -140.2899 -133.8522 6.2332 -2.5667 -2.4202 8.6458 -7.5417 -1.1041 6.2332 -2.5667 -2.4202 -222.0238 54.5191 -15.6155 -82.6910 -27.6536 -0.1040 -46.8097 33.2652 -3.0364 -6.1681 -7124.5242 -2712.3096 -561.7885 313.2166 -366.1136 253.0109 53.2814 -291.8201 88.2745 -1604.8141 -1349.1744 -557.0809 -21.7515 -127.5011 51.2941 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 0 336.03380959999987 AuxInfo=1/0/N:21,20,14,17,19,18,15,12,13,16,2,1,3,4,5,11,10,9,8,7,6/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,16.2,17.2,18.2,20.1/rA:28ClClFFFOO1NN2N2N2C3C3CC3CC3C3C3CCHHHHHHH/rB:;;;;;;;;;;s8s10;s8s9;s8;s9s11s12;s3s4s5s13;s6s7s14;s1s10;s2s11s18;s6;s20;s14;s14;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.273362 0.000000 8.487175 7.974444 0.000000 8.025582 8.279098 2.274087 0.000000 8.046744 8.336176 2.271849 2.267612 0.000000 6.958191 8.705023 5.970916 4.853661 3.888337 0.000000 5.961150 7.074675 5.079989 4.821723 3.348678 2.341903 0.000000 5.162817 5.835093 3.722022 3.024843 3.011419 3.662713 2.816029 0.000000 5.889454 5.186995 2.801213 3.468931 3.523494 5.734765 4.286550 2.318061 0.000000 2.690364 4.083924 5.947752 5.387761 5.394209 4.802973 3.782966 2.474377 3.618213 0.000000 4.088128 2.695528 5.280612 5.707979 5.767068 6.870473 5.211796 3.551914 2.492071 2.885049 0.000000 3.926659 4.476379 4.606535 4.233037 4.243120 4.565487 3.355616 1.389411 2.327725 1.349917 2.425879 0.000000 6.135199 6.103787 2.408651 2.412735 2.419511 4.575757 3.487589 1.409558 1.344468 3.546192 3.493712 2.217515 0.000000 5.650152 6.957936 4.496114 3.255336 3.095309 2.372569 2.480251 1.464340 3.732794 3.092298 4.906291 2.533239 2.600173 0.000000 4.516561 3.953059 4.157394 4.412231 4.458168 5.723102 4.198071 2.262450 1.397833 2.463464 1.361187 1.435040 2.155728 3.683240 0.000000 7.580375 7.567937 1.384606 1.430073 1.425856 4.685149 4.009493 2.537130 2.511373 4.936119 4.914474 3.655116 1.499346 3.132379 3.616168 0.000000 6.063316 7.473302 5.037775 4.226053 3.168760 1.380577 1.247051 2.477559 4.447788 3.725576 5.543045 3.322593 3.390176 1.539509 4.399725 3.772140 0.000000 1.800715 2.822025 6.723849 6.434834 6.460933 6.075750 4.823553 3.610376 4.090170 1.342614 2.445127 2.264113 4.415107 4.413432 2.716340 5.892485 4.965478 0.000000 2.830699 1.806925 6.431458 6.565555 6.613096 6.995500 5.444199 4.029757 3.637019 2.440965 1.337313 2.670196 4.387018 5.166643 2.287243 5.876372 5.747333 1.446433 0.000000 7.803915 9.590163 6.928116 6.092243 4.722876 1.505411 2.810214 4.928004 6.811185 5.882798 7.877397 5.721030 5.728132 3.788333 6.803511 5.763631 2.457661 7.054425 7.964642 0.000000 9.007773 10.446961 6.640797 6.053580 4.384624 2.491010 3.381263 5.501585 7.080163 6.888904 8.497087 6.469357 5.969671 4.505030 7.347853 5.663973 3.217530 8.061096 8.790601 1.529328 0.000000 6.633816 7.843759 4.231709 2.573881 2.793197 2.572743 3.229826 2.121224 4.117293 4.068348 5.651603 3.385595 2.834932 1.101170 4.357242 2.858110 2.177627 5.373023 6.042858 4.020506 4.500464 0.000000 5.078796 6.823444 5.465803 4.055118 4.189335 2.678584 3.122103 2.093298 4.385982 2.778221 5.097992 2.689570 3.419743 1.103704 4.036554 4.114687 2.161383 4.107749 5.097921 4.098342 5.089806 1.782782 0.000000 8.213303 10.278565 7.836217 6.777364 5.628730 2.058153 3.792090 5.679319 7.707324 6.461580 8.687269 6.445562 6.588868 4.401390 7.630277 6.621013 3.271345 7.642522 8.673176 1.100866 2.200302 4.553002 4.493413 0.000000 7.289265 9.063160 7.199717 6.598966 5.099069 2.125876 2.496361 4.988786 6.752374 5.589715 7.543369 5.551150 5.825787 4.049509 6.598544 6.077249 2.580333 6.636107 7.537875 1.103829 2.193328 4.537477 4.312242 1.810479 0.000000 9.734256 11.221107 7.597700 7.129398 5.372446 3.445432 4.190184 6.525664 8.042808 7.765973 9.373755 7.417511 6.987335 5.553775 8.279858 6.690582 4.191945 8.884416 9.624349 2.164224 1.105591 5.596387 6.084718 2.544699 2.551291 0.000000 8.818939 9.930824 5.852163 5.599777 3.668024 2.795179 2.914413 5.073111 6.366773 6.605562 7.879009 6.033845 5.338535 4.330405 6.739062 4.999996 3.037616 7.719883 8.290439 2.183025 1.102787 4.381626 5.093457 3.113717 2.523149 1.787335 0.000000 9.586113 11.031126 6.575564 5.766973 4.329564 2.729205 4.058516 5.723300 7.336710 7.339401 8.953230 6.840091 6.125731 4.634309 7.722639 5.605950 3.620205 8.582746 9.312718 2.183772 1.103253 4.366031 5.228146 2.549607 3.110163 1.789221 1.795983 0.000000 0.3619121 0.1508867 0.1157265 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= 225 225 225 225 225 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 11026 NPrTT= 56405 LenC2= 9046 LenP2D= 28512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.62D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 224 225 225 225 225 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1972.59784359366 -1972.42117125260 0.176672341065 -1972.85001049504 -0.428839242440 -1972.76378639554 0.086224099497 -1972.93199869764 -0.168212302102 -1972.94816811541 -0.016169417763 -1972.94900034672 -0.000832231314 -1972.94916404213 -0.000163695407 -1972.94918812016 -0.000024078032 -1972.94909149732 0.000096622836 -1972.94909135386 0.000000143468 -1972.94909183404 -0.000000480188 -1972.94909324519 -0.000001411148 -1972.94909341081 -0.000000165615 -1972.94909341638 -0.000000005574 -1972.94909341648 -0.000000000099 -1972.94909341655 -0.000000000071 -1972.94909341651 0.000000000039 -1972.94909342 18 1.967038902333e+03 -8.658471564015e+03 2.717962521336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194286 IEndB= 194286 NGot= 402653184 MDV= 402533379 LenX= 402533379 LenY= 402475338 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23423135e+00 -1.80797393e+00 -9.26877047e-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 17 17 9 9 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.021931326 -0.044332129 -0.006470222 0.047156384 0.003697477 0.018046173 0.016961020 0.053310117 0.032337052 -0.001699900 0.002270173 -0.075841045 -0.050730553 -0.047333355 0.029972111 0.001035324 -0.000225307 -0.018774777 0.016464319 0.008776283 0.068061022 0.003776884 0.001865597 0.001660140 -0.000898310 0.003214501 0.001999437 -0.019529481 0.015966507 -0.001822553 -0.015553881 0.006923534 -0.003214498 0.012774844 0.004778321 0.004776533 0.019562437 -0.008049010 0.004699919 0.004010047 -0.001941635 -0.016485547 -0.009688669 -0.013780421 -0.008366823 0.033973359 -0.011549559 0.010202168 -0.008923699 -0.004359318 -0.058161019 -0.017035688 0.037017814 0.005913297 -0.038354804 -0.004057197 -0.014954622 -0.002437630 -0.010577405 -0.005920656 -0.006015713 0.008131726 0.008316024 0.005083472 -0.002758365 0.008792489 -0.003637720 0.010287649 0.008591939 -0.002997605 -0.001499205 0.007587802 -0.002490209 -0.001065180 0.001252740 -0.003044436 -0.004090939 0.001598167 0.001703936 -0.000675429 0.001003756 -0.001395055 0.000054756 -0.004799008 0.075841045 0.021093743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1972.98275774263 -1972.98280561211 -0.000047869484 -1972.98280474849 0.000000863619 -1972.98280597486 -0.000001226366 -1972.98280602179 -0.000000046930 -1972.98280605998 -0.000000038191 -1972.98280606137 -0.000000001395 -1972.98280606175 -0.000000000380 -1972.98280606178 -0.000000000029 -1972.98280606177 0.000000000013 -1972.98280606 10 1.966024756202e+03 -8.618879661864e+03 2.698880194383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194286 IEndB= 194286 NGot= 402653184 MDV= 402533379 LenX= 402533379 LenY= 402475338 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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 -100.739225 -100.730917 -24.338070 -24.332783 -24.332001 -18.836435 -18.793923 -14.125657 -14.077119 -14.067764 -14.055507 -10.192251 -10.064145 -10.048534 -10.042212 -10.039541 -10.030983 -10.015874 -10.001471 -9.979738 -9.910960 -9.218070 -9.209755 -7.044284 -7.036001 -7.030390 -7.028957 -7.022009 -7.020705 -1.221780 -1.148386 -1.137608 -1.041268 -1.018879 -0.965799 -0.961491 -0.919359 -0.878352 -0.829661 -0.792986 -0.762386 -0.749087 -0.714421 -0.689221 -0.639861 -0.636708 -0.622429 -0.593887 -0.565805 -0.556806 -0.548462 -0.534460 -0.526724 -0.507282 -0.504812 -0.489780 -0.464566 -0.460129 -0.446487 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5PZ 6PX 6PY 6PZ 11 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74386 1.22397 0.97533 1.00903 1.10238 0.91133 1.79856 1.78631 1.80199 0.22720 0.22847 0.22741 0.87466 0.71539 0.91315 0.83975 0.63722 0.94019 0.74386 1.22397 0.97530 1.00916 1.10097 0.91317 1.78356 1.80393 1.79937 0.22877 0.22675 0.22772 0.67911 0.94375 0.87869 0.59001 0.93723 0.89885 1.13104 0.86118 1.03618 0.90582 1.42048 1.12169 1.36653 0.48173 0.31628 0.46227 1.13105 0.86122 1.03146 0.91689 1.40317 1.40432 1.09473 0.48777 0.50452 0.32504 1.13104 0.86122 1.03137 0.91720 1.19642 1.34698 1.36014 0.37179 0.46561 0.47042 1.13241 0.85928 0.95204 0.89438 1.07832 1.15006 1.18696 0.26666 0.34966 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0.58840 0.82114 0.88239 0.83679 -0.00294 0.14576 0.19447 1.17447 0.81418 0.75321 0.61155 0.83522 0.86388 0.86850 0.07925 0.12448 0.13704 1.17422 0.81442 0.72780 0.67692 0.88789 0.90672 0.92752 0.15080 0.18123 0.20814 0.50300 0.20323 0.50112 0.20369 0.51520 0.25295 0.51028 0.24886 0.50596 0.26921 0.50775 0.23887 0.50808 0.25974 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 Cl Cl F F F O O N N N N C C C C C C C C C C H H H H H H H 0.043814 0.035837 -0.103183 -0.160176 -0.152200 -0.256166 -0.219654 -0.173943 0.021863 0.152374 0.191766 0.087899 0.148703 -0.529781 -0.138449 0.296546 0.297518 -0.189543 -0.207869 -0.261769 -0.655656 0.293766 0.295191 0.231847 0.240863 0.224838 0.253375 0.232189 0.00000 -1.58303568e+00 -1.63221943e+00 -9.50842991e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0237 -4.1487 -2.4168 6.2644 -127.3117 -139.2757 -134.4627 8.8125 -4.1596 -2.6045 6.3717 -5.5923 -0.7793 8.8125 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-0.000053756 0.000114094 0.000039167 0.000104164 0.000000536 0.000056407 -0.000000527 0.000000608 -0.000058099 -0.000006087 0.000029753 0.000106164 -0.000022658 0.000032414 0.000016802 0.000028328 -0.000022454 0.000007718 0.000002888 -0.000012420 -0.000007943 -0.000021835 -0.000014109 -0.000005774 -0.000018280 0.000010658 0.000015231 -0.000007265 -0.000002077 -0.000012396 -0.000024799 -0.000011878 -0.000011368 -0.000002361 0.000006370 -0.000005649 0.000011723 336.03380959999987 AuxInfo=1/0/N:21,20,14,17,19,18,15,12,13,16,2,1,3,4,5,11,10,9,8,7,6/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,16.2,17.2,18.2,20.1/rA:28ClClFFFOO1NN2N2N2C3C3CC3CC3C3C3CCHHHHHHH/rB:;;;;;;;;;;s8s10;s8s9;s8;s9s11s12;s3s4s5s13;s6s7s14;s1s10;s2s11s18;s6;s20;s14;s14;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000296474 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H7Cl2F3N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.03380959999987 0 1 AuxInfo=1/0/N:21,20,14,17,19,18,15,12,13,16,2,1,3,4,5,11,10,9,8,7,6/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,16.2,17.2,18.2,20.1/rA:28ClClFFFOO1NN2N2N2C3C3CC3CC3C3C3CCHHHHHHH/rB:;;;;;;;;;;s8s10;s8s9;s8;s9s11s12;s3s4s5s13;s6s7s14;s1s10;s2s11s18;s6;s20;s14;s14;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10420.inp" -scrdir="/scratch/" chk=000296474-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296474 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 35 35 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 0 2 2 2 2 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 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| 0.000240 0.000065 0.042507 0.011431 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.016774e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1980.9918629302 240 556 240 86 86 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 28 28 28 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 0 336.03380959999987 AuxInfo=1/0/N:21,20,14,17,19,18,15,12,13,16,2,1,3,4,5,11,10,9,8,7,6/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,16.2,17.2,18.2,20.1/rA:28ClClFFFOO1NN2N2N2C3C3CC3CC3C3C3CCHHHHHHH/rB:;;;;;;;;;;s8s10;s8s9;s8;s9s11s12;s3s4s5s13;s6s7s14;s1s10;s2s11s18;s6;s20;s14;s14;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.273362 0.000000 8.487175 7.974444 0.000000 8.025582 8.279098 2.274086 0.000000 8.046745 8.336176 2.271849 2.267611 0.000000 6.958191 8.705024 5.970916 4.853661 3.888337 0.000000 5.961150 7.074675 5.079990 4.821723 3.348679 2.341903 0.000000 5.162818 5.835093 3.722022 3.024843 3.011419 3.662714 2.816030 0.000000 5.889454 5.186995 2.801213 3.468930 3.523494 5.734765 4.286550 2.318061 0.000000 2.690364 4.083924 5.947753 5.387761 5.394209 4.802973 3.782966 2.474377 3.618213 0.000000 4.088129 2.695528 5.280613 5.707979 5.767069 6.870473 5.211796 3.551914 2.492071 2.885049 0.000000 3.926660 4.476380 4.606536 4.233036 4.243120 4.565487 3.355616 1.389410 2.327724 1.349917 2.425880 0.000000 6.135200 6.103788 2.408651 2.412734 2.419511 4.575757 3.487589 1.409558 1.344468 3.546193 3.493713 2.217515 0.000000 5.650152 6.957936 4.496114 3.255337 3.095309 2.372569 2.480252 1.464340 3.732794 3.092298 4.906292 2.533239 2.600173 0.000000 4.516562 3.953059 4.157394 4.412230 4.458168 5.723102 4.198071 2.262449 1.397833 2.463464 1.361187 1.435040 2.155728 3.683240 0.000000 7.580376 7.567937 1.384605 1.430073 1.425856 4.685150 4.009493 2.537130 2.511372 4.936119 4.914475 3.655116 1.499345 3.132379 3.616168 0.000000 6.063317 7.473302 5.037775 4.226053 3.168760 1.380578 1.247051 2.477559 4.447787 3.725576 5.543045 3.322593 3.390176 1.539509 4.399725 3.772140 0.000000 1.800716 2.822025 6.723849 6.434834 6.460934 6.075751 4.823554 3.610376 4.090170 1.342614 2.445127 2.264113 4.415108 4.413432 2.716340 5.892485 4.965479 0.000000 2.830699 1.806924 6.431459 6.565555 6.613097 6.995500 5.444199 4.029757 3.637019 2.440965 1.337313 2.670196 4.387019 5.166643 2.287243 5.876373 5.747333 1.446432 0.000000 7.803915 9.590163 6.928116 6.092244 4.722876 1.505411 2.810213 4.928004 6.811185 5.882798 7.877398 5.721029 5.728132 3.788333 6.803511 5.763632 2.457661 7.054425 7.964642 0.000000 9.007772 10.446961 6.640797 6.053580 4.384624 2.491009 3.381263 5.501585 7.080162 6.888903 8.497087 6.469356 5.969671 4.505029 7.347852 5.663973 3.217529 8.061096 8.790601 1.529327 0.000000 6.633816 7.843759 4.231710 2.573882 2.793197 2.572743 3.229826 2.121224 4.117292 4.068348 5.651603 3.385594 2.834932 1.101170 4.357242 2.858111 2.177627 5.373023 6.042858 4.020506 4.500464 0.000000 5.078796 6.823443 5.465803 4.055119 4.189335 2.678584 3.122103 2.093298 4.385981 2.778221 5.097992 2.689570 3.419743 1.103704 4.036554 4.114688 2.161384 4.107749 5.097921 4.098342 5.089805 1.782782 0.000000 8.213303 10.278565 7.836217 6.777364 5.628730 2.058153 3.792090 5.679319 7.707323 6.461580 8.687269 6.445562 6.588868 4.401390 7.630277 6.621014 3.271346 7.642522 8.673176 1.100865 2.200301 4.553002 4.493414 0.000000 7.289265 9.063160 7.199717 6.598966 5.099069 2.125877 2.496360 4.988786 6.752374 5.589715 7.543370 5.551150 5.825787 4.049508 6.598543 6.077249 2.580333 6.636108 7.537875 1.103829 2.193327 4.537477 4.312242 1.810479 0.000000 9.734257 11.221107 7.597699 7.129398 5.372446 3.445433 4.190184 6.525665 8.042808 7.765973 9.373755 7.417510 6.987335 5.553775 8.279859 6.690582 4.191945 8.884416 9.624349 2.164224 1.105591 5.596387 6.084718 2.544699 2.551291 0.000000 8.818940 9.930825 5.852163 5.599778 3.668024 2.795179 2.914414 5.073112 6.366773 6.605563 7.879010 6.033845 5.338535 4.330406 6.739062 4.999997 3.037617 7.719884 8.290440 2.183026 1.102788 4.381626 5.093458 3.113718 2.523150 1.787335 0.000000 9.586113 11.031126 6.575564 5.766973 4.329564 2.729204 4.058516 5.723300 7.336710 7.339401 8.953230 6.840091 6.125731 4.634309 7.722639 5.605950 3.620204 8.582746 9.312718 2.183772 1.103253 4.366030 5.228146 2.549606 3.110163 1.789221 1.795984 0.000000 C10H7Cl2F3N4O2 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 0 336.03380959999987 AuxInfo=1/0/N:21,20,14,17,19,18,15,12,13,16,2,1,3,4,5,11,10,9,8,7,6/E:(13,14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,16.2,17.2,18.2,20.1/rA:28ClClFFFOO1NN2N2N2C3C3CC3CC3C3C3CCHHHHHHH/rB:;;;;;;;;;;s8s10;s8s9;s8;s9s11s12;s3s4s5s13;s6s7s14;s1s10;s2s11s18;s6;s20;s14;s14;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3619121 0.1508867 0.1157265 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= 11026 NPrTT= 56405 LenC2= 9046 LenP2D= 28512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.62D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 224 225 225 225 225 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1972.62527810545 -1972.33179281606 0.293485289385 -1972.85789800049 -0.526105184425 -1972.71327845439 0.144619546095 -1972.94429745802 -0.231019003631 -1972.98096332246 -0.036665864441 -1972.98215687818 -0.001193555720 -1972.98270673493 -0.000549856752 -1972.98276575581 -0.000059020882 -1972.98277072123 -0.000004965419 -1972.98280165039 -0.000030929155 -1972.98280173817 -0.000000087778 -1972.98280163773 0.000000100437 -1972.98280309682 -0.000001459091 -1972.98280312373 -0.000000026909 -1972.98280312684 -0.000000003115 -1972.98280312691 -0.000000000063 -1972.98280312704 -0.000000000130 -1972.98280312701 0.000000000021 -1972.98280313 19 1.966024597613e+03 -8.618879218310e+03 2.698879954639e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194674 IEndB= 194674 NGot= 402653184 MDV= 402532991 LenX= 402532991 LenY= 402474950 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 87 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.52D-14 1.15D-09 XBig12= 5.71D+02 1.47D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.52D-14 1.15D-09 XBig12= 1.75D+02 2.90D+00. 84 vectors produced by pass 2 Test12= 1.52D-14 1.15D-09 XBig12= 1.18D+00 2.13D-01. 84 vectors produced by pass 3 Test12= 1.52D-14 1.15D-09 XBig12= 3.13D-03 6.94D-03. 76 vectors produced by pass 4 Test12= 1.52D-14 1.15D-09 XBig12= 1.02D-06 8.49D-05. 24 vectors produced by pass 5 Test12= 1.52D-14 1.15D-09 XBig12= 1.80D-10 1.28D-06. 3 vectors produced by pass 6 Test12= 1.52D-14 1.15D-09 XBig12= 5.49D-14 3.77D-08. 2 vectors produced by pass 7 Test12= 1.52D-14 1.15D-09 XBig12= 1.44D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 441 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.407 20.901 160.448 13.206 -15.120 101.491 458.007 69.553 317.512 49.355 -55.014 200.397 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2641.300S 2018-04-22T14:56:35.000+02:00 -100.73922 -100.73092 -24.33807 -24.33279 -24.33201 -18.83645 -18.79394 -14.12565 -14.07711 -14.06777 -14.05550 -10.19225 -10.06417 -10.04853 -10.04221 -10.03953 -10.03099 -10.01587 -10.00148 -9.97974 -9.91096 -9.21807 -9.20975 -7.04428 -7.03600 -7.03039 -7.02895 -7.02201 -7.02070 -1.22178 -1.14839 -1.13761 -1.04128 -1.01888 -0.96581 -0.96149 -0.91936 -0.87835 -0.82966 -0.79298 -0.76239 -0.74909 -0.71442 -0.68922 -0.63986 -0.63671 -0.62243 -0.59389 -0.56581 -0.55681 -0.54846 -0.53446 -0.52673 -0.50728 -0.50482 -0.48978 -0.46457 -0.46014 -0.44649 -0.43945 -0.42449 -0.42104 -0.41933 -0.41665 -0.40601 -0.40374 -0.38875 -0.38680 -0.38257 -0.37580 -0.37307 -0.37165 -0.36016 -0.34685 -0.32405 -0.32099 -0.31701 -0.31342 -0.31310 -0.29352 -0.28595 -0.27966 -0.27781 -0.26278 -0.25676 -0.25171 -0.14231 -0.09212 -0.07780 -0.07221 -0.05524 -0.03156 -0.00726 0.01666 0.01991 0.04094 0.05123 0.05581 0.07494 0.08122 0.08932 0.09768 0.10537 0.12172 0.13029 0.13248 0.14337 0.15312 0.15646 0.17260 0.18074 0.18518 0.19011 0.19292 0.20264 0.20836 0.22915 0.23255 0.23691 0.24728 0.25801 0.26465 0.27213 0.27945 0.28159 0.28563 0.29144 0.30031 0.30597 0.31501 0.32411 0.33251 0.33822 0.34571 0.35137 0.35807 0.37337 0.38061 0.38981 0.39326 0.40689 0.41329 0.42128 0.43042 0.45544 0.45842 0.46778 0.48974 0.50798 0.51994 0.55043 0.55810 0.56494 0.57501 0.58281 0.59386 0.60908 0.62287 0.64254 0.66251 0.66680 0.67742 0.69876 0.70390 0.71241 0.72171 0.72809 0.73234 0.74430 0.75565 0.77922 0.79401 0.80319 0.81308 0.82786 0.84638 0.86885 0.88055 0.88533 0.89966 0.91182 0.92303 0.94036 0.95196 0.98912 0.99277 0.99684 1.00708 1.02500 1.05130 1.05845 1.07081 1.07625 1.08784 1.09338 1.12968 1.13094 1.16021 1.17907 1.23409 1.25658 1.28745 1.34671 1.40966 1.47124 1.50765 1.66486 1.70235 1.75444 1.87644 2.18493 5.82826 5.82993 5.86623 5.86738 5.89096 5.92232 8.74424 8.92121 22.21798 22.33094 22.34942 22.39699 22.46218 22.47722 22.54156 22.54870 22.57981 22.59391 31.43086 31.45315 31.49465 31.52209 41.47648 41.51252 52.86882 52.92251 53.03625 217.64413 217.84127 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 Cl Cl F F F O O N N N N C C C C C C C C C C H H H H H H H 0.043821 0.035824 -0.103184 -0.160192 -0.152228 -0.256064 -0.219513 -0.173816 0.021890 0.152456 0.191786 0.087620 0.148783 -0.529851 -0.138359 0.296547 0.297144 -0.189622 -0.207854 -0.261721 -0.655601 0.293823 0.295243 0.231841 0.240860 0.224821 0.253373 0.232172 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 Cl Cl F F F O O N N N N C C C C C C C C C C 0.043821 0.035824 -0.103184 -0.160192 -0.152228 -0.256064 -0.219513 -0.173816 0.021890 0.152456 0.191786 0.087620 0.148783 0.059215 -0.138359 0.296547 0.297144 -0.189622 -0.207854 0.210980 0.054765 0.00000 1.47675100e+00 -1.74810010e+00 9.15196669e-01 2.51406673e+02 2.09008281e+01 1.60448028e+02 1.32057777e+01 -1.51202040e+01 1.01490669e+02 -4.6313 -3.6275 0.0018 0.0020 0.0020 5.4031 17.3245 24.9577 34.1515 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 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 17.1890 24.8818 34.0927 38.9380 54.6056 72.3039 81.5669 99.3571 111.9846 152.4608 182.2052 187.3713 210.6619 222.1070 246.3775 250.2313 274.9957 303.1315 313.5254 348.9020 378.1336 396.9611 411.7571 421.0155 443.8859 467.1219 492.3822 515.8467 548.3350 612.6300 637.4495 646.7932 654.1060 659.6237 677.4327 717.4448 759.4715 781.3821 801.6412 829.0957 831.1647 888.5958 931.7283 954.3067 981.1685 1006.2173 1039.0933 1077.8200 1097.2619 1123.4284 1153.2040 1159.9934 1186.1501 1243.4708 1249.8556 1275.5398 1293.4431 1324.8054 1334.7674 1355.8790 1381.3489 1394.0736 1424.6529 1450.2488 1458.1569 1460.3527 1463.2454 1483.1074 1515.4448 1556.7517 1660.9578 2996.5962 3036.9110 3041.7180 3092.3968 3099.3732 3111.2111 3126.8182 5.5459 4.2315 16.4711 9.0720 8.8802 5.9743 6.9706 5.1984 12.7111 10.9264 1.8274 22.0088 3.2384 4.4267 3.0193 14.4768 5.9387 4.4190 8.3814 10.3132 11.5249 10.4723 7.3409 5.3904 8.9214 13.3091 12.5850 13.5770 3.4518 13.6947 6.5559 9.6915 8.9977 11.1501 8.0451 9.8471 6.7463 8.9655 1.4396 3.6893 6.6523 3.7168 7.9206 11.4345 3.3256 2.6848 8.2989 9.4166 2.1943 3.9558 2.9200 2.0539 7.0413 10.3664 2.1626 1.1237 10.8165 2.0600 2.3270 1.3240 7.6009 1.2260 4.0518 3.7500 1.5438 1.1653 1.0513 1.0533 11.7228 10.7832 9.4199 1.0361 1.0600 1.0615 1.0976 1.1026 1.1020 1.1071 0.0010 0.0015 0.0113 0.0081 0.0156 0.0184 0.0273 0.0302 0.0939 0.1496 0.0357 0.4553 0.0847 0.1287 0.1080 0.5341 0.2646 0.2392 0.4854 0.7397 0.9709 0.9723 0.7333 0.5629 1.0357 1.7110 1.7977 2.1286 0.6115 3.0283 1.5695 2.3888 2.2682 2.8584 2.1753 2.9863 2.2927 3.2252 0.5451 1.4942 2.7077 1.7291 4.0512 6.1354 1.8863 1.6016 5.2793 6.4452 1.5565 2.9416 2.2879 1.6283 5.8369 9.4438 1.9904 1.0772 10.6618 2.1302 2.4426 1.4341 8.5452 1.4039 4.8452 4.6470 1.9340 1.4643 1.3262 1.3650 15.8622 15.3971 15.3114 5.4818 5.7600 5.7863 6.1841 6.2405 6.2851 6.3773 0.2550 0.2573 0.2487 0.1370 0.1204 1.3102 0.7696 0.4653 0.9670 0.0909 3.2345 0.0156 12.3214 1.5967 0.8140 0.1407 1.1220 14.9165 4.7875 1.5565 5.0143 5.1564 2.1434 2.6183 34.6279 3.1815 4.7177 2.6305 4.4249 0.7988 10.0046 8.0728 2.2584 0.1552 2.5492 15.4314 9.8511 1.0926 0.9373 7.5979 15.8600 3.2017 71.2670 228.7118 56.5474 63.8622 340.6409 80.1726 25.9333 183.7085 287.8878 171.8697 470.2535 24.3965 16.1979 7.0672 9.2037 17.1727 23.8530 4.8728 58.9715 23.5742 73.2577 44.1181 62.3954 12.7456 17.7496 13.7913 88.8866 11.3698 150.1460 13.6011 24.4156 6.0730 27.9861 2.6933 0.5776 26.7792 17 17 9 9 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.11 -0.05 -0.03 0.04 -0.07 -0.01 -0.04 0.10 0.02 -0.02 0.11 0.02 0.01 0.13 0.02 -0.11 -0.08 -0.01 -0.05 0.04 0.00 0.03 0.07 0.01 -0.01 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