Gaussian 09 GINC-KIMIK2023 CBGUSER 000189552 EM64L-G09RevD.01 24-Oct-2017 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 396.5258999999998 0 1 AuxInfo=1/0/N:25,16,24,22,19,17,13,23,14,15,21,18,12,20,3,2,1,10,9,11,6,7,8,5,4/E:(22,23)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,21.1,22.1,23.1/rA:37ClClClOOO1O1O1NN2NC3CC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s8;s4s9;s4;s9;s11s12;s13;s10s15;s1s14;s14;s5s6s13;s2s18;s19;s3s21s22;s5;s24;s13;s16;s16;s16;s17;s19;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6305.inp" -scrdir="/scratch/" chk=000189552.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189552 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 35 35 35 16 16 16 16 16 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 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 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 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 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 R34 R35 R36 R37 R38 1 2 3 4 4 5 5 6 7 8 9 9 9 10 11 12 13 13 13 14 14 15 16 16 16 17 18 19 19 21 22 22 24 24 24 25 25 25 18 21 23 12 13 20 24 20 11 11 10 12 14 17 15 15 16 20 26 18 19 17 27 28 29 30 21 22 31 23 23 32 25 33 34 35 36 37 1.6998 1.7025 1.71 1.3452 1.4741 1.3614 1.4712 1.2089 1.2188 1.2297 1.3845 1.4027 1.4412 1.3412 1.428 1.4142 1.5107 1.5323 1.1256 1.4081 1.4053 1.4539 1.1019 1.1012 1.1004 1.0858 1.4025 1.3943 1.1019 1.4016 1.3993 1.0929 1.5112 1.1062 1.1038 1.0975 1.1005 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 12 20 10 10 12 9 7 7 8 4 4 9 4 4 4 16 16 20 9 9 18 11 11 12 13 13 13 27 27 28 10 10 15 1 1 14 14 14 22 5 5 6 2 2 18 19 19 23 3 3 21 5 5 5 25 25 33 24 24 24 35 35 36 4 5 9 9 9 10 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 13 24 12 14 14 17 8 15 15 9 15 15 16 20 26 20 26 26 18 19 19 12 17 17 27 28 29 28 29 29 15 30 30 14 21 21 22 31 31 6 13 13 18 23 23 23 32 32 21 22 22 25 33 34 33 34 34 35 36 37 36 37 37 119.0691 118.3101 111.2127 121.027 127.701 106.73 123.686 117.7678 118.5451 116.0348 137.5789 106.1943 102.2266 107.3038 109.6589 112.5093 113.5001 111.0777 120.3412 118.8239 120.8328 131.874 122.9005 105.1965 110.8128 111.169 112.1995 107.6631 108.038 106.7444 110.6376 124.2676 125.0947 121.0222 119.8239 119.1527 119.6345 119.873 120.4924 123.6988 108.3782 127.9227 119.9384 120.3627 119.6986 119.719 120.1726 120.1072 119.4564 119.5826 120.9609 109.5804 100.1993 108.3841 113.5142 113.0979 111.1827 111.4737 111.642 111.7005 107.2829 107.4249 107.0582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 13 13 12 12 12 24 24 20 20 20 12 14 10 10 14 14 10 10 12 12 9 9 7 7 8 8 4 4 9 9 4 4 4 20 20 20 26 26 26 4 4 16 16 26 26 9 9 19 19 9 9 18 18 11 11 12 12 1 1 14 14 14 14 31 31 2 2 18 18 19 19 32 32 5 5 5 33 33 33 34 34 34 4 4 4 4 4 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 12 12 13 13 13 20 20 24 24 24 10 10 12 12 12 12 14 14 14 14 17 17 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 9 15 16 20 26 6 13 25 33 34 17 17 4 15 4 15 18 19 18 19 15 30 12 17 12 17 11 17 11 17 27 28 29 27 28 29 27 28 29 5 6 5 6 5 6 1 21 1 21 22 31 22 31 10 30 10 30 2 23 2 23 23 32 23 32 3 22 3 22 3 21 3 21 35 36 37 35 36 37 35 36 37 144.6437 -41.2602 167.5086 -73.9499 46.8 3.5281 -176.2912 76.8387 -163.5404 -47.0093 1.7483 179.1557 174.2121 -1.6444 -2.9799 -178.8364 -57.811 121.6524 119.1339 -61.4027 -1.143 178.9678 -175.646 2.0885 4.7273 -177.5381 4.4311 -173.598 178.9083 0.8792 170.69 -69.621 49.8324 55.9036 175.5926 -64.954 -71.3028 48.3862 167.8397 -178.3152 1.8753 -66.6482 113.5424 61.8363 -117.9731 -1.327 179.0767 179.2204 -0.3758 -179.3958 0.7191 0.0649 -179.8202 -178.0942 1.794 0.158 -179.9538 0.5772 -179.238 -179.8216 0.3632 0.2569 179.8514 -179.8587 -0.2642 0.0787 -179.8598 179.8931 -0.0453 179.7928 -0.2689 0.198 -179.8637 169.7241 -70.3058 49.533 58.6406 178.6107 -61.5505 -69.2371 50.733 170.5718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 222 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 37 37 37 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= 17391 NPrTT= 87294 LenC2= 14102 LenP2D= 42849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.58D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00372 0.00544 0.00674 0.00726 0.01043 0.01171 0.01478 0.01565 0.01727 0.01756 0.01969 0.01981 0.02028 0.02062 0.02067 0.02085 0.02110 0.02135 0.02177 0.02232 0.03376 0.03969 0.04845 0.05032 0.05166 0.05548 0.05645 0.05683 0.05801 0.05871 0.05966 0.07685 0.08947 0.10098 0.11585 0.13715 0.15330 0.15872 0.15998 0.16000 0.16002 0.16003 0.16020 0.16056 0.16150 0.19414 0.19687 0.21625 0.21960 0.23037 0.24098 0.24344 0.24519 0.24747 0.24904 0.24941 0.24988 0.25002 0.25008 0.25027 0.25081 0.25631 0.26311 0.26994 0.29163 0.30074 0.30852 0.31243 0.31674 0.33004 0.33049 0.33272 0.33506 0.33572 0.33626 0.33679 0.33756 0.33961 0.34023 0.34481 0.34994 0.35303 0.35569 0.35745 0.36284 0.37878 0.39516 0.40541 0.41436 0.42067 0.42644 0.44876 0.45106 0.45432 0.45727 0.46120 0.52794 0.53481 0.54596 0.69519 0.78776 0.93538 1.00512 1.31093 RFO step: Lambda=-3.70450843D-07. 1 2 3 0.00229281 0.00000590 0.00000000 0.00000153 0.00000023 0.00000023 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 R34 R35 R36 R37 R38 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.39917 3.39784 3.41447 2.57696 2.82297 2.60955 2.84304 2.36867 2.44537 2.46811 2.68141 2.61210 2.70958 2.55180 2.70176 2.69338 2.89257 2.90434 2.08917 2.67727 2.66555 2.70830 2.08240 2.08246 2.08465 2.05498 2.67530 2.65893 2.06654 2.67367 2.66250 2.06513 2.89005 2.08053 2.08588 2.08939 2.08414 2.08455 2.11930 2.04576 1.97015 2.09307 2.21965 1.81451 2.14755 2.05418 2.08133 2.05531 2.38871 1.83560 1.84283 1.90364 1.88824 1.97929 1.95000 1.89694 2.10102 2.08248 2.09944 2.26573 2.16613 1.84968 1.90829 1.91164 1.93807 1.90250 1.90440 1.89858 1.95467 2.11187 2.21659 2.08671 2.10222 2.09405 2.09360 2.07177 2.11774 2.17616 1.90669 2.20024 2.10046 2.10530 2.07742 2.08980 2.10681 2.08652 2.10495 2.06632 2.11191 1.92472 1.80120 1.89034 1.96188 1.95200 1.92679 1.91022 1.93940 1.93714 1.88575 1.88836 1.90155 2.46908 -0.77926 3.03063 -1.11989 0.94066 0.04558 -3.08140 1.50594 -2.67813 -0.63532 0.00390 -3.11260 3.07307 0.00703 -0.09582 3.12133 -1.26511 1.85307 1.90550 -1.25951 -0.01360 3.13923 3.11961 -0.09237 -0.03835 3.03285 0.02272 -3.05827 3.06646 -0.01452 3.13867 -1.06088 1.03636 1.05537 3.13901 -1.04693 -1.09574 0.98790 3.08514 -3.12035 0.03611 -1.07222 2.08424 1.10776 -2.01896 -0.06188 3.10156 3.10336 -0.01639 -3.11012 0.04447 0.00808 -3.12052 -3.06710 0.06243 0.01827 -3.13538 0.02624 -3.10978 -3.13741 0.00977 0.00671 3.13719 3.13496 -0.01775 0.00810 -3.13093 -3.13909 0.00507 3.13073 -0.01337 0.00012 3.13921 3.05152 -1.15043 0.96847 1.05203 3.13325 -1.03103 -1.12699 0.95424 3.07315 0.00004 0.00004 0.00002 0.00006 0.00002 0.00004 0.00000 -0.00009 -0.00003 -0.00007 -0.00011 0.00005 -0.00001 -0.00005 -0.00004 0.00010 0.00005 -0.00008 0.00002 0.00006 -0.00001 0.00008 0.00002 0.00000 0.00000 -0.00001 0.00005 0.00000 0.00000 0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00010 0.00010 0.00007 -0.00008 0.00001 -0.00001 0.00000 -0.00006 0.00006 -0.00003 0.00007 -0.00005 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00011 -0.00005 -0.00006 0.00005 0.00002 -0.00001 -0.00004 -0.00002 -0.00001 0.00004 -0.00006 0.00001 -0.00004 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00007 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00005 -0.00005 0.00000 0.00005 -0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00009 -0.00006 0.00004 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00006 0.00003 -0.00002 -0.00005 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 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-0.00097 -0.00099 0.00055 -0.00094 -0.00038 -0.00123 0.00124 0.00039 -0.00198 -0.00191 -0.00370 -0.00364 0.00039 -0.00048 0.00198 0.00113 0.00160 0.00074 -0.00052 0.00021 0.00065 0.00138 0.00003 -0.00001 -0.00010 0.00002 -0.00001 -0.00011 -0.00019 -0.00023 -0.00032 0.00069 0.00027 0.00050 0.00008 0.00041 0.00000 0.00035 -0.00002 0.00028 -0.00009 0.00002 0.00047 0.00008 0.00053 -0.00044 0.00049 -0.00114 -0.00021 -0.00022 -0.00032 0.00015 0.00004 -0.00004 0.00024 -0.00050 -0.00022 -0.00018 -0.00010 -0.00008 0.00001 0.00007 -0.00001 -0.00020 -0.00028 -0.00121 -0.00101 -0.00091 -0.00106 -0.00086 -0.00076 -0.00118 -0.00098 -0.00088 3.39938 3.39809 3.41462 2.57708 2.82306 2.60968 2.84301 2.36861 2.44534 2.46805 2.68106 2.61222 2.70968 2.55194 2.70172 2.69350 2.89278 2.90419 2.08926 2.67740 2.66549 2.70835 2.08243 2.08246 2.08463 2.05496 2.67538 2.65897 2.06651 2.67376 2.66256 2.06510 2.89006 2.08058 2.08588 2.08937 2.08406 2.08453 2.11883 2.04605 1.97020 2.09303 2.21968 1.81459 2.14767 2.05414 2.08124 2.05579 2.38834 1.83557 1.84272 1.90384 1.88817 1.97898 1.94985 1.89736 2.10095 2.08257 2.09943 2.26545 2.16641 1.84965 1.90857 1.91170 1.93800 1.90230 1.90439 1.89851 1.95462 2.11161 2.21691 2.08647 2.10242 2.09410 2.09361 2.07174 2.11775 2.17617 1.90637 2.20055 2.10049 2.10535 2.07733 2.08981 2.10674 2.08658 2.10510 2.06613 2.11195 1.92498 1.80099 1.89020 1.96179 1.95204 1.92691 1.91017 1.93947 1.93705 1.88590 1.88818 1.90164 2.46518 -0.78191 3.03547 -1.11537 0.94575 0.04548 -3.08191 1.50507 -2.67910 -0.63631 0.00445 -3.11354 3.07269 0.00580 -0.09458 3.12172 -1.26709 1.85116 1.90180 -1.26314 -0.01321 3.13874 3.12159 -0.09124 -0.03676 3.03359 0.02220 -3.05806 3.06712 -0.01314 3.13870 -1.06089 1.03626 1.05540 3.13900 -1.04704 -1.09593 0.98767 3.08482 -3.11966 0.03638 -1.07172 2.08432 1.10818 -2.01896 -0.06153 3.10155 3.10364 -0.01647 -3.11011 0.04494 0.00816 -3.11998 -3.06755 0.06292 0.01713 -3.13559 0.02602 -3.11010 -3.13726 0.00981 0.00668 3.13743 3.13446 -0.01798 0.00792 -3.13102 -3.13917 0.00508 3.13080 -0.01338 -0.00008 3.13892 3.05032 -1.15145 0.96756 1.05097 3.13239 -1.03179 -1.12817 0.95326 3.07227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000034 0.009750 0.002294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.997324e-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 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 5 5 6 7 8 9 9 9 10 11 12 13 13 13 14 14 15 16 16 16 17 18 19 19 21 22 22 24 24 24 25 25 25 18 21 23 12 13 20 24 20 11 11 10 12 14 17 15 15 16 20 26 18 19 17 27 28 29 30 21 22 31 23 23 32 25 33 34 35 36 37 1.7988 1.7981 1.8069 1.3637 1.4938 1.3809 1.5045 1.2534 1.294 1.3061 1.4189 1.3823 1.4338 1.3504 1.4297 1.4253 1.5307 1.5369 1.1055 1.4167 1.4105 1.4332 1.102 1.102 1.1032 1.0874 1.4157 1.407 1.0936 1.4148 1.4089 1.0928 1.5293 1.101 1.1038 1.1057 1.1029 1.1031 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 12 20 10 10 12 9 7 7 8 4 4 9 4 4 4 16 16 20 9 9 18 11 11 12 13 13 13 27 27 28 10 10 15 1 1 14 14 14 22 5 5 6 2 2 18 19 19 23 3 3 21 5 5 5 25 25 33 24 24 24 35 35 36 4 5 9 9 9 10 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 13 24 12 14 14 17 8 15 15 9 15 15 16 20 26 20 26 26 18 19 19 12 17 17 27 28 29 28 29 29 15 30 30 14 21 21 22 31 31 6 13 13 18 23 23 23 32 32 21 22 22 25 33 34 33 34 34 35 36 37 36 37 37 121.4267 117.2137 112.8812 119.9244 127.1764 103.9636 123.0456 117.696 119.2513 117.7604 136.8628 105.1723 105.5863 109.0706 108.1879 113.4047 111.7265 108.6865 120.3798 119.3172 120.2893 129.8168 124.1103 105.979 109.3371 109.5289 111.0431 109.0051 109.1142 108.7806 111.9941 121.0013 127.001 119.5596 120.4483 119.9801 119.9546 118.7036 121.3375 124.6849 109.245 126.0642 120.3474 120.6246 119.0272 119.7367 120.7114 119.5489 120.6047 118.3914 121.0037 110.2783 103.2012 108.3083 112.4077 111.8413 110.397 109.4474 111.1192 110.9899 108.0457 108.195 108.9509 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 13 13 12 12 12 24 24 20 20 20 12 14 10 10 14 14 10 10 12 12 9 9 7 7 8 8 4 4 9 9 4 4 4 20 20 20 26 26 26 4 4 16 16 26 26 9 9 19 19 9 9 18 18 11 11 12 12 1 1 14 14 14 14 31 31 2 2 18 18 19 19 32 32 5 5 5 33 33 33 34 34 4 4 4 4 4 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 12 12 13 13 13 20 20 24 24 24 10 10 12 12 12 12 14 14 14 14 17 17 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 9 15 16 20 26 6 13 25 33 34 17 17 4 15 4 15 18 19 18 19 15 30 12 17 12 17 11 17 11 17 27 28 29 27 28 29 27 28 29 5 6 5 6 5 6 1 21 1 21 22 31 22 31 10 30 10 30 2 23 2 23 23 32 23 32 3 22 3 22 3 21 3 21 35 36 37 35 36 37 35 36 141.468 -44.6483 173.6423 -64.165 53.8956 2.6113 -176.5511 86.2839 -153.4457 -36.4011 0.2237 -178.3386 176.0741 0.403 -5.4898 178.8391 -72.4854 106.1731 109.1771 -72.1644 -0.7794 179.8644 178.7404 -5.2925 -2.1974 173.7696 1.3016 -175.2259 175.6955 -0.832 179.8325 -60.7838 59.3792 60.4685 179.8521 -59.9848 -62.7812 56.6024 176.7655 -178.7831 2.0689 -61.4338 119.4182 63.4702 -115.6778 -3.5455 177.7065 177.8092 -0.9388 -178.197 2.548 0.4627 -178.7923 -175.7319 3.5771 1.0469 -179.6441 1.5032 -178.1771 -179.7601 0.5596 0.3847 179.7478 179.6197 -1.0172 0.4642 -179.3889 -179.8564 0.2905 179.3775 -0.7662 0.007 179.8632 174.8395 -65.9151 55.4893 60.2766 179.522 -59.0735 -64.5716 54.6738 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 396.5258999999998 AuxInfo=1/0/N:25,16,24,22,19,17,13,23,14,15,21,18,12,20,3,2,1,10,9,11,6,7,8,5,4/E:(22,23)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,21.1,22.1,23.1/rA:37ClClClOOO1O1O1NN2NC3CC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s8;s4s9;s4;s9;s11s12;s13;s10s15;s1s14;s14;s5s6s13;s2s18;s19;s3s21s22;s5;s24;s13;s16;s16;s16;s17;s19;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.097537 0.000000 5.371399 3.103152 0.000000 4.574392 6.340198 6.620613 0.000000 8.016696 9.387285 8.667360 3.611719 0.000000 6.339198 7.567208 6.857538 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5.560274 6.019008 7.350121 6.691263 7.885015 6.216752 8.021522 2.537687 2.558672 0.000000 8.732144 10.479626 9.840978 5.123448 2.803290 2.944305 5.414067 4.888152 5.719215 6.109283 4.909455 5.014682 4.322781 6.438200 4.949667 5.465870 5.646929 7.837825 6.003166 3.065718 8.722665 7.106649 8.387765 2.184197 1.102882 4.281139 5.364312 6.349764 5.846372 6.106069 4.977332 7.126900 3.113570 2.520422 1.787263 0.000000 9.778573 11.619991 11.052191 5.765324 2.718049 4.063309 5.919785 4.993343 6.896535 7.409938 5.414593 5.924994 4.597945 7.661160 5.827057 5.456096 6.791706 9.003730 7.301633 3.620286 9.910512 8.380165 9.618225 2.182732 1.103095 4.318586 5.027152 6.278319 6.026904 7.249773 6.333447 8.401312 2.552313 3.109460 1.789125 1.795372 0.000000 0.2596388 0.1061736 0.0852855 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= 280 281 281 281 281 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 17391 NPrTT= 87294 LenC2= 14029 LenP2D= 42461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.19D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 281 281 281 281 281 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2458.95903056057 -2458.87098321410 0.088047346475 -2459.29060534532 -0.419622131220 -2458.24327854820 1.047326797114 -2459.37070208635 -1.127423538152 -2459.48059673580 -0.109894649446 -2459.49049481317 -0.009898077367 -2459.49369210194 -0.003197288768 -2459.49408311715 -0.000391015212 -2459.49412037207 -0.000037254918 -2459.49426753108 -0.000147159014 -2459.49426597681 0.000001554272 -2459.49426504803 0.000000928781 -2459.49427043670 -0.000005388679 -2459.49427218155 -0.000001744845 -2459.49427219943 -0.000000017877 -2459.49427220039 -0.000000000966 -2459.49427220048 -0.000000000088 -2459.49427220052 -0.000000000036 -2459.49427220 19 2.452561327714e+03 -1.126655785115e+04 3.622554658776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288612 IEndB= 288612 NGot= 939524096 MDV= 939341227 LenX= 939341227 LenY= 939251982 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. 9.78730936e-01 2.05269705e+00 -2.45128234e-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 32 33 34 35 36 37 17 17 17 8 8 8 8 8 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 1 1 1 -0.011713496 -0.047958846 -0.012047612 -0.049395567 -0.012281873 -0.006189296 -0.032010374 0.037262265 0.004369151 -0.000892941 -0.002909740 -0.004499061 0.005604572 -0.004171195 -0.018278955 -0.032051575 0.009145865 0.058351540 0.027297521 -0.088490027 0.036407184 0.046305091 0.045942377 -0.072681296 0.010496305 -0.001656239 -0.014299406 -0.009007216 -0.012951684 0.022312588 -0.058779786 0.033925296 0.027242175 -0.012988850 0.000832821 0.012539472 0.001098036 -0.000715575 -0.003925786 0.013344287 -0.003649317 0.000129039 -0.020391417 -0.002859403 0.019270133 0.005920684 0.009593738 -0.018159264 0.009978847 0.009503115 -0.015596239 0.015974929 0.029783439 0.008258208 0.012284503 0.000344352 0.001694867 0.022948672 -0.013656277 -0.050634024 0.031042447 0.007979126 0.004366708 0.003503112 0.006607561 0.000933567 0.023622749 -0.017608223 -0.001428585 0.004922923 0.009074706 -0.007038968 0.003714007 -0.006667556 0.009947152 -0.007286388 0.012394384 0.003523939 0.001261940 -0.000250209 0.000073661 0.000474379 -0.002892834 0.000649124 -0.001010664 0.001153819 0.004207760 -0.003351495 -0.000325275 0.002951269 -0.005329655 -0.003504051 -0.000932068 -0.001022139 0.000408268 0.000125041 0.000852768 0.002796131 0.007707368 0.001987151 0.001365096 0.001727323 0.002760149 0.004180074 0.001850248 -0.002483244 0.000716861 0.000923398 0.002319733 -0.000460972 -0.003850357 0.088490027 0.020798712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2459.53277085501 -2459.53281234825 -0.000041493247 -2459.53281201852 0.000000329730 -2459.53281236286 -0.000000344338 -2459.53281255402 -0.000000191152 -2459.53281264831 -0.000000094291 -2459.53281265296 -0.000000004656 -2459.53281265317 -0.000000000209 -2459.53281265323 -0.000000000061 -2459.53281265324 -0.000000000008 -2459.53281265 10 2.450938697133e+03 -1.118428949777e+04 3.582504766367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288612 IEndB= 288612 NGot= 939524096 MDV= 939341227 LenX= 939341227 LenY= 939251982 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.732264 -100.731856 -100.730524 -18.841976 -18.835717 -18.800357 -18.799821 -18.794558 -14.218865 -14.112614 -14.057235 -10.060422 -10.048778 -10.009096 -10.008163 -10.005715 -10.002033 -9.995661 -9.981202 -9.980610 -9.958815 -9.951556 -9.948036 -9.917402 -9.911901 -9.211059 -9.210685 -9.209419 -7.037525 -7.037212 -7.035649 -7.022979 -7.022575 -7.022058 -7.021640 -7.021397 -7.020634 -1.109573 -1.044344 -1.030747 -0.988131 -0.962068 -0.951519 -0.871788 -0.832043 -0.814986 -0.792837 -0.785534 -0.776574 -0.750581 -0.719639 -0.705152 -0.699760 -0.664943 -0.633812 -0.607425 -0.601346 -0.588839 -0.566194 -0.557178 -0.530995 -0.515906 -0.497452 -0.490231 -0.489714 -0.476188 -0.474491 -0.464195 -0.451312 -0.439846 -0.434118 -0.431235 -0.428917 -0.423984 -0.419447 -0.412565 -0.403783 -0.398185 -0.381450 -0.376377 -0.372114 -0.368961 -0.362484 -0.361975 -0.350885 -0.340748 -0.339342 -0.321949 -0.318195 -0.311565 -0.307300 -0.300581 -0.296119 -0.286633 -0.277636 -0.273876 -0.270627 -0.267098 -0.263862 -0.257550 -0.247518 -0.246341 -0.241992 -0.234022 -0.135363 -0.088183 -0.081596 -0.079793 -0.077432 -0.056578 -0.016691 -0.007926 0.000978 0.016741 0.029921 0.046026 0.059117 0.069407 0.082988 0.088170 0.093567 0.099311 0.109927 0.112311 0.126155 0.128778 0.133974 0.136809 0.147425 0.149590 0.151004 0.155032 0.160519 0.170417 0.177269 0.181907 0.183456 0.187861 0.194967 0.209371 0.211465 0.219126 0.228233 0.233780 0.238147 0.240017 0.244672 0.253821 0.258932 0.260573 0.267755 0.278195 0.279889 0.284203 0.290014 0.304563 0.310811 0.312190 0.318153 0.319565 0.325564 0.331596 0.337938 0.348154 0.353243 0.356684 0.358236 0.366175 0.368424 0.379237 0.380240 0.389769 0.399058 0.408338 0.417405 0.425279 0.433559 0.435702 0.456798 0.462597 0.468656 0.480771 0.487175 0.494797 0.501087 0.505744 0.510417 0.524341 0.533906 0.542943 0.554917 0.567785 0.573734 0.581775 0.600651 0.607693 0.611186 0.620167 0.632343 0.647745 0.654150 0.663672 0.680600 0.687012 0.699277 0.703198 0.707968 0.719288 0.722658 0.744642 0.751423 0.755076 0.764691 0.775183 0.791215 0.797243 0.823071 0.838075 0.848344 0.868395 0.872716 0.879687 0.884446 0.899684 0.908844 0.921263 0.928168 0.933213 0.942306 0.953864 0.968793 0.978209 0.995992 1.030802 1.040444 1.042604 1.051287 1.059975 1.071778 1.081183 1.094309 1.109583 1.126288 1.155896 1.162700 1.173911 1.212664 1.217829 1.252081 1.296923 1.311785 1.334368 1.388612 1.430454 1.436658 1.501539 1.537857 1.674827 1.722697 1.736973 1.827323 5.822612 5.829736 5.858376 5.860600 5.879405 5.887811 5.889354 5.903591 5.964299 8.680248 8.846385 8.924899 22.219818 22.318405 22.368664 22.465696 22.511959 22.525613 22.541613 22.555275 22.592939 22.600200 22.615123 22.636348 22.654410 22.749218 31.338101 31.459411 31.481935 41.445198 41.481526 41.522673 41.531442 41.568382 217.569908 217.758945 217.841319 137.016828 137.016827 137.016854 29.115508 29.115537 29.116966 29.116995 29.116663 22.047176 22.044314 22.048379 15.956442 15.956790 15.955171 15.955306 15.955834 15.957535 15.955240 15.953256 15.959654 15.953302 15.954461 15.953619 15.955736 15.956761 21.398455 21.398386 21.398264 20.478474 20.478362 20.478636 20.498034 20.498035 20.498695 20.498716 20.497815 20.498307 2.475099 2.418431 2.419743 2.131755 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0.20470 0.06571 0.19040 1.15963 0.83052 0.89205 0.63610 0.98967 0.96815 0.96288 0.22007 0.14555 0.13875 1.17435 0.81414 0.77689 0.17326 0.86299 0.87007 0.79985 0.06777 0.06028 0.02730 1.17445 0.81386 0.74676 0.61673 0.75129 0.91406 0.88254 0.07517 0.09502 0.03735 1.17430 0.81403 0.76066 0.27312 0.84688 0.87935 0.86817 -0.24741 -0.15094 0.12768 1.17417 0.81418 0.75240 0.34472 0.84746 0.88360 0.91211 0.06446 0.05184 0.02492 1.17420 0.81431 0.72665 0.70458 0.94097 0.91499 0.86963 0.20460 0.18971 0.15023 1.17436 0.81412 0.76975 0.54286 0.82874 0.90788 0.86942 0.14903 0.13824 0.16859 1.17444 0.81384 0.73896 0.73197 0.92444 0.79360 0.83266 0.08008 0.00822 0.21336 1.17439 0.81397 0.75936 0.55759 0.96475 0.88630 0.76404 0.17911 0.04144 0.20433 1.17464 0.81395 0.80939 0.23916 0.78713 0.77146 0.87907 0.07569 0.12858 0.05564 1.17439 0.81393 0.73453 0.68420 0.79586 0.90984 0.85722 -0.02392 -0.09499 0.19751 1.17436 0.81409 0.75348 0.52576 0.88486 0.94245 0.79494 -0.05362 0.17107 0.21312 1.17446 0.81392 0.74334 0.68903 0.86388 0.83452 0.84498 0.02612 -0.07170 0.20183 1.17446 0.81418 0.75296 0.61134 0.87568 0.85472 0.83775 0.10350 0.12155 0.11621 1.17422 0.81441 0.72775 0.67690 0.90354 0.90538 0.91296 0.17348 0.17809 0.18885 0.49752 0.18743 0.50485 0.25159 0.50708 0.24346 0.50735 0.26178 0.50502 0.19611 0.50336 0.18522 0.50923 0.22212 0.51517 0.25327 0.51064 0.25381 0.50601 0.26988 0.50820 0.24447 0.50760 0.25454 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 32 33 34 35 36 37 Cl Cl Cl O O O O O 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 H H H 0.049485 0.046168 0.016419 -0.245712 -0.259482 -0.256263 -0.209047 -0.251761 -0.342554 0.003508 0.056634 0.373097 -0.107233 0.654171 0.130144 -0.689881 -0.362983 -0.311569 -0.345284 0.265289 -0.048576 -0.220522 -0.120396 -0.262356 -0.655584 0.315052 0.243566 0.249461 0.230870 0.298870 0.311413 0.268646 0.231563 0.235551 0.224108 0.247327 0.237863 0.00000 1.05206569e+00 2.37076588e+00 -8.07653965e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6741 6.0259 -0.2053 6.5958 -167.5962 -165.6408 -164.0827 21.2332 5.0170 -2.0750 -1.8230 0.1325 1.6906 21.2332 5.0170 -2.0750 344.3489 -3.6393 8.5167 72.3680 61.8727 26.4019 88.3908 -11.4060 26.8600 -17.5524 -10228.9794 -4001.6937 -1269.2085 951.2638 642.4816 745.1141 -120.4567 502.9326 -131.5925 -2448.7939 -1991.1879 -866.2663 -43.0666 211.3819 172.3921 0 -2459.5328127 4.919E-9 4.311E-5 -1.3553617,0.0984789,1.2568827,15.7863852,3.7300211,-1.5426974 C01 [X(C14H12Cl3N3O5)] 1.0520657 2.3707659 -0.0807654 @ 0.000013045 -0.000044688 -0.000012597 -0.000034719 -0.000008559 -0.000008182 0.000005474 0.000034396 0.000003827 0.000025484 -0.000043876 -0.000076088 -0.000002193 0.000040715 -0.000010966 0.000040518 -0.000020452 -0.000079452 -0.000052378 0.000005885 -0.000013852 -0.000027283 -0.000065783 0.000046751 0.000052207 -0.000073182 0.000093876 0.000004593 0.000080394 0.000003809 0.000053034 0.000062582 0.000014405 -0.000103045 0.000040105 -0.000026544 0.000083801 0.000085467 0.000130548 0.000052621 -0.000021763 0.000044423 0.000178632 -0.000024546 -0.000039962 0.000014831 0.000003787 0.000022517 -0.000103352 -0.000030502 -0.000022185 -0.000033702 0.000014890 -0.000013726 -0.000000212 -0.000015194 0.000003715 -0.000145894 -0.000039657 0.000054738 -0.000004360 0.000003321 -0.000003984 0.000006637 0.000037388 0.000024170 -0.000026658 -0.000013903 -0.000012136 0.000028215 -0.000022555 0.000018548 -0.000037687 0.000012249 0.000024801 -0.000017593 -0.000032015 -0.000046116 -0.000005714 0.000018225 -0.000034923 0.000015839 0.000011447 -0.000020208 -0.000006701 -0.000012463 -0.000007941 -0.000023213 0.000018692 0.000027326 -0.000002647 0.000009040 -0.000013329 0.000013415 -0.000008231 -0.000016887 0.000014081 -0.000008162 -0.000023500 -0.000012212 -0.000012422 -0.000008661 0.000019094 -0.000006003 -0.000017866 0.000013329 0.000018788 -0.000011099 0.000004712 0.000006588 0.000006748 396.5258999999998 AuxInfo=1/0/N:25,16,24,22,19,17,13,23,14,15,21,18,12,20,3,2,1,10,9,11,6,7,8,5,4/E:(22,23)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,21.1,22.1,23.1/rA:37ClClClOOO1O1O1NN2NC3CC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s8;s4s9;s4;s9;s11s12;s13;s10s15;s1s14;s14;s5s6s13;s2s18;s19;s3s21s22;s5;s24;s13;s16;s16;s16;s17;s19;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000189552 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H12Cl3N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.5258999999998 0 1 AuxInfo=1/0/N:25,16,24,22,19,17,13,23,14,15,21,18,12,20,3,2,1,10,9,11,6,7,8,5,4/E:(22,23)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,21.1,22.1,23.1/rA:37ClClClOOO1O1O1NN2NC3CC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s8;s4s9;s4;s9;s11s12;s13;s10s15;s1s14;s14;s5s6s13;s2s18;s19;s3s21s22;s5;s24;s13;s16;s16;s16;s17;s19;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18063.inp" -scrdir="/scratch/" chk=000189552-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 000189552 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 35 35 35 16 16 16 16 16 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 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 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 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 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| 0.000187 0.000060 0.130594 0.027371 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.284066e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2691.3132806103 298 684 298 104 104 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 37 37 37 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 0 0 0 0 0 0 396.5258999999998 AuxInfo=1/0/N:25,16,24,22,19,17,13,23,14,15,21,18,12,20,3,2,1,10,9,11,6,7,8,5,4/E:(22,23)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,21.1,22.1,23.1/rA:37ClClClOOO1O1O1NN2NC3CC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s8;s4s9;s4;s9;s11s12;s13;s10s15;s1s14;s14;s5s6s13;s2s18;s19;s3s21s22;s5;s24;s13;s16;s16;s16;s17;s19;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.235958 0.000000 5.593026 3.250728 0.000000 4.323377 6.282742 6.771981 0.000000 7.896986 9.393469 8.796377 3.677623 0.000000 6.273547 7.661761 7.046136 2.791839 2.334104 0.000000 6.476135 9.461474 10.554538 4.602278 5.888380 5.389474 0.000000 6.273662 8.986681 9.857298 3.186846 4.296890 4.408791 2.285511 0.000000 3.048157 5.264899 6.049781 2.350779 5.304338 3.465140 4.517657 4.279251 0.000000 3.353803 5.823034 6.847141 3.593508 6.258176 4.371444 4.163698 4.658528 1.418943 0.000000 5.732915 8.586628 9.561914 3.340057 4.879828 4.389104 1.294032 1.306067 3.634724 3.665547 0.000000 3.886086 6.263633 6.990307 1.363667 4.332060 2.980226 3.699365 2.981206 1.382263 2.334370 2.585564 0.000000 5.812539 7.622709 7.741424 1.493850 2.380779 2.490257 4.807567 2.960633 3.650263 4.776408 3.550036 2.493092 0.000000 2.785162 4.112879 4.616738 2.886764 5.756554 3.789686 5.944348 5.498812 1.433850 2.469660 5.006551 2.522271 4.195773 0.000000 4.554541 7.298312 8.232668 2.593757 4.857013 3.725215 2.332029 2.361092 2.230091 2.308036 1.429709 1.425278 3.306984 3.635025 0.000000 6.321613 7.720191 7.729375 2.409013 2.946534 3.564947 6.153748 4.095083 4.715473 5.986919 4.884184 3.712453 1.530681 4.925437 4.679645 0.000000 4.242755 7.010672 8.087372 3.640303 5.988330 4.449713 2.837195 3.693385 2.182105 1.350356 2.529069 2.282551 4.572169 3.545303 1.433173 5.925023 0.000000 1.798764 2.794538 4.114803 3.791797 6.984369 5.148550 6.805170 6.389127 2.473416 3.204799 5.909352 3.536239 5.205978 1.416749 4.570069 5.692584 4.354534 0.000000 4.102912 4.633737 4.086595 3.343354 5.342186 3.250080 6.711744 6.123921 2.454831 3.448165 5.737735 3.264373 4.298154 1.410546 4.435051 4.934023 4.450679 2.452072 0.000000 6.561138 8.112906 7.699796 2.468601 1.380915 1.253446 5.221436 3.770617 3.940638 4.955121 4.113531 3.052680 1.536912 4.386825 3.768220 2.563988 4.823452 5.632051 4.064450 0.000000 2.796556 1.798060 2.805273 4.836606 7.745111 5.909813 8.192612 7.671643 3.766138 4.497948 7.263894 4.798936 6.134628 2.452732 5.924640 6.390722 5.711916 1.415705 2.835691 6.449574 0.000000 4.625854 4.114821 2.769622 4.479260 6.288382 4.341288 8.105406 7.439658 3.744487 4.668643 7.113950 4.590236 5.370044 2.439549 5.810765 5.709580 5.778200 2.827684 1.407046 5.121720 2.457741 0.000000 4.105213 2.797619 1.806860 5.109099 7.427210 5.560464 8.750372 8.118162 4.243577 5.084118 7.771301 5.211826 6.192060 2.810217 6.430979 6.388067 6.297527 2.439227 2.435470 6.218734 1.414846 1.408935 0.000000 8.947740 10.270080 9.300021 4.930458 1.504472 2.799638 6.706621 5.454026 6.173373 6.989167 5.864705 5.386170 3.795327 6.558205 5.808924 4.375484 6.754677 7.873464 5.909215 2.463844 8.544735 6.762863 8.040869 0.000000 9.420039 11.052373 10.268941 5.535849 2.489421 3.393655 6.161615 5.320473 6.473969 7.012831 5.581020 5.668692 4.492204 7.104604 5.723325 5.391004 6.565389 8.482729 6.590134 3.231934 9.301053 7.600731 8.896394 1.529349 0.000000 6.237495 8.383141 8.742112 2.117735 2.661168 3.155105 4.079063 2.016364 4.080920 4.986950 2.876579 2.742097 1.105543 4.902775 3.081781 2.195008 4.482064 5.890263 5.177214 2.161732 6.950353 6.342545 7.133707 4.065142 4.458512 0.000000 7.416393 8.772437 8.584906 3.379342 2.640788 3.961395 6.620497 4.472086 5.668524 6.889269 5.412238 4.596751 2.162023 5.924891 5.414005 1.101958 6.720373 6.758757 5.806538 2.811610 7.423194 6.552029 7.319782 4.004289 5.074670 2.543857 0.000000 6.086545 7.621518 8.029486 2.642398 3.935904 4.470312 6.183061 4.065604 4.935676 6.171988 4.927618 3.912766 2.164508 5.189065 4.808824 1.101989 6.068730 5.740758 5.449732 3.506523 6.480058 6.208976 6.683677 5.406347 6.320955 2.507474 1.794325 0.000000 6.152941 7.101740 6.823849 2.653620 3.344951 3.563101 6.908129 4.997664 4.715250 6.085083 5.622070 3.986278 2.184619 4.599032 5.168704 1.103152 6.260659 5.291269 4.412947 2.834502 5.774790 4.966329 5.619252 4.590904 5.780909 3.111793 1.796490 1.792784 0.000000 4.959210 7.789107 8.971260 4.685043 6.791462 5.327124 2.706796 4.194238 3.226048 2.125715 2.907233 3.340949 5.520490 4.527005 2.261067 6.910243 1.087446 5.244608 5.414087 5.715464 6.584274 6.714010 7.206797 7.463641 7.080944 5.300993 7.654598 7.031103 7.304142 0.000000 4.944835 5.726989 4.955054 3.252724 4.534602 2.321025 6.363137 5.764580 2.654291 3.581347 5.409081 3.161353 3.896596 2.160371 4.216341 4.698904 4.353711 3.433239 1.093565 3.318524 3.928963 2.185440 3.436300 4.943207 5.567212 4.748774 5.436386 5.385909 4.275228 5.288053 0.000000 5.718582 4.965016 2.878804 5.161888 6.358878 4.506150 8.813760 8.089233 4.630205 5.534081 7.819018 5.364146 5.824508 3.434955 6.570383 6.088464 6.586139 3.920421 2.178218 5.342545 3.441622 1.092821 2.167493 6.628438 7.537227 6.841847 6.803208 6.715598 5.267129 7.503428 2.533966 0.000000 9.796912 11.003275 9.915391 5.679334 2.057208 3.775850 7.575741 6.154046 7.130257 8.016446 6.719152 6.290679 4.414439 7.449077 6.755834 4.677680 7.776187 8.713170 6.763384 3.272872 9.314907 7.507579 8.761100 1.100969 2.198801 4.660315 4.072600 5.693040 4.879496 8.498610 5.841958 7.300480 0.000000 8.693366 9.744661 8.516434 4.964789 2.127234 2.476775 7.127740 6.008162 5.938885 6.773037 6.256744 5.378114 4.068459 6.130449 5.951547 4.641007 6.737830 7.448923 5.290713 2.588151 7.993180 6.018283 7.351635 1.103800 2.193935 4.566857 4.443137 5.721364 4.611940 7.486944 4.291202 5.764645 1.810411 0.000000 10.336089 11.837150 10.833551 6.556842 3.443869 4.208662 7.074825 6.387983 7.355351 7.831882 6.585404 6.653908 5.547613 7.916388 6.697229 6.383972 7.428520 9.312456 7.281614 4.210924 10.061120 8.204250 9.551440 2.165028 1.105656 5.560274 6.019008 7.350121 6.691263 7.885016 6.216753 8.021522 2.537687 2.558672 0.000000 8.732143 10.479626 9.840978 5.123448 2.803289 2.944306 5.414067 4.888153 5.719215 6.109283 4.909455 5.014682 4.322780 6.438200 4.949668 5.465869 5.646929 7.837825 6.003166 3.065718 8.722664 7.106648 8.387765 2.184196 1.102881 4.281138 5.364311 6.349764 5.846371 6.106070 4.977332 7.126900 3.113570 2.520422 1.787263 0.000000 9.778573 11.619991 11.052190 5.765324 2.718049 4.063310 5.919786 4.993344 6.896536 7.409938 5.414593 5.924993 4.597945 7.661160 5.827057 5.456096 6.791707 9.003730 7.301634 3.620286 9.910512 8.380165 9.618225 2.182732 1.103095 4.318587 5.027151 6.278320 6.026904 7.249774 6.333447 8.401312 2.552313 3.109460 1.789125 1.795372 0.000000 C14H12Cl3N3O5 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 0 0 0 0 0 0 396.5258999999998 AuxInfo=1/0/N:25,16,24,22,19,17,13,23,14,15,21,18,12,20,3,2,1,10,9,11,6,7,8,5,4/E:(22,23)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,21.1,22.1,23.1/rA:37ClClClOOO1O1O1NN2NC3CC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s8;s4s9;s4;s9;s11s12;s13;s10s15;s1s14;s14;s5s6s13;s2s18;s19;s3s21s22;s5;s24;s13;s16;s16;s16;s17;s19;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2596389 0.1061736 0.0852855 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= 17391 NPrTT= 87294 LenC2= 14029 LenP2D= 42461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.19D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 281 281 281 281 281 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2458.99083986571 -2459.15500975068 -0.164169884967 -2459.15744160693 -0.002431856251 -2457.91642664852 1.241014958411 -2459.40526623559 -1.488839587069 -2459.44506581116 -0.039799575576 -2459.51809486297 -0.073029051810 -2459.52703533884 -0.008940475865 -2459.53247268623 -0.005437347391 -2459.53274987087 -0.000277184642 -2459.53276118525 -0.000011314376 -2459.53282042476 -0.000059239510 -2459.53281915909 0.000001265667 -2459.53281233684 0.000006822251 -2459.53282307858 -0.000010741740 -2459.53282542661 -0.000002348034 -2459.53282546475 -0.000000038134 -2459.53282546626 -0.000000001508 -2459.53282546643 -0.000000000174 -2459.53282546643 -0.000000000003 -2459.53282546641 0.000000000024 -2459.53282547 21 2.450938656060e+03 -1.118428922151e+04 3.582504459370e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289096 IEndB= 289096 NGot= 402653184 MDV= 402469831 LenX= 402469831 LenY= 402380586 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652512 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= 700000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 5.89D+02 7.69D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 3.47D+02 6.17D+00. 111 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 1.67D+00 1.22D-01. 111 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 2.28D-03 4.78D-03. 95 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 9.95D-07 7.58D-05. 28 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 1.50D-10 1.24D-06. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 3.50D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 570 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.648 25.920 236.249 -4.708 -3.970 156.574 516.931 64.515 456.464 7.808 -30.426 326.865 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6231.600S 2017-10-24T12:14:45.000+02:00 -100.73228 -100.73185 -100.73052 -18.84200 -18.83570 -18.80035 -18.79982 -18.79454 -14.21887 -14.11263 -14.05725 -10.06041 -10.04880 -10.00908 -10.00815 -10.00571 -10.00204 -9.99564 -9.98123 -9.98062 -9.95883 -9.95155 -9.94803 -9.91740 -9.91190 -9.21107 -9.21068 -9.20942 -7.03753 -7.03721 -7.03565 -7.02299 -7.02257 -7.02207 -7.02164 -7.02139 -7.02063 -1.10958 -1.04434 -1.03075 -0.98814 -0.96206 -0.95152 -0.87179 -0.83205 -0.81499 -0.79284 -0.78554 -0.77658 -0.75059 -0.71964 -0.70516 -0.69976 -0.66495 -0.63381 -0.60743 -0.60135 -0.58884 -0.56620 -0.55718 -0.53100 -0.51591 -0.49746 -0.49023 -0.48972 -0.47619 -0.47450 -0.46419 -0.45131 -0.43985 -0.43412 -0.43124 -0.42892 -0.42399 -0.41944 -0.41257 -0.40378 -0.39819 -0.38145 -0.37638 -0.37212 -0.36896 -0.36249 -0.36197 -0.35089 -0.34075 -0.33934 -0.32194 -0.31819 -0.31158 -0.30729 -0.30058 -0.29613 -0.28663 -0.27764 -0.27388 -0.27063 -0.26710 -0.26385 -0.25755 -0.24752 -0.24634 -0.24199 -0.23402 -0.13537 -0.08818 -0.08159 -0.07978 -0.07743 -0.05659 -0.01669 -0.00793 0.00098 0.01673 0.02992 0.04602 0.05910 0.06943 0.08299 0.08816 0.09356 0.09930 0.10993 0.11229 0.12614 0.12877 0.13399 0.13680 0.14743 0.14959 0.15101 0.15503 0.16053 0.17042 0.17733 0.18190 0.18345 0.18791 0.19496 0.20936 0.21150 0.21914 0.22822 0.23381 0.23813 0.24000 0.24467 0.25380 0.25892 0.26058 0.26772 0.27819 0.27988 0.28420 0.29000 0.30456 0.31081 0.31223 0.31810 0.31958 0.32555 0.33161 0.33787 0.34815 0.35323 0.35669 0.35826 0.36618 0.36842 0.37925 0.38022 0.38975 0.39906 0.40828 0.41744 0.42524 0.43360 0.43576 0.45683 0.46263 0.46873 0.48076 0.48714 0.49484 0.50105 0.50574 0.51044 0.52435 0.53393 0.54291 0.55487 0.56778 0.57371 0.58177 0.60067 0.60767 0.61118 0.62012 0.63235 0.64776 0.65417 0.66365 0.68058 0.68699 0.69925 0.70317 0.70793 0.71928 0.72263 0.74461 0.75141 0.75506 0.76469 0.77516 0.79121 0.79725 0.82307 0.83808 0.84834 0.86832 0.87269 0.87971 0.88446 0.89968 0.90883 0.92126 0.92814 0.93327 0.94229 0.95388 0.96879 0.97820 0.99601 1.03075 1.04043 1.04264 1.05128 1.05998 1.07178 1.08119 1.09431 1.10960 1.12630 1.15597 1.16271 1.17395 1.21269 1.21780 1.25208 1.29694 1.31177 1.33435 1.38856 1.43043 1.43663 1.50154 1.53785 1.67486 1.72268 1.73695 1.82726 5.82257 5.82973 5.85836 5.86059 5.87937 5.88775 5.88935 5.90359 5.96424 8.68023 8.84638 8.92487 22.21982 22.31839 22.36867 22.46569 22.51197 22.52562 22.54160 22.55527 22.59293 22.60021 22.61512 22.63634 22.65441 22.74923 31.33809 31.45939 31.48192 41.44520 41.48154 41.52266 41.53145 41.56838 217.56991 217.75894 217.84132 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 32 33 34 35 36 37 Cl Cl Cl O O O O O 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 H H H 0.049453 0.046161 0.016439 -0.245618 -0.259559 -0.256290 -0.209097 -0.251754 -0.342765 0.003572 0.056672 0.373132 -0.107462 0.654649 0.130110 -0.689870 -0.363016 -0.311806 -0.345265 0.265621 -0.048609 -0.220595 -0.120364 -0.262550 -0.655532 0.315063 0.243573 0.249456 0.230884 0.298880 0.311350 0.268657 0.231603 0.235583 0.224114 0.247316 0.237864 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 23 24 25 Cl Cl Cl O O O O O N N N C C C C C C C C C C C C C C 0.049453 0.046161 0.016439 -0.245618 -0.259559 -0.256290 -0.209097 -0.251754 -0.342765 0.003572 0.056672 0.373132 0.207601 0.654649 0.130110 0.034042 -0.064136 -0.311806 -0.033916 0.265621 -0.048609 0.048062 -0.120364 0.204636 0.053761 0.00000 7.21517122e-01 -2.49075580e+00 9.68397299e-02 2.92647993e+02 2.59204493e+01 2.36249414e+02 -4.70810096e+00 -3.97000075e+00 1.56573573e+02 -4.6757 -3.7378 0.0013 0.0016 0.0021 5.8804 12.4430 21.1950 30.6749 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3217 21.1639 30.6351 32.3338 40.5334 53.9224 61.5704 77.8740 80.3880 87.7760 111.6534 129.2177 151.9144 176.0554 184.8339 197.3803 204.1885 212.8589 226.7411 230.4256 236.3251 258.1607 269.1715 303.3241 314.4812 328.7834 333.3675 347.1360 398.3835 409.7105 455.3884 468.0702 478.6727 511.3410 513.5705 532.9391 575.2353 597.4351 622.3480 627.8973 658.7159 696.8579 712.9098 722.6726 732.3475 739.8869 750.9513 774.2098 799.4155 815.1520 828.3727 841.4118 862.0959 892.8522 947.3341 968.3316 1003.2133 1020.1887 1030.3570 1059.9477 1078.0108 1095.9099 1108.0790 1125.7328 1156.1884 1157.8481 1161.5556 1171.5493 1179.7395 1222.8455 1264.3307 1275.2240 1280.7202 1327.3929 1342.5999 1352.5302 1354.0032 1359.1170 1373.7048 1388.7168 1392.6318 1396.8643 1449.7958 1458.1180 1463.1808 1465.1945 1475.2995 1477.7086 1483.2555 1511.5976 1558.1710 1585.6074 1628.3641 2997.2933 3009.6534 3017.6560 3036.1761 3092.7436 3099.7635 3113.5961 3124.2623 3126.2347 3167.9077 3184.5968 3245.0152 7.9169 5.4637 4.3794 13.8808 5.1792 5.7820 9.5107 9.6143 6.8825 4.2179 6.7384 8.2155 6.1653 2.7734 9.0462 2.7730 22.5593 1.5830 10.8070 1.5747 6.3004 5.0860 3.7823 3.4383 8.9341 12.9619 7.5731 5.6165 6.4019 6.1984 4.5172 8.2927 8.2646 6.6264 4.7494 7.8273 6.7485 5.5752 6.9489 5.7965 9.5608 6.5251 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