Gaussian 09 GINC-KIMIK2023 CBGUSER 000207569 EM64L-G09RevD.01 13-Nov-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 279.03529999999984 0 1 AuxInfo=1/0/N:15,17,9,8,14,12,13,18,16,10,11,2,1,7,6,4,5,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:28ClClOO1O1NNCCC3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;;s6;s8;s4s7s9;s5s6s7;s3;s12;s13;s13;s1s14;s15;s2s16s17;s8;s8;s9;s9;s12;s12;s7;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24760.inp" -scrdir="/scratch/" chk=000207569.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 000207569 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 4 5 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 14 14 15 15 16 17 17 16 18 6 12 10 11 8 11 10 11 25 9 19 20 10 21 22 13 23 24 14 15 16 26 17 27 18 18 28 1.7153 1.7139 1.4125 1.4766 1.2091 1.2105 1.4987 1.4567 1.4256 1.4263 1.0323 1.5274 1.1155 1.114 1.5092 1.1165 1.1136 1.5023 1.1031 1.1066 1.4018 1.4046 1.397 1.0904 1.3957 1.0992 1.3998 1.3985 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 8 10 10 11 6 6 6 9 9 19 8 8 8 10 10 21 4 4 7 5 5 6 3 3 3 13 13 23 12 12 14 13 13 16 13 13 17 1 1 14 15 15 18 2 2 16 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 8 11 11 11 25 25 9 19 20 19 20 20 10 21 22 21 22 22 7 9 9 6 7 7 13 23 24 23 24 24 14 15 15 16 26 26 17 27 27 14 18 18 18 28 28 16 17 17 109.5915 105.8174 109.4206 116.0447 125.6379 117.7511 116.6041 108.8386 107.1295 111.9458 110.8804 111.4459 106.5115 113.6277 110.5213 110.165 107.9776 109.2385 104.9243 118.7245 125.322 115.9377 123.9785 120.2977 115.3653 103.8078 106.0189 110.9586 114.2427 111.9155 109.5995 120.0537 119.6325 120.3128 119.0606 121.0333 119.9061 120.3616 119.3279 120.3087 119.47 119.9383 120.5915 119.3162 120.5014 120.1824 119.9479 119.6977 120.3543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 3 3 3 11 11 11 3 3 8 8 11 11 25 25 10 10 25 25 6 6 6 19 19 19 20 20 20 8 8 21 21 22 22 3 3 23 23 24 24 12 12 15 15 12 12 14 14 13 13 26 26 13 13 27 27 1 1 14 14 15 15 28 28 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 12 12 12 8 8 8 8 8 8 11 11 11 11 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 11 13 23 24 9 19 20 9 19 20 5 7 5 7 4 9 4 9 5 6 5 6 10 21 22 10 21 22 10 21 22 4 7 4 7 4 7 14 15 14 15 14 15 16 26 16 26 17 27 17 27 1 18 1 18 18 28 18 28 2 17 2 17 2 16 2 16 -134.8252 99.4591 -146.8717 92.4337 -26.493 -176.4071 63.6441 -52.7675 -54.867 -174.8158 68.7726 -35.7018 151.1768 -155.3043 31.5743 -178.6538 2.717 2.333 -176.2961 -177.671 -4.2762 1.3523 174.7471 51.6193 -69.9454 174.5612 169.2149 47.6502 -67.8432 -72.3176 166.1178 50.6243 154.2145 -27.259 -82.8139 95.7127 30.7655 -150.7079 -118.8671 61.5028 -3.8859 176.484 121.4036 -58.2265 -178.9911 1.0531 0.6364 -179.3193 179.307 -1.1837 -0.3222 179.1872 179.6446 -0.4954 -0.3992 179.4608 -0.1411 179.912 -179.6456 0.4075 -0.0535 179.8962 -179.9129 0.0369 -179.7665 0.2836 0.1806 -179.7693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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= 9316 NPrTT= 46766 LenC2= 7732 LenP2D= 24857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.34D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00378 0.00700 0.00775 0.00876 0.01053 0.01196 0.01356 0.01516 0.01788 0.02062 0.02093 0.02100 0.02106 0.02111 0.02117 0.02129 0.02200 0.02738 0.03614 0.04340 0.04835 0.05461 0.06000 0.06990 0.07431 0.08780 0.09143 0.09521 0.11202 0.11981 0.13690 0.15926 0.15957 0.16002 0.16022 0.18930 0.19623 0.21501 0.22675 0.22933 0.23280 0.23671 0.23945 0.24623 0.24855 0.24999 0.25014 0.25744 0.26869 0.28013 0.29274 0.30884 0.31141 0.31941 0.32051 0.32177 0.32239 0.32900 0.33175 0.33339 0.33604 0.33857 0.34193 0.34640 0.34760 0.37030 0.40246 0.40609 0.41891 0.42077 0.42812 0.43919 0.45302 0.45919 0.45990 0.50872 0.93639 0.99987 RFO step: Lambda=-2.56785106D-06. 1 2 3 0.00211275 0.00000305 0.00000000 0.00000469 0.00000421 0.00000421 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 D61 D62 D63 D64 D65 D66 D67 D68 3.42282 3.41906 2.74789 2.85668 2.37525 2.38016 2.79237 2.64924 2.66228 2.69317 1.93822 2.91119 2.08160 2.09620 2.88798 2.09189 2.08204 2.85135 2.08950 2.08471 2.67036 2.68233 2.66625 2.06900 2.66068 2.06977 2.66493 2.67092 2.06699 1.92604 1.96575 1.98791 2.11622 2.23473 2.04627 2.00046 1.89786 1.88100 1.92764 1.93162 1.93882 1.88619 1.96826 1.92341 1.93171 1.87662 1.88510 1.87542 2.11692 2.16955 1.99631 2.17982 2.11904 1.98330 1.85510 1.89920 1.87548 1.96483 1.94349 1.92190 2.11082 2.08402 2.08833 2.09559 2.10817 2.07943 2.09687 2.07872 2.10755 2.06840 2.11788 2.09691 2.09415 2.10863 2.08040 2.11651 2.07219 2.09449 -2.23325 1.55272 -2.67499 1.48805 -0.59260 2.97379 0.87912 -1.17773 -0.86544 -2.96011 1.26623 -0.34925 2.84051 -2.78515 0.40461 3.12331 0.01097 0.04869 -3.06364 -3.03487 0.06043 0.04122 3.13652 0.86748 -1.22972 2.98144 2.93045 0.83324 -1.23879 -1.25738 2.92860 0.85657 2.67952 -0.49234 -1.47977 1.63156 0.53925 -2.63261 -2.02144 1.12558 0.05619 -3.07998 2.22439 -0.91178 -3.12714 0.01642 0.00901 -3.13061 3.13339 -0.01941 -0.00285 3.12754 3.13644 -0.00774 -0.00709 3.13192 -0.00460 3.14115 -3.13480 0.01095 -0.00106 3.13919 -3.13999 0.00025 -3.13699 0.00591 0.00051 -3.13977 0.00032 0.00031 0.00026 0.00019 0.00037 0.00032 0.00013 0.00004 -0.00021 -0.00034 0.00011 -0.00003 0.00000 -0.00001 0.00000 0.00004 0.00001 -0.00027 0.00002 -0.00002 -0.00003 0.00003 -0.00021 0.00004 -0.00010 -0.00002 -0.00016 -0.00022 0.00003 -0.00016 -0.00005 0.00017 -0.00013 0.00007 -0.00008 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00006 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00016 0.00014 0.00002 0.00001 -0.00008 0.00007 0.00004 -0.00002 -0.00003 -0.00003 0.00006 -0.00001 -0.00023 0.00029 -0.00007 0.00002 0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00003 -0.00005 -0.00005 0.00001 0.00003 0.00000 0.00005 -0.00002 0.00000 0.00005 -0.00007 -0.00003 -0.00004 0.00000 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00010 0.00007 -0.00012 0.00005 -0.00005 -0.00006 -0.00004 -0.00005 0.00004 0.00004 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00003 0.00001 0.00011 -0.00008 0.00010 -0.00009 0.00012 -0.00007 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00075 0.00073 0.00123 -0.00067 0.00010 0.00004 0.00037 0.00040 -0.00018 -0.00044 0.00010 0.00006 -0.00004 -0.00001 -0.00009 0.00002 0.00001 0.00001 -0.00002 0.00008 0.00000 -0.00002 -0.00021 -0.00002 -0.00005 0.00000 -0.00044 -0.00021 -0.00001 -0.00071 -0.00073 -0.00060 -0.00058 -0.00010 -0.00017 0.00030 -0.00051 -0.00005 0.00023 0.00006 -0.00003 0.00030 -0.00050 -0.00010 0.00013 0.00015 0.00004 0.00033 -0.00040 0.00010 0.00014 0.00007 -0.00011 0.00004 -0.00024 0.00016 0.00039 -0.00003 -0.00001 -0.00024 -0.00016 0.00012 0.00003 -0.00022 0.00016 0.00007 0.00005 -0.00003 -0.00002 -0.00008 -0.00011 0.00018 -0.00021 0.00015 0.00005 -0.00010 -0.00006 0.00016 -0.00203 0.00056 -0.00357 -0.00349 -0.00351 0.00117 0.00141 0.00096 -0.00165 -0.00141 -0.00187 -0.00018 -0.00126 0.00272 0.00164 -0.00269 0.00177 -0.00341 0.00106 -0.00283 -0.00178 -0.00213 -0.00109 0.00153 0.00175 0.00132 0.00119 0.00141 0.00098 0.00160 0.00181 0.00139 0.00302 -0.00161 0.00268 -0.00195 0.00316 -0.00146 -0.00325 -0.00273 -0.00322 -0.00270 -0.00357 -0.00305 0.00048 0.00061 -0.00004 0.00009 -0.00044 -0.00015 0.00008 0.00037 0.00008 -0.00001 -0.00005 -0.00014 -0.00007 0.00003 -0.00036 -0.00026 -0.00007 -0.00007 0.00002 0.00002 0.00002 0.00002 -0.00008 -0.00008 0.00039 0.00037 -0.00005 0.00093 0.00037 0.00028 0.00026 0.00013 -0.00017 -0.00048 0.00012 -0.00012 -0.00001 -0.00005 0.00001 0.00003 0.00003 -0.00069 0.00010 -0.00012 0.00000 0.00012 -0.00019 0.00012 -0.00010 -0.00008 0.00017 -0.00022 0.00011 0.00002 0.00012 0.00072 -0.00066 0.00048 -0.00038 -0.00007 0.00029 -0.00032 -0.00036 -0.00018 0.00037 0.00017 0.00017 0.00021 -0.00003 -0.00055 0.00018 0.00000 -0.00021 0.00048 -0.00029 -0.00020 0.00000 0.00013 0.00048 -0.00022 -0.00051 -0.00029 0.00050 0.00001 -0.00078 0.00105 -0.00027 0.00038 -0.00004 -0.00034 -0.00010 0.00015 -0.00004 0.00012 0.00007 -0.00019 0.00032 0.00002 -0.00034 0.00003 0.00011 -0.00014 0.00167 0.00171 0.00507 0.00525 0.00565 -0.00094 -0.00071 -0.00052 -0.00037 -0.00014 0.00005 -0.00012 0.00177 -0.00046 0.00143 0.00015 0.00095 -0.00037 0.00043 -0.00010 -0.00192 0.00040 -0.00143 -0.00033 0.00012 0.00001 -0.00064 -0.00020 -0.00031 -0.00030 0.00014 0.00003 0.00114 0.00030 0.00113 0.00029 0.00093 0.00009 0.00075 0.00105 0.00063 0.00093 0.00081 0.00112 0.00026 0.00045 -0.00004 0.00015 -0.00041 -0.00038 -0.00011 -0.00009 0.00016 0.00021 -0.00002 0.00003 0.00009 0.00044 0.00006 0.00041 -0.00043 -0.00019 -0.00048 -0.00024 0.00033 0.00009 -0.00002 -0.00025 0.00113 0.00110 0.00118 0.00025 0.00047 0.00032 0.00063 0.00053 -0.00035 -0.00093 0.00022 -0.00006 -0.00005 -0.00006 -0.00008 0.00005 0.00004 -0.00068 0.00008 -0.00004 0.00000 0.00010 -0.00039 0.00011 -0.00015 -0.00009 -0.00027 -0.00043 0.00010 -0.00069 -0.00058 0.00014 -0.00123 0.00038 -0.00055 0.00023 -0.00022 -0.00037 -0.00014 -0.00011 0.00035 0.00047 -0.00033 0.00011 0.00010 -0.00041 0.00022 0.00033 -0.00060 0.00059 -0.00014 -0.00012 -0.00009 0.00018 0.00025 -0.00006 -0.00012 -0.00031 0.00049 -0.00023 -0.00094 0.00117 -0.00024 0.00016 0.00012 -0.00028 -0.00005 0.00011 -0.00006 0.00004 -0.00004 -0.00001 0.00011 0.00018 -0.00029 -0.00008 0.00005 0.00003 -0.00037 0.00227 0.00150 0.00176 0.00214 0.00024 0.00071 0.00044 -0.00202 -0.00155 -0.00182 -0.00030 0.00051 0.00226 0.00307 -0.00253 0.00272 -0.00377 0.00149 -0.00292 -0.00370 -0.00174 -0.00252 0.00120 0.00186 0.00133 0.00055 0.00121 0.00067 0.00129 0.00195 0.00142 0.00416 -0.00131 0.00381 -0.00166 0.00410 -0.00137 -0.00250 -0.00168 -0.00259 -0.00177 -0.00275 -0.00193 0.00074 0.00106 -0.00008 0.00024 -0.00085 -0.00053 -0.00003 0.00028 0.00025 0.00020 -0.00007 -0.00011 0.00002 0.00047 -0.00030 0.00015 -0.00051 -0.00026 -0.00046 -0.00022 0.00035 0.00011 -0.00010 -0.00033 3.42395 3.42016 2.74907 2.85694 2.37572 2.38049 2.79300 2.64977 2.66193 2.69224 1.93845 2.91113 2.08155 2.09614 2.88791 2.09194 2.08208 2.85067 2.08958 2.08467 2.67036 2.68242 2.66586 2.06911 2.66052 2.06968 2.66466 2.67049 2.06710 1.92536 1.96516 1.98806 2.11498 2.23511 2.04572 2.00069 1.89765 1.88062 1.92750 1.93150 1.93916 1.88666 1.96794 1.92352 1.93181 1.87621 1.88532 1.87575 2.11632 2.17013 1.99617 2.17970 2.11895 1.98348 1.85535 1.89914 1.87535 1.96452 1.94398 1.92167 2.10988 2.08519 2.08810 2.09575 2.10829 2.07915 2.09681 2.07883 2.10749 2.06845 2.11784 2.09690 2.09426 2.10881 2.08011 2.11643 2.07224 2.09451 -2.23362 1.55499 -2.67349 1.48982 -0.59046 2.97403 0.87984 -1.17728 -0.86746 -2.96166 1.26441 -0.34955 2.84102 -2.78289 0.40768 3.12077 0.01370 0.04492 -3.06216 -3.03780 0.05673 0.03948 3.13401 0.86869 -1.22786 2.98276 2.93100 0.83445 -1.23811 -1.25609 2.93055 0.85799 2.68368 -0.49365 -1.47596 1.62990 0.54335 -2.63398 -2.02394 1.12390 0.05360 -3.08175 2.22163 -0.91372 -3.12640 0.01748 0.00894 -3.13037 3.13254 -0.01994 -0.00288 3.12782 3.13668 -0.00754 -0.00716 3.13181 -0.00458 -3.14156 -3.13510 0.01110 -0.00156 3.13893 -3.14046 0.00004 -3.13665 0.00602 0.00041 -3.14011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000374 0.000097 0.009776 0.002114 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.392001e-06 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 3 4 5 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 14 14 15 15 16 17 17 16 18 6 12 10 11 8 11 10 11 25 9 19 20 10 21 22 13 23 24 14 15 16 26 17 27 18 18 28 1.8113 1.8093 1.4541 1.5117 1.2569 1.2595 1.4777 1.4019 1.4088 1.4252 1.0257 1.5405 1.1015 1.1093 1.5283 1.107 1.1018 1.5089 1.1057 1.1032 1.4131 1.4194 1.4109 1.0949 1.408 1.0953 1.4102 1.4134 1.0938 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-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 = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 6 3 3 8 10 10 11 6 6 6 9 9 19 8 8 8 10 10 21 4 4 7 5 5 6 3 3 3 13 13 23 12 12 14 13 13 16 13 13 17 1 1 14 15 15 18 2 2 16 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 8 11 11 11 25 25 9 19 20 19 20 20 10 21 22 21 22 22 7 9 9 6 7 7 13 23 24 23 24 24 14 15 15 16 26 26 17 27 27 14 18 18 18 28 28 16 17 17 110.3542 112.629 113.8991 121.2502 128.0405 117.2425 114.618 108.7396 107.7731 110.4456 110.6736 111.0859 108.0708 112.7733 110.2035 110.679 107.5223 108.0083 107.4536 121.2907 124.3058 114.3804 124.8944 121.4122 113.6349 106.2894 108.8161 107.4571 112.5767 111.3539 110.1168 120.9411 119.4057 119.6525 120.0684 120.7892 119.1423 120.1416 119.1016 120.7537 118.5106 121.3454 120.1438 119.9859 120.8158 119.1979 121.2671 118.7276 120.0053 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 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 12 12 6 6 6 3 3 3 11 11 11 3 3 8 8 11 11 25 25 10 10 25 25 6 6 6 19 19 19 20 20 20 8 8 21 21 22 22 3 3 23 23 24 24 12 12 15 15 12 12 14 14 13 13 26 26 13 13 27 27 1 1 14 14 15 15 28 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 12 12 12 8 8 8 8 8 8 11 11 11 11 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 11 13 23 24 9 19 20 9 19 20 5 7 5 7 4 9 4 9 5 6 5 6 10 21 22 10 21 22 10 21 22 4 7 4 7 4 7 14 15 14 15 14 15 16 26 16 26 17 27 17 27 1 18 1 18 18 28 18 28 2 17 2 17 2 16 2 -127.956 88.9645 -153.2657 85.259 -33.9535 170.3858 50.3701 -67.4787 -49.5859 -169.6016 72.5496 -20.0107 162.749 -159.5776 23.1822 178.9523 0.6287 2.7898 -175.5338 -173.8854 3.4624 2.3618 179.7096 49.7032 -70.4577 170.8238 167.9022 47.7413 -70.9772 -72.0428 167.7963 49.0778 153.5254 -28.2088 -84.7845 93.4813 30.8969 -150.8373 -115.8198 64.4909 3.2195 -176.4699 127.4479 -52.2414 -179.1721 0.9405 0.5164 -179.3709 179.53 -1.112 -0.1634 179.1946 179.7046 -0.4434 -0.4062 179.4458 -0.2636 -180.0252 -179.6108 0.6276 -0.0606 179.8623 -179.9083 0.0146 -179.7363 0.3388 0.0291 -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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 279.03529999999984 AuxInfo=1/0/N:15,17,9,8,14,12,13,18,16,10,11,2,1,7,6,4,5,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:28ClClOO1O1NNCCC3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;;s6;s8;s4s7s9;s5s6s7;s3;s12;s13;s13;s1s14;s15;s2s16s17;s8;s8;s9;s9;s12;s12;s7;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.111413 0.000000 6.017018 6.525202 0.000000 11.352958 11.283049 5.369187 0.000000 7.540118 7.023459 2.717616 4.558921 0.000000 7.360095 7.762255 1.412474 4.093792 2.357628 0.000000 9.364194 9.121487 3.589115 2.269546 2.289476 2.436452 0.000000 8.177410 8.782481 2.322794 3.656825 3.615028 1.498748 2.819023 0.000000 9.627648 10.118467 3.675279 2.418632 4.132906 2.461198 2.488402 1.527382 0.000000 10.171432 10.219307 4.174724 1.209083 3.616309 2.886705 1.425560 2.541360 1.509241 0.000000 7.960143 7.801965 2.342078 3.602452 1.210534 1.456699 1.426270 2.507071 2.924047 2.536896 0.000000 5.205981 6.006341 1.476558 6.425849 3.215832 2.360923 4.541027 3.493839 4.707972 5.226885 3.189352 0.000000 3.990940 4.504208 2.344316 7.487215 3.658122 3.532795 5.435411 4.651553 5.953028 6.312880 4.014568 1.502263 0.000000 2.692891 4.002786 3.427032 8.746268 5.058005 4.709585 6.771413 5.641402 7.031244 7.554351 5.363320 2.516133 1.401754 0.000000 4.504563 3.988876 2.893805 7.439930 3.161821 3.902876 5.246758 5.125311 6.310155 6.348292 3.873062 2.513180 1.404551 2.434153 0.000000 1.715285 2.700365 4.560684 9.801362 5.849516 5.876314 7.744183 6.825534 8.229860 8.636529 6.335921 3.792261 2.412256 1.397019 2.789286 0.000000 4.003787 2.695950 4.182366 8.660752 4.328966 5.258813 6.461152 6.409445 7.626839 7.609431 5.145200 3.799773 2.429457 2.817499 1.395652 2.427736 0.000000 2.701515 1.713855 4.865567 9.765569 5.553453 6.105368 7.613425 7.156277 8.491201 8.662530 6.247514 4.292513 2.790364 2.429294 2.411457 1.399790 1.398535 0.000000 7.934237 8.934897 2.567350 4.556698 4.444299 2.115537 3.868173 1.115525 2.189028 3.497123 3.422564 3.468239 4.707249 5.479630 5.456817 6.744723 6.728826 7.286480 0.000000 8.148681 8.599502 2.550640 3.917098 3.882958 2.176088 3.149553 1.114047 2.195054 2.926716 2.885792 3.946816 4.831749 5.764867 5.171619 6.817821 6.327339 7.062970 1.786587 0.000000 9.876885 10.549773 4.078440 2.890707 4.531199 2.803796 3.029793 2.185193 1.116494 2.136478 3.384029 4.815180 6.200772 7.242621 6.683248 8.519465 8.053235 8.875591 2.465137 3.111981 0.000000 10.328788 10.903985 4.489440 2.632095 5.137045 3.434229 3.368733 2.178443 1.113581 2.150682 3.930862 5.604582 6.817181 7.811574 7.210146 9.001226 8.487069 9.301918 2.586122 2.483633 1.768341 0.000000 5.197949 6.543532 2.072654 6.864872 4.208657 2.845661 5.215266 3.637906 4.869457 5.663098 3.978614 1.103067 2.198720 2.666341 3.460340 4.059086 4.625772 4.857056 3.264560 4.167764 4.845564 5.661461 0.000000 5.900801 6.490150 2.138621 6.198523 2.880046 2.425061 4.265225 3.773855 4.702266 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AuxInfo=1/0/N:15,17,9,8,14,12,13,18,16,10,11,2,1,7,6,4,5,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:28ClClOO1O1NNCCC3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;;s6;s8;s4s7s9;s5s6s7;s3;s12;s13;s13;s1s14;s15;s2s16s17;s8;s8;s9;s9;s12;s12;s7;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.291513 0.000000 6.158473 6.726312 0.000000 11.653655 11.896590 5.534400 0.000000 7.893165 7.498995 2.757932 4.664197 0.000000 7.540163 8.053061 1.454123 4.117026 2.360516 0.000000 9.649349 9.649676 3.654203 2.324662 2.342781 2.366106 0.000000 8.358777 9.137305 2.439556 3.709688 3.668186 1.477660 2.788353 0.000000 9.724396 10.478497 3.768591 2.465909 4.185598 2.453445 2.469384 1.540536 0.000000 10.399918 10.719373 4.284620 1.256926 3.668718 2.861597 1.408820 2.555674 1.528255 0.000000 8.246247 8.257615 2.394075 3.669748 1.259529 1.401916 1.425165 2.509621 2.930343 2.547618 0.000000 5.313252 6.144703 1.511692 6.437926 3.204693 2.434922 4.498652 3.569534 4.677161 5.199248 3.174519 0.000000 4.101569 4.636167 2.416912 7.692309 3.836153 3.666072 5.593206 4.807431 6.041300 6.459413 4.179253 1.508870 0.000000 2.776882 4.123642 3.489828 8.910002 5.245124 4.813744 6.904993 5.757721 7.057663 7.660272 5.511173 2.542847 1.413095 0.000000 4.633298 4.098116 3.000829 7.853936 3.481903 4.111950 5.596501 5.385533 6.564896 6.683627 4.191950 2.528753 1.419425 2.448731 0.000000 1.811278 2.812624 4.651850 10.098619 6.136502 6.024887 8.001013 7.000481 8.343042 8.858067 6.581277 3.835571 2.446509 1.410918 2.822306 0.000000 4.127563 2.780187 4.294209 9.178277 4.719745 5.478004 6.902283 6.693915 7.927401 8.026311 5.522825 3.825238 2.450347 2.825555 1.407969 2.445384 0.000000 2.815480 1.809290 4.977867 10.219570 5.921499 6.303279 8.001588 7.405868 8.725766 9.020087 6.587860 4.335851 2.827118 2.444947 2.443195 1.410221 1.413389 0.000000 7.939337 9.105320 2.595916 4.598326 4.450171 2.095368 3.814655 1.101536 2.187426 3.499020 3.386364 3.492820 4.743759 5.462848 5.575675 6.759018 6.846250 7.362275 0.000000 8.584916 9.174632 2.773436 3.949536 3.974043 2.135200 3.118999 1.109261 2.198475 2.926498 2.913810 4.157999 5.167825 6.099628 5.588936 7.224218 6.794008 7.528564 1.789381 0.000000 9.732239 10.692744 4.071849 2.932194 4.515008 2.795197 2.982300 2.185535 1.106983 2.140016 3.336359 4.647030 6.114853 7.066387 6.773975 8.415510 8.168913 8.901274 2.458757 3.105412 0.000000 10.470212 11.318712 4.608035 2.636526 5.186083 3.413111 3.331245 2.187669 1.101768 2.142559 3.928844 5.609558 6.942888 7.882203 7.497125 9.161815 8.828873 9.584580 2.609131 2.481699 1.780709 0.000000 5.258833 6.663308 2.141503 6.762755 4.154425 2.890424 5.081245 3.685669 4.744653 5.535678 3.899807 1.105713 2.186399 2.667511 3.465565 4.074366 4.634532 4.876558 3.289406 4.391496 4.547012 5.591227 0.000000 6.042299 6.611132 2.121978 6.066225 2.694416 2.470023 4.073522 3.795811 4.602699 4.888755 2.813526 1.103180 2.169312 3.315623 2.797818 4.507398 4.142182 4.838198 3.912816 4.511906 4.455202 5.637563 1.810710 0.000000 10.257165 9.977757 4.444662 2.536796 2.513259 3.277742 1.025663 3.802120 3.405300 2.087978 2.073861 5.200812 6.169246 7.536953 5.971626 8.547363 7.204641 8.404891 4.837608 4.035264 3.864005 4.178499 5.881766 4.656527 0.000000 2.879638 4.979148 3.759755 9.059823 5.830507 4.995984 7.225283 5.751043 7.018516 7.809353 5.898209 2.772038 2.186206 1.094870 3.447660 2.166558 3.920295 3.430523 5.259727 6.176990 6.924065 7.778326 2.435069 3.609002 7.952163 0.000000 5.728311 4.961705 2.879213 7.081756 2.540925 3.680910 4.775387 5.035518 6.074831 5.973153 3.432132 2.716673 2.174085 3.435585 1.095276 3.917476 2.181540 3.441179 5.433349 5.216871 6.348287 7.035722 3.796819 2.684972 5.033968 4.347511 0.000000 4.983928 2.886589 5.025441 9.523443 4.969351 6.090589 7.220572 7.333376 8.508664 8.436799 5.917280 4.708085 3.447233 3.919266 2.180976 3.430650 1.093807 2.168506 7.609282 7.353598 8.817437 9.412572 5.604199 4.892981 7.384926 5.013925 2.528392 0.000000 1.0487957 0.1139609 0.1049264 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= 201 201 201 201 201 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 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= 9316 NPrTT= 46766 LenC2= 7631 LenP2D= 24442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.25D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 199 200 200 200 200 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1678.90630321074 -1678.65437235437 0.251930856368 -1679.17532078266 -0.520948428289 -1679.26110782457 -0.085787041906 -1679.28605448890 -0.024946664328 -1679.29555018070 -0.009495691807 -1679.29647356429 -0.000923383584 -1679.29651024663 -0.000036682342 -1679.29651949978 -0.000009253153 -1679.29662079923 -0.000101299444 -1679.29661983152 0.000000967709 -1679.29662125220 -0.000001420682 -1679.29662124668 0.000000005519 -1679.29662130454 -0.000000057856 -1679.29662130641 -0.000000001872 -1679.29662130658 -0.000000000170 -1679.29662130666 -0.000000000078 -1679.29662130663 0.000000000022 -1679.29662131 18 1.674265596468e+03 -6.920523797686e+03 2.086927969407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.66846004e-01 9.95366212e-01 5.21890604e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.038745723 0.029429225 0.005488561 -0.040621648 -0.020318846 -0.018448165 -0.021790776 0.000023566 -0.003496189 0.069842978 -0.016228194 -0.015910809 -0.046659676 -0.045830883 0.002184445 0.039970096 -0.007362773 -0.019460381 -0.007696043 0.017993670 0.002930564 -0.000476905 0.007791671 0.006668802 0.005930225 0.015913826 0.005925596 -0.054847714 0.000373043 0.009819759 0.049538721 0.039432065 0.004915209 -0.007956853 0.002717186 0.001353158 0.000699091 0.008189378 0.010856492 0.003632883 0.000096421 0.001382990 0.011080937 -0.010822710 -0.001829697 0.023588445 -0.013119566 -0.001384812 0.004101543 -0.004484868 -0.001746222 0.024437357 0.007858792 0.009141023 0.002455506 -0.007584165 -0.001904053 -0.001283320 -0.004514565 0.003124908 -0.002669555 -0.003055666 -0.004109738 -0.002922044 -0.006697508 0.001216151 -0.005375915 0.000162102 0.004871813 0.002275450 0.000688753 -0.003851187 -0.001817803 0.005745896 0.000934946 -0.000288241 0.002534144 0.001194408 -0.003228265 0.002453423 0.000877766 -0.001172749 -0.001383416 -0.000745339 0.069842978 0.018030907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1679.32217257993 -1679.32231038934 -0.000137809404 -1679.32230939065 0.000000998680 -1679.32231165069 -0.000002260037 -1679.32231184243 -0.000000191741 -1679.32231193207 -0.000000089638 -1679.32231193705 -0.000000004975 -1679.32231193716 -0.000000000115 -1679.32231193717 -0.000000000006 -1679.32231193721 -0.000000000041 -1679.32231194 10 1.673293865610e+03 -6.852492487608e+03 2.053364028818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.716407 -100.715797 -18.829660 -18.772116 -18.768391 -14.096864 -14.068142 -10.059714 -10.041382 -9.986981 -9.986676 -9.975814 -9.972588 -9.946627 -9.941539 -9.938960 -9.934769 -9.925621 -9.195354 -9.194733 -7.021461 -7.020828 -7.007308 -7.006749 -7.006718 -7.006055 -1.026055 -0.987678 -0.971540 -0.886947 -0.841499 -0.828966 -0.786692 -0.777924 -0.739452 -0.707273 -0.688120 -0.650931 -0.635389 -0.603339 -0.577444 -0.547700 -0.538926 -0.511803 -0.487570 -0.477238 -0.464623 -0.460337 -0.431739 -0.430173 -0.417523 -0.411165 -0.403442 -0.399626 -0.398226 -0.388237 -0.378730 -0.376955 -0.371447 -0.355660 -0.340006 -0.336973 -0.336126 -0.306461 -0.301684 -0.288705 -0.270129 -0.268052 -0.262240 -0.255163 -0.243953 -0.234335 -0.230506 -0.226128 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2.19464 1.42510 -0.41759 -0.12781 -0.36700 0.49700 0.71857 0.98028 -0.33925 0.27262 0.14979 -0.48319 0.97973 -0.97846 -0.04111 0.34148 -0.74793 0.28600 0.78717 0.57860 -0.04600 -0.17852 0.13468 -0.37023 -0.22735 0.21347 0.09040 0.72056 0.40305 0.48321 -0.88187 -2.19829 1.20780 0.56876 0.16770 0.03446 -0.26000 0.09433 0.14074 -0.42484 -0.65706 -1.70518 1.98903 2.11287 1.15898 0.45652 2.17123 -1.16218 -0.17780 0.30709 0.08451 -0.03065 -0.00435 0.00070 0.04667 -0.06500 -0.08463 -0.21978 0.15896 -0.04796 -0.00132 -0.00577 0.02190 -0.00320 -0.14908 -0.07042 0.02178 -0.03061 0.01586 0.09725 -0.00432 -0.01399 -0.00438 0.00005 0.01382 -0.04668 0.03077 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97480 1.00996 1.09239 0.92275 1.79048 1.79473 1.80213 0.22813 0.22795 0.22767 0.76878 0.82152 0.91220 0.71600 0.80021 0.95756 0.74384 1.22401 0.97479 1.01001 1.09269 0.92129 1.78563 1.80103 1.80066 0.22853 0.22736 0.22778 0.70679 0.90278 0.89363 0.62524 0.90867 0.92949 1.13265 0.85900 0.96899 0.95886 0.84014 1.38683 1.09570 0.16316 0.46461 0.34925 1.13255 0.85915 0.97841 0.85281 1.05475 1.31023 1.00517 0.22628 0.43060 0.36340 1.13251 0.85918 0.97293 0.85798 1.19762 1.12537 1.05810 0.36073 0.30225 0.39155 1.15940 0.83084 0.84547 0.70544 0.80843 0.96413 1.21734 0.06855 0.06895 0.40831 1.15921 0.83105 0.83243 0.72044 0.95979 1.00028 1.15437 0.06350 0.20417 0.47419 1.17431 0.81427 0.73599 0.62996 0.84239 0.85730 0.93957 0.05837 0.12963 0.19761 1.17422 0.81422 0.72749 0.64069 0.88229 0.88052 0.93612 0.06723 0.13914 0.20651 1.17460 0.81416 0.79668 0.24641 0.85156 0.89174 0.72071 0.04357 0.14368 0.15962 1.17446 0.81441 0.79700 0.12929 0.84784 0.86765 0.78641 0.07047 0.08742 0.15677 1.17443 0.81401 0.74757 0.69896 0.84634 0.97484 0.76691 0.07386 0.23758 0.09296 1.17437 0.81402 0.75787 0.38036 0.89286 0.89331 0.80958 -0.16766 -0.19152 0.13126 1.17438 0.81400 0.75219 0.54516 0.89538 0.91818 0.80450 0.06536 0.23064 0.23448 1.17439 0.81401 0.75586 0.57351 0.94030 0.89443 0.77501 0.13401 0.11015 0.17802 1.17445 0.81394 0.74222 0.66292 0.84000 0.85107 0.85740 0.01641 -0.07830 0.17232 1.17439 0.81407 0.75530 0.51494 0.89866 0.91232 0.80366 -0.06280 0.16616 0.22095 1.17447 0.81395 0.74428 0.67000 0.80305 0.89963 0.84068 0.00253 -0.02912 0.17661 0.51172 0.23790 0.51091 0.24107 0.50515 0.23336 0.50531 0.23856 0.51586 0.26698 0.51063 0.24639 0.48087 0.15815 0.51085 0.22720 0.50655 0.19291 0.51009 0.22884 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 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.015093 -0.004227 -0.219201 -0.213343 -0.258243 -0.076860 -0.399431 -0.379406 -0.468413 0.157265 0.268277 -0.427476 0.505542 -0.434289 -0.349682 -0.052419 -0.197648 -0.096071 0.250390 0.248021 0.261493 0.256131 0.217160 0.242977 0.360988 0.261946 0.300541 0.261072 0.00000 7.94854892e-01 1.07745917e+00 4.62428534e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0203 2.7386 1.1754 3.6005 -153.1481 -110.8588 -115.8218 9.7788 0.1747 3.0860 -26.5386 15.7508 10.7878 9.7788 0.1747 3.0860 170.8709 14.4174 -9.6388 101.6421 25.5871 -0.8644 93.5283 5.7772 -6.0445 -7.2963 -12894.2763 -1049.3347 -323.1011 112.8109 127.7744 -42.1453 -96.0436 59.0401 -121.0135 -1850.5508 -1847.5813 -228.0857 -31.3328 17.4557 -14.3573 0 -1679.3223119 5.103E-9 1.957E-4 -19.7307644,11.7103134,8.0204509,7.2703304,0.1299173,2.2943999 C01 [X(C11H10Cl2N2O3)] 0.7948549 1.0774592 0.4624285 @ -0.000252780 0.000191461 0.000037065 -0.000288698 -0.000083035 -0.000076970 -0.000149136 0.000184029 -0.000249610 0.000342747 -0.000244271 0.000233836 -0.000167648 -0.000273329 -0.000023716 -0.000024762 -0.000218672 0.000200045 -0.000254364 0.000204907 0.000255093 0.000155508 0.000081227 -0.000172979 -0.000050840 0.000028296 0.000219168 -0.000496285 0.000157256 -0.000656613 0.000657052 0.000270653 -0.000055888 -0.000414664 -0.000070575 0.000198712 0.000370077 -0.000039923 -0.000022002 -0.000106143 -0.000115848 -0.000021636 -0.000184020 -0.000051240 -0.000059712 0.000405318 -0.000243578 -0.000042871 -0.000030117 0.000214998 0.000070495 0.000481251 0.000088460 0.000110665 -0.000003478 -0.000020330 0.000045994 -0.000003796 -0.000050196 0.000012953 -0.000008609 -0.000019799 0.000043905 0.000004678 -0.000009550 -0.000029622 -0.000002203 0.000025017 -0.000013178 0.000034154 0.000053101 0.000000524 0.000079937 -0.000088209 0.000005813 -0.000024134 0.000046283 -0.000001810 -0.000024041 0.000010518 -0.000002680 -0.000045005 -0.000027652 -0.000004980 279.03529999999984 AuxInfo=1/0/N:15,17,9,8,14,12,13,18,16,10,11,2,1,7,6,4,5,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:28ClClOO1O1NNCCC3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;;s6;s8;s4s7s9;s5s6s7;s3;s12;s13;s13;s1s14;s15;s2s16s17;s8;s8;s9;s9;s12;s12;s7;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000207569 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H10Cl2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.03529999999984 0 1 AuxInfo=1/0/N:15,17,9,8,14,12,13,18,16,10,11,2,1,7,6,4,5,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:28ClClOO1O1NNCCC3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;;s6;s8;s4s7s9;s5s6s7;s3;s12;s13;s13;s1s14;s15;s2s16s17;s8;s8;s9;s9;s12;s12;s7;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25350.inp" -scrdir="/scratch/" chk=000207569-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000207569 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000705 0.000206 0.034663 0.011568 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.404370e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1446.5123137740 216 496 216 74 74 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 0 279.03529999999984 AuxInfo=1/0/N:15,17,9,8,14,12,13,18,16,10,11,2,1,7,6,4,5,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:28ClClOO1O1NNCCC3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;;s6;s8;s4s7s9;s5s6s7;s3;s12;s13;s13;s1s14;s15;s2s16s17;s8;s8;s9;s9;s12;s12;s7;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.291513 0.000000 6.158472 6.726311 0.000000 11.653655 11.896589 5.534400 0.000000 7.893165 7.498994 2.757931 4.664197 0.000000 7.540163 8.053061 1.454123 4.117025 2.360515 0.000000 9.649349 9.649675 3.654203 2.324662 2.342781 2.366106 0.000000 8.358777 9.137304 2.439556 3.709688 3.668185 1.477660 2.788353 0.000000 9.724396 10.478497 3.768591 2.465909 4.185598 2.453444 2.469384 1.540535 0.000000 10.399919 10.719373 4.284621 1.256925 3.668718 2.861597 1.408821 2.555674 1.528255 0.000000 8.246246 8.257614 2.394074 3.669749 1.259528 1.401916 1.425165 2.509620 2.930343 2.547619 0.000000 5.313252 6.144702 1.511692 6.437926 3.204693 2.434923 4.498652 3.569535 4.677161 5.199248 3.174519 0.000000 4.101569 4.636167 2.416912 7.692309 3.836152 3.666072 5.593205 4.807431 6.041299 6.459413 4.179252 1.508870 0.000000 2.776881 4.123642 3.489828 8.910002 5.245124 4.813745 6.904993 5.757721 7.057664 7.660273 5.511174 2.542848 1.413096 0.000000 4.633299 4.098116 3.000828 7.853935 3.481902 4.111949 5.596501 5.385533 6.564895 6.683627 4.191950 2.528753 1.419425 2.448732 0.000000 1.811279 2.812624 4.651849 10.098618 6.136502 6.024888 8.001013 7.000481 8.343042 8.858068 6.581276 3.835571 2.446510 1.410918 2.822306 0.000000 4.127563 2.780187 4.294209 9.178277 4.719745 5.478005 6.902284 6.693915 7.927401 8.026312 5.522825 3.825239 2.450347 2.825556 1.407970 2.445384 0.000000 2.815480 1.809290 4.977867 10.219570 5.921499 6.303279 8.001588 7.405867 8.725766 9.020087 6.587859 4.335850 2.827118 2.444947 2.443196 1.410221 1.413389 0.000000 7.939337 9.105320 2.595917 4.598326 4.450171 2.095367 3.814654 1.101536 2.187425 3.499020 3.386364 3.492820 4.743759 5.462848 5.575675 6.759018 6.846250 7.362275 0.000000 8.584916 9.174632 2.773437 3.949536 3.974042 2.135200 3.118999 1.109261 2.198475 2.926498 2.913810 4.157999 5.167825 6.099628 5.588936 7.224218 6.794009 7.528564 1.789381 0.000000 9.732239 10.692743 4.071849 2.932194 4.515008 2.795197 2.982299 2.185534 1.106983 2.140016 3.336358 4.647029 6.114852 7.066387 6.773974 8.415510 8.168913 8.901273 2.458757 3.105412 0.000000 10.470212 11.318711 4.608036 2.636526 5.186082 3.413111 3.331245 2.187669 1.101768 2.142559 3.928845 5.609558 6.942887 7.882203 7.497125 9.161814 8.828874 9.584580 2.609131 2.481699 1.780709 0.000000 5.258833 6.663307 2.141503 6.762755 4.154425 2.890424 5.081245 3.685669 4.744653 5.535679 3.899807 1.105713 2.186399 2.667511 3.465564 4.074365 4.634532 4.876558 3.289406 4.391496 4.547012 5.591227 0.000000 6.042299 6.611131 2.121978 6.066225 2.694416 2.470023 4.073522 3.795811 4.602700 4.888755 2.813526 1.103179 2.169311 3.315623 2.797818 4.507398 4.142182 4.838197 3.912815 4.511906 4.455202 5.637563 1.810710 0.000000 10.257165 9.977756 4.444661 2.536797 2.513259 3.277742 1.025663 3.802120 3.405300 2.087979 2.073861 5.200812 6.169245 7.536954 5.971625 8.547363 7.204641 8.404890 4.837608 4.035264 3.864005 4.178500 5.881766 4.656527 0.000000 2.879638 4.979148 3.759755 9.059823 5.830507 4.995984 7.225283 5.751044 7.018516 7.809353 5.898209 2.772038 2.186206 1.094869 3.447661 2.166558 3.920295 3.430522 5.259727 6.176990 6.924065 7.778326 2.435069 3.609001 7.952163 0.000000 5.728311 4.961705 2.879212 7.081756 2.540926 3.680910 4.775388 5.035518 6.074832 5.973154 3.432132 2.716672 2.174084 3.435585 1.095275 3.917476 2.181540 3.441179 5.433348 5.216871 6.348287 7.035722 3.796819 2.684971 5.033968 4.347511 0.000000 4.983929 2.886589 5.025441 9.523443 4.969351 6.090589 7.220572 7.333376 8.508664 8.436800 5.917280 4.708086 3.447234 3.919267 2.180976 3.430650 1.093807 2.168507 7.609282 7.353598 8.817436 9.412573 5.604199 4.892982 7.384925 5.013925 2.528392 0.000000 C11H10Cl2N2O3 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 0 279.03529999999984 AuxInfo=1/0/N:15,17,9,8,14,12,13,18,16,10,11,2,1,7,6,4,5,3/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:28ClClOO1O1NNCCC3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;;s6;s8;s4s7s9;s5s6s7;s3;s12;s13;s13;s1s14;s15;s2s16s17;s8;s8;s9;s9;s12;s12;s7;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0487958 0.1139609 0.1049264 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= 9316 NPrTT= 46766 LenC2= 7631 LenP2D= 24442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.25D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 199 200 200 200 200 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1678.94109527834 -1678.53990062183 0.401194656516 -1679.15608923128 -0.616188609452 -1679.29351065899 -0.137421427706 -1679.31370083046 -0.020190171479 -1679.32123515736 -0.007534326891 -1679.32211904013 -0.000883882772 -1679.32220315072 -0.000084110594 -1679.32221042900 -0.000007278280 -1679.32231101646 -0.000100587458 -1679.32230820025 0.000002816208 -1679.32231154096 -0.000003340710 -1679.32231153952 0.000000001437 -1679.32231158474 -0.000000045215 -1679.32231158690 -0.000000002163 -1679.32231158730 -0.000000000396 -1679.32231158728 0.000000000014 -1679.32231158731 -0.000000000030 -1679.32231159 18 1.673293976172e+03 -6.852493061312e+03 2.053364459779e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 939524096 MDV= 664727813 LenX= 664727813 LenY= 664680716 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752389. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.21D-14 1.15D-09 XBig12= 4.36D+02 7.65D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.21D-14 1.15D-09 XBig12= 1.60D+02 2.25D+00. 84 vectors produced by pass 2 Test12= 1.21D-14 1.15D-09 XBig12= 6.84D-01 1.44D-01. 84 vectors produced by pass 3 Test12= 1.21D-14 1.15D-09 XBig12= 1.74D-03 5.35D-03. 76 vectors produced by pass 4 Test12= 1.21D-14 1.15D-09 XBig12= 3.10D-07 4.91D-05. 14 vectors produced by pass 5 Test12= 1.21D-14 1.15D-09 XBig12= 2.89D-11 6.04D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.15D-09 XBig12= 4.94D-15 8.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 429 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.159 -2.559 155.474 6.323 -1.876 81.552 429.994 -7.000 312.444 15.037 -4.386 132.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1670.400S 2017-11-13T14:00:18.000+01:00 -100.71640 -100.71578 -18.82966 -18.77211 -18.76840 -14.09687 -14.06813 -10.05972 -10.04137 -9.98698 -9.98667 -9.97582 -9.97259 -9.94662 -9.94154 -9.93896 -9.93477 -9.92562 -9.19535 -9.19472 -7.02146 -7.02082 -7.00730 -7.00674 -7.00671 -7.00604 -1.02606 -0.98767 -0.97154 -0.88694 -0.84150 -0.82897 -0.78669 -0.77792 -0.73945 -0.70727 -0.68812 -0.65093 -0.63539 -0.60334 -0.57744 -0.54770 -0.53892 -0.51180 -0.48757 -0.47724 -0.46462 -0.46033 -0.43174 -0.43017 -0.41752 -0.41116 -0.40344 -0.39962 -0.39822 -0.38824 -0.37873 -0.37695 -0.37145 -0.35566 -0.34001 -0.33697 -0.33612 -0.30646 -0.30168 -0.28870 -0.27012 -0.26805 -0.26224 -0.25517 -0.24395 -0.23433 -0.23051 -0.22613 -0.08157 -0.07385 -0.06276 -0.05006 -0.02835 -0.00171 0.00984 0.04491 0.06260 0.06571 0.07621 0.08041 0.09020 0.10149 0.10858 0.11973 0.13141 0.13675 0.14283 0.14730 0.14928 0.15772 0.16096 0.18036 0.18636 0.20255 0.21190 0.23039 0.23613 0.23976 0.24351 0.25211 0.25901 0.26774 0.27901 0.29438 0.30561 0.31439 0.31567 0.32562 0.33101 0.33192 0.33697 0.34376 0.34780 0.35904 0.36104 0.37084 0.37476 0.38223 0.38424 0.39241 0.39647 0.41143 0.43296 0.43486 0.45322 0.45863 0.47513 0.47896 0.49498 0.50271 0.51609 0.53205 0.55074 0.58931 0.59562 0.61095 0.62593 0.63758 0.64899 0.66082 0.66882 0.68347 0.70285 0.71000 0.72115 0.72634 0.73410 0.74726 0.75874 0.76773 0.77942 0.81285 0.83020 0.83793 0.85227 0.87235 0.88071 0.88545 0.90049 0.90845 0.92492 0.94180 0.94444 0.98587 1.00271 1.01248 1.04897 1.05815 1.06755 1.10437 1.10982 1.12834 1.14198 1.17211 1.25416 1.26910 1.28434 1.32672 1.38673 1.42846 1.43951 1.61952 1.67448 1.71283 5.84571 5.84861 5.88249 5.88770 5.91074 5.94730 8.73315 8.89629 22.25291 22.32270 22.39558 22.49133 22.51085 22.54909 22.58249 22.60101 22.62851 22.67345 22.76219 31.41661 31.44780 41.47154 41.52167 41.53003 217.62786 217.80922 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 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.015050 -0.004211 -0.219160 -0.213321 -0.258249 -0.076962 -0.399387 -0.379532 -0.468311 0.157196 0.268390 -0.427449 0.505540 -0.434146 -0.349795 -0.052505 -0.197616 -0.096122 0.250434 0.248042 0.261465 0.256116 0.217135 0.242976 0.360968 0.261910 0.300582 0.261061 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 Cl Cl O O O N N C C C C C C C C C C C -0.015050 -0.004211 -0.219160 -0.213321 -0.258249 -0.076962 -0.038419 0.118943 0.049271 0.157196 0.268390 0.032662 0.505540 -0.172236 -0.049213 -0.052505 0.063446 -0.096122 0.00000 -7.98212337e-01 1.15947648e+00 -1.58343418e-01 2.62159087e+02 -2.55870080e+00 1.55474346e+02 6.32263970e+00 -1.87573362e+00 8.15518459e+01 -9.8379 -2.1492 -0.0026 -0.0023 -0.0013 2.3138 19.1882 23.3068 32.1377 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 19.1122 23.1945 32.1067 65.0954 83.1007 116.8438 131.1041 163.1187 177.6904 191.7084 203.8328 224.9792 285.5933 308.1866 347.0445 362.5613 385.5483 414.4124 434.7806 442.5823 451.1218 489.8922 526.2423 568.1668 575.2818 641.1919 670.3285 673.9988 685.1476 698.8907 740.4806 756.4516 807.0023 833.0723 859.0550 870.1663 900.0417 924.8627 974.0412 992.5308 998.5453 1006.7248 1035.3524 1073.4053 1117.7899 1148.6128 1149.9622 1178.5919 1197.9154 1208.6792 1221.4839 1258.6496 1276.1840 1310.6210 1330.9818 1341.4859 1367.4917 1374.1145 1382.8568 1389.9355 1439.1833 1461.7525 1469.1003 1493.8916 1572.0089 1598.6172 1640.4203 1653.0401 2978.4378 3004.2720 3010.2684 3079.1674 3087.2540 3100.0079 3150.2067 3153.6065 3172.7527 3517.9457 7.3865 7.7712 8.5298 8.1668 6.1427 5.2638 6.2497 7.3474 9.8462 8.9497 2.8258 3.2562 6.0715 8.0743 7.8295 8.3633 5.9416 6.5955 4.6290 3.3089 3.8274 7.6219 3.6002 4.8178 3.9566 6.0978 5.4715 3.2240 6.4733 4.3442 3.9610 1.7293 2.3978 1.4697 2.7459 2.4501 2.9870 2.6356 1.4038 1.8803 2.0294 4.0752 3.1466 2.5174 2.1333 1.9347 2.2392 1.1227 2.3002 1.3483 1.8945 1.6410 1.8402 1.9138 2.2286 1.3753 1.7459 7.9797 1.8610 2.4636 1.0867 2.8564 1.1045 1.0931 7.9528 6.3601 10.0469 5.7478 1.0691 1.0588 1.0649 1.1070 1.0952 1.0971 1.0909 1.0925 1.0966 1.0768 0.0016 0.0025 0.0052 0.0204 0.0250 0.0423 0.0633 0.1152 0.1832 0.1938 0.0692 0.0971 0.2918 0.4518 0.5556 0.6477 0.5204 0.6674 0.5156 0.3819 0.4589 1.0777 0.5874 0.9163 0.7715 1.4771 1.4486 0.8629 1.7904 1.2502 1.2796 0.5830 0.9201 0.6009 1.1939 1.0930 1.4257 1.3283 0.7847 1.0913 1.1922 2.4334 1.9873 1.7090 1.5704 1.5039 1.7446 0.9188 1.9448 1.1605 1.6654 1.5317 1.7658 1.9369 2.3261 1.4582 1.9236 8.8773 2.0968 2.8042 1.3262 3.5959 1.4045 1.4373 11.5792 9.5764 15.9291 9.2537 5.5881 5.6302 5.6857 6.1839 6.1504 6.2121 6.3786 6.4014 6.5040 7.8518 2.1993 2.2435 0.8704 1.2238 2.8514 2.0485 0.4786 4.6397 0.3055 0.4421 4.2623 3.8127 8.4785 6.5215 8.8342 18.4834 3.9935 25.3889 11.1902 7.5523 5.1573 4.7752 6.2534 2.5887 6.8850 17.8733 2.1700 10.3827 23.0875 0.7201 40.6966 107.1453 22.7178 58.6253 21.3744 49.9232 26.6526 1.1029 1.0640 8.7935 16.0373 24.8665 8.3994 3.3906 39.3853 2.5336 3.1923 8.8229 311.5421 42.7843 14.5825 13.8841 121.1418 71.9323 70.1167 35.2617 0.8542 5.8018 91.9531 41.8529 15.0784 68.2991 5.7220 23.0309 11.0310 4.1178 188.2479 527.5971 39.9624 34.2223 9.8394 10.0981 12.5206 6.7733 5.0479 1.4736 2.9912 54.8945 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.06 0.07 -0.02 0.09 0.11 0.09 0.03 -0.19 -0.04 -0.06 0.21 0.05 -0.17 -0.05 -0.20 0.00 -0.07 -0.01 -0.11 0.08 -0.07 0.10 -0.08 0.11 0.07 0.07 0.15 -0.03 0.13 0.04 -0.09 -0.02 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