Gaussian 09 GINC-KIMIK2024 CBGUSER 000033689 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 269.06189999999987 0 1 AuxInfo=1/0/N:18,13,8,10,11,16,17,14,15,6,7,9,5,12,1,2,4,3/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:4.3,5.3,6.3,7.3,13.3,14.3/rA:39ClClONC3CCCCC3C3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s3s8;s5;s5;s3;s8;s1s6;s2s7;s10s12;s11s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10844.inp" -scrdir="/scratch/" chk=000033689.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033689 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 35 35 16 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 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 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 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 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 R39 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 18 14 15 9 12 5 6 7 10 11 14 19 20 15 21 22 9 13 23 24 25 26 16 27 17 28 16 17 18 29 30 31 32 33 34 35 36 37 38 39 1.7814 1.7814 1.421 1.3707 1.4104 1.4494 1.4494 1.3948 1.3949 1.5206 1.0989 1.0968 1.5205 1.0988 1.0969 1.5221 1.526 1.0974 1.0973 1.0979 1.0962 1.3949 1.0843 1.3948 1.0842 1.3899 1.3901 1.5203 1.0962 1.0962 1.0951 1.0929 1.095 1.0928 1.0858 1.0862 1.0947 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 9 5 5 6 4 4 10 4 4 4 14 14 19 4 4 4 15 15 21 9 9 9 13 13 23 3 3 3 8 8 25 5 5 16 5 5 17 3 3 16 8 8 8 18 18 29 1 1 1 6 6 31 2 2 2 7 7 33 10 10 12 11 11 12 13 13 13 37 37 38 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 6 7 7 10 11 11 14 19 20 19 20 20 15 21 22 21 22 22 13 23 24 23 24 24 8 25 26 25 26 26 16 27 27 17 28 28 16 17 17 18 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 12 35 35 12 36 36 37 38 39 38 39 39 116.8197 120.4177 120.4208 119.1584 119.9789 120.0177 120.0034 111.023 109.2544 111.9831 108.3032 112.1937 103.7406 111.0239 109.2975 111.932 108.2951 112.174 103.7815 111.6726 109.4459 109.227 110.2543 110.2376 105.8295 108.8529 111.8755 109.0154 107.5318 110.1763 109.375 119.9916 123.6632 116.3452 119.9964 123.6802 116.3231 119.6623 119.6479 120.6898 111.4995 109.8815 109.8908 109.0414 109.2035 107.2211 111.4224 107.2795 107.037 110.6376 112.8352 107.3581 111.4266 107.2544 107.032 110.5916 112.9429 107.3158 119.662 117.7167 122.5963 119.6567 119.8351 120.5082 111.0095 110.9882 110.2713 108.3113 108.0667 108.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 D90 12 12 12 9 9 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 11 11 4 4 10 10 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 13 13 13 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 5 5 27 27 5 5 28 28 3 3 17 17 3 3 16 16 8 8 8 29 29 29 30 30 30 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 12 12 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 8 25 26 16 17 10 11 10 11 14 19 20 14 19 20 15 21 22 15 21 22 16 27 16 27 17 28 17 28 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 3 25 26 3 25 26 3 25 26 18 29 30 18 29 30 18 29 30 12 35 12 35 12 36 12 36 10 35 10 35 11 36 11 36 37 38 39 37 38 39 37 38 39 -149.1861 -30.4937 90.6036 -30.0049 150.0059 179.3555 -0.6309 0.0008 -179.9856 -80.2264 160.3923 46.0407 99.1364 -20.2449 -134.5965 -80.2246 160.376 45.9776 100.4126 -18.9868 -133.3851 -179.9795 0.1403 0.0068 -179.8733 179.9794 -0.2052 -0.007 179.8084 179.6388 -61.1044 59.1939 -60.4121 58.8447 179.1431 53.4885 172.7452 -66.9564 179.6383 -61.164 59.121 -60.3641 58.8336 179.1186 53.5703 172.768 -66.947 -179.3512 59.2654 -59.8611 58.2804 -63.1029 177.7706 -57.1554 -178.5388 62.3347 178.2341 57.2153 -60.5363 -59.8621 179.1191 61.3674 56.6206 -64.3982 177.8501 -0.0045 -178.2354 179.8842 1.6532 0.0048 179.971 -179.8238 0.1424 -179.9868 -1.8458 0.0023 178.1434 179.9867 0.0207 -0.0025 -179.9684 -60.3346 60.1831 179.9303 61.1732 -178.3092 -58.5619 178.0366 -61.4458 58.3015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 234 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 39 39 39 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= 12561 NPrTT= 61165 LenC2= 10207 LenP2D= 31558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.14D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00347 0.00470 0.00495 0.00499 0.00509 0.01075 0.01138 0.01180 0.01850 0.02010 0.02069 0.02153 0.02171 0.02182 0.02195 0.02197 0.02243 0.02250 0.02571 0.03625 0.03653 0.04322 0.04502 0.04833 0.04908 0.04928 0.05480 0.05510 0.05562 0.05622 0.05645 0.05662 0.05814 0.05827 0.05866 0.08296 0.08347 0.09229 0.09351 0.11184 0.12129 0.12191 0.12719 0.12928 0.13688 0.15026 0.15924 0.15999 0.16000 0.16001 0.16003 0.16016 0.16029 0.16092 0.16139 0.16343 0.18471 0.21784 0.21918 0.21965 0.22020 0.22239 0.22279 0.22411 0.22926 0.23033 0.24282 0.24983 0.25132 0.25647 0.27639 0.29633 0.30034 0.30277 0.30316 0.30531 0.31635 0.33815 0.33869 0.33945 0.33956 0.33985 0.34041 0.34098 0.34116 0.34217 0.34233 0.34257 0.34277 0.34294 0.34311 0.34505 0.34630 0.34985 0.35283 0.35302 0.35418 0.36348 0.37801 0.38584 0.41037 0.41537 0.43352 0.43811 0.44873 0.46958 0.47289 0.49800 0.52512 0.54433 RFO step: Lambda=-2.94734760D-08. 1 2 3 0.00148914 0.00000221 0.00000000 0.00000176 0.00000004 0.00000004 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 R39 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 A64 A65 A66 A67 A68 A69 A70 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 D83 D84 D85 D86 D87 D88 D89 D90 3.57916 3.57972 2.78331 2.65934 2.68638 2.77835 2.77800 2.69084 2.70168 2.91272 2.08737 2.08746 2.91253 2.08726 2.08790 2.89181 2.92242 2.09176 2.09187 2.10001 2.10002 2.66921 2.06768 2.65460 2.06725 2.67282 2.67404 2.91753 2.09609 2.09639 2.07908 2.07741 2.07901 2.07729 2.06733 2.06826 2.09025 2.09019 2.08852 2.05097 2.11774 2.11495 2.05049 2.12155 2.11644 2.04520 1.93523 1.90861 1.93968 1.90207 1.91780 1.85853 1.93331 1.90949 1.93825 1.90305 1.91839 1.85961 1.95760 1.90035 1.90096 1.91846 1.91887 1.86515 1.87102 1.91380 1.91441 1.93536 1.93579 1.89345 2.12210 2.10841 2.05266 2.11641 2.11006 2.05671 2.18573 2.02287 2.07458 1.96115 1.91142 1.91140 1.91037 1.90946 1.85714 1.90993 1.84618 1.84839 1.95919 1.96374 1.92917 1.91129 1.84625 1.84778 1.95900 1.96310 1.92923 2.09936 2.06920 2.11460 2.10869 2.10372 2.07076 1.93714 1.93636 1.94417 1.87884 1.88228 1.88245 -3.12415 -1.02179 1.05581 -0.01549 3.12568 -3.09790 0.04404 0.04595 -3.09529 -1.46891 2.71645 0.66961 1.67051 -0.42732 -2.47417 -1.47059 2.71420 0.66634 1.67318 -0.42521 -2.47308 -3.13512 0.01073 0.00614 -3.13120 3.14091 0.00300 -0.00035 -3.13826 3.12536 -1.11366 1.07569 -1.05611 0.98806 -3.10578 0.97419 3.01836 -1.07548 3.11726 -1.12092 1.06784 -1.06370 0.98131 -3.11312 0.96880 3.01380 -1.08062 -3.14084 1.05374 -1.05126 1.01516 -1.07345 3.10474 -1.01273 -3.10133 1.07686 -3.13080 1.02538 -1.00496 -1.01399 -3.14100 1.11184 1.03453 -1.09248 -3.12283 -0.00641 -3.14156 3.13106 -0.00409 -0.00524 -3.14004 3.13279 -0.00201 -3.14132 -0.00634 0.00070 3.13569 -3.13617 -0.00124 0.00503 3.13996 -1.04140 1.04674 -3.13908 1.08621 -3.10884 -1.01147 3.11485 -1.08020 1.01717 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00003 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00010 0.00017 0.00008 -0.00005 0.00002 0.00002 0.00003 0.00002 0.00005 -0.00002 -0.00001 0.00005 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00005 -0.00003 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00005 0.00007 -0.00002 -0.00001 0.00005 -0.00002 -0.00005 0.00005 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00005 -0.00006 0.00006 0.00001 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00005 0.00004 0.00000 -0.00001 0.00001 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-0.00039 -0.00049 -0.00032 -0.00025 -0.00033 -0.00019 -0.00024 -0.00033 -0.00018 -0.00025 -0.00033 -0.00018 -0.00132 -0.00120 -0.00145 -0.00126 -0.00114 -0.00139 -0.00130 -0.00117 -0.00143 -0.00173 -0.00175 -0.00173 -0.00179 -0.00181 -0.00180 -0.00180 -0.00181 -0.00180 0.00001 -0.00004 -0.00003 -0.00008 0.00003 0.00000 0.00009 0.00006 0.00011 0.00016 -0.00002 0.00003 -0.00012 -0.00009 0.00000 0.00003 -0.00041 -0.00039 -0.00040 -0.00038 -0.00035 -0.00036 -0.00036 -0.00034 -0.00034 3.57925 3.57982 2.78352 2.65941 2.68634 2.77837 2.77800 2.69081 2.70167 2.91272 2.08734 2.08747 2.91251 2.08725 2.08789 2.89174 2.92244 2.09174 2.09187 2.09997 2.09996 2.66921 2.06767 2.65460 2.06723 2.67282 2.67401 2.91748 2.09609 2.09637 2.07907 2.07739 2.07900 2.07728 2.06731 2.06826 2.09023 2.09019 2.08852 2.05090 2.11774 2.11495 2.05050 2.12152 2.11645 2.04521 1.93524 1.90854 1.93972 1.90205 1.91784 1.85853 1.93324 1.90949 1.93832 1.90312 1.91834 1.85960 1.95753 1.90034 1.90104 1.91846 1.91888 1.86515 1.87094 1.91373 1.91432 1.93539 1.93584 1.89362 2.12210 2.10841 2.05267 2.11640 2.11009 2.05669 2.18577 2.02281 2.07460 1.96118 1.91144 1.91133 1.91036 1.90948 1.85715 1.90987 1.84611 1.84834 1.95924 1.96378 1.92925 1.91125 1.84618 1.84775 1.95904 1.96312 1.92930 2.09935 2.06916 2.11466 2.10868 2.10372 2.07077 1.93714 1.93641 1.94415 1.87883 1.88227 1.88243 -3.12415 -1.02185 1.05585 -0.01597 3.12533 -3.09844 0.04322 0.04554 -3.09599 -1.46861 2.71681 0.66999 1.67069 -0.42708 -2.47390 -1.47004 2.71471 0.66683 1.67385 -0.42459 -2.47247 -3.13537 0.01051 0.00616 -3.13114 3.14115 0.00317 -0.00038 -3.13836 3.12506 -1.11406 1.07546 -1.05651 0.98756 -3.10611 0.97380 3.01787 -1.07580 3.11701 -1.12125 1.06765 -1.06394 0.98098 -3.11330 0.96855 3.01347 -1.08081 3.14102 1.05254 -1.05271 1.01390 -1.07458 3.10335 -1.01403 -3.10251 1.07543 -3.13252 1.02363 -1.00670 -1.01578 3.14037 1.11004 1.03273 -1.09430 -3.12462 -0.00640 3.14159 3.13103 -0.00417 -0.00521 -3.14004 3.13288 -0.00195 -3.14121 -0.00618 0.00068 3.13572 -3.13628 -0.00133 0.00504 3.13999 -1.04181 1.04635 -3.13947 1.08583 -3.10919 -1.01183 3.11449 -1.08053 1.01683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.008740 0.001489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.659622e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 18 14 15 9 12 5 6 7 10 11 14 19 20 15 21 22 9 13 23 24 25 26 16 27 17 28 16 17 18 29 30 31 32 33 34 35 36 37 38 39 1.894 1.8943 1.4729 1.4073 1.4216 1.4702 1.4701 1.4239 1.4297 1.5413 1.1046 1.1046 1.5412 1.1045 1.1049 1.5303 1.5465 1.1069 1.107 1.1113 1.1113 1.4125 1.0942 1.4048 1.0939 1.4144 1.415 1.5439 1.1092 1.1094 1.1002 1.0993 1.1002 1.0993 1.094 1.0945 1.1061 1.1061 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 A70 9 5 5 6 4 4 10 4 4 4 14 14 19 4 4 4 15 15 21 9 9 9 13 13 23 3 3 3 8 8 25 5 5 16 5 5 17 3 3 16 8 8 8 18 18 29 1 1 1 6 6 31 2 2 2 7 7 33 10 10 12 11 11 12 13 13 13 37 37 38 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 6 7 7 10 11 11 14 19 20 19 20 20 15 21 22 21 22 22 13 23 24 23 24 24 8 25 26 25 26 26 16 27 27 17 28 28 16 17 17 18 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 12 35 35 12 36 36 37 38 39 38 39 39 117.5122 121.3375 121.1777 117.4847 121.5559 121.2629 117.1812 110.8807 109.3551 111.1357 108.9808 109.8817 106.486 110.7706 109.4055 111.0538 109.0365 109.9157 106.5479 112.162 108.8819 108.917 109.9199 109.9429 106.8651 107.2014 109.6529 109.6877 110.8882 110.9124 108.4869 121.5877 120.803 117.6089 121.2611 120.8977 117.8409 125.2333 115.9019 118.8647 112.3654 109.5163 109.515 109.4564 109.404 106.406 109.4307 105.7785 105.9047 112.2535 112.514 110.5335 109.5089 105.7822 105.8702 112.2425 112.4776 110.5366 120.2847 118.5566 121.1576 120.819 120.5341 118.6458 110.9897 110.945 111.393 107.6496 107.8466 107.8565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 D86 D87 D88 D89 12 12 12 9 9 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 11 11 4 4 10 10 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 13 13 13 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 5 5 27 27 5 5 28 28 3 3 17 17 3 3 16 16 8 8 8 29 29 29 30 30 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 9 9 9 12 12 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 25 26 16 17 10 11 10 11 14 19 20 14 19 20 15 21 22 15 21 22 16 27 16 27 17 28 17 28 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 3 25 26 3 25 26 3 25 26 18 29 30 18 29 30 18 29 30 12 35 12 35 12 36 12 36 10 35 10 35 11 36 11 36 37 38 39 37 38 39 37 38 -179.0008 -58.5443 60.4936 -0.8874 179.0884 -177.4968 2.5231 2.6327 -177.3473 -84.1621 155.6412 38.3655 95.7129 -24.4838 -141.7594 -84.2587 155.5123 38.1785 95.866 -24.363 -141.6968 -179.6291 0.6146 0.3517 -179.4046 179.961 0.1716 -0.0199 -179.8093 179.0701 -63.8079 61.6325 -60.5106 56.6114 -177.9482 55.817 172.9391 -61.6205 178.6057 -64.2241 61.1826 -60.9454 56.2248 -178.3686 55.508 172.6782 -61.9152 180.043 60.3746 -60.2326 58.1643 -61.504 177.8888 -58.0251 -177.6934 61.6994 -179.3814 58.7498 -57.5801 -58.0974 180.0338 63.7038 59.2741 -62.5948 -178.9247 -0.3671 180.0017 179.3967 -0.2345 -0.3002 -179.911 179.4955 -0.1154 -179.9845 -0.3631 0.0403 179.6618 -179.689 -0.071 0.2884 179.9065 -59.6677 59.9737 -179.8558 62.2352 -178.1234 -57.9529 178.468 -61.8907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 269.06189999999987 AuxInfo=1/0/N:18,13,8,10,11,16,17,14,15,6,7,9,5,12,1,2,4,3/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:4.3,5.3,6.3,7.3,13.3,14.3/rA:39ClClONC3CCCCC3C3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s3s8;s5;s5;s3;s8;s1s6;s2s7;s10s12;s11s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.332567 0.000000 8.128711 8.128124 0.000000 4.038561 4.038547 5.561120 0.000000 4.803762 4.803786 4.150697 1.410423 0.000000 2.732067 4.942188 6.418072 1.449407 2.481956 0.000000 4.934158 2.732054 6.417676 1.449414 2.482000 2.499740 0.000000 10.052768 9.975886 2.394483 7.651012 6.268359 8.557007 8.373700 0.000000 9.108340 8.469835 1.420962 6.330574 4.956892 7.349160 6.966450 1.522056 0.000000 6.122759 4.601069 3.658576 2.429159 1.394812 3.756943 2.841595 5.585116 4.144897 0.000000 4.606033 6.126298 3.658406 2.429750 1.394948 2.842447 3.757437 5.849448 4.741853 2.416045 0.000000 6.932906 6.932421 1.370736 4.190384 2.779961 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74381 1.22407 0.97363 1.01214 1.08040 0.92117 1.79586 1.79081 1.80210 0.22790 0.22821 0.22755 0.83571 0.77262 0.91320 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3.2837 -10897.6456 -3187.8677 -466.8131 -9.2211 100.1091 -22.2950 -45.7015 37.9557 -16.8824 -2632.8629 -1851.0285 -563.2795 -11.4191 51.5567 5.5409 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 0 0 269.06189999999987 AuxInfo=1/0/N:18,13,8,10,11,16,17,14,15,6,7,9,5,12,1,2,4,3/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:4.3,5.3,6.3,7.3,13.3,14.3/rA:39ClClONC3CCCCC3C3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s3s8;s5;s5;s3;s8;s1s6;s2s7;s10s12;s11s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.408241 0.000000 8.384323 8.479425 0.000000 4.153219 4.153135 5.696711 0.000000 4.964058 4.957690 4.275617 1.421574 0.000000 2.811645 5.020169 6.557878 1.470240 2.521202 0.000000 5.015603 2.813154 6.603075 1.470056 2.519064 2.513490 0.000000 10.771594 10.298352 2.417471 7.993351 6.578741 8.945822 8.739079 0.000000 9.629661 8.778695 1.472863 6.580326 5.184973 7.627803 7.247355 1.530278 0.000000 6.329914 4.797278 3.774687 2.483368 1.423929 3.832336 2.928684 5.816350 4.319496 0.000000 4.803474 6.329241 3.697530 2.484814 1.429670 2.928865 3.833954 6.112544 4.913345 2.435449 0.000000 7.199763 7.195954 1.407263 4.293211 2.871643 5.209854 5.209939 3.738499 2.462648 2.451657 2.452033 0.000000 12.131302 10.960578 3.815711 9.109972 7.727117 10.180726 9.685459 1.546479 2.553193 6.773323 7.443186 5.002876 0.000000 1.894010 6.025334 6.973452 2.480477 3.286981 1.541347 3.380554 9.340396 8.092690 4.565971 3.431973 5.699287 10.610005 0.000000 6.019833 1.894305 7.042611 2.478601 3.283579 3.380230 1.541243 9.067981 7.572481 3.431752 4.567098 5.703267 9.927549 4.602729 0.000000 7.315019 6.034957 2.505493 3.779564 2.475826 4.996768 4.340755 4.410898 2.907596 1.412486 2.817718 1.414397 5.371150 5.617982 4.744865 0.000000 6.035851 7.304731 2.392174 3.771729 2.470159 4.333399 4.988866 4.800814 3.738048 2.809881 1.404751 1.415043 6.200617 4.735769 5.612366 2.436231 0.000000 13.314055 12.489093 4.984531 10.505097 9.101453 11.501805 11.155429 2.567528 3.929923 8.231459 8.679772 6.292148 1.543889 11.877955 11.413896 6.820412 7.361916 0.000000 2.974712 4.617946 7.534656 2.111440 3.391138 1.104586 2.576264 9.901611 8.547352 4.564852 3.961793 6.168146 11.093973 2.168727 3.161754 5.826968 5.358141 12.445958 0.000000 2.944845 5.733011 6.303268 2.133787 2.715714 1.104638 3.370497 8.710364 7.483501 4.094075 2.663196 5.038747 10.021039 2.180374 3.952206 5.068527 3.992157 11.273808 1.769988 0.000000 4.610823 2.981501 7.565719 2.111878 3.389837 2.576629 1.104533 9.738119 8.258905 3.961234 4.566124 6.166767 10.705366 3.161939 2.169317 5.364529 5.818167 12.166763 2.321417 3.595803 0.000000 5.728937 2.944509 6.371447 2.132789 2.710345 3.369683 1.104869 8.357854 6.848214 2.660973 4.093517 5.033905 9.194688 3.951900 2.180892 3.994444 5.057102 10.688722 3.595339 4.230344 1.770845 0.000000 10.650408 10.802688 2.631202 8.199318 6.789620 9.063346 9.026421 1.106912 2.159479 6.157908 6.193531 3.966123 2.187077 9.281484 9.521708 4.797954 4.851094 2.802954 10.075928 8.836071 9.964824 8.632185 0.000000 10.882087 10.618285 2.630610 8.222011 6.809077 9.078246 9.059669 1.106970 2.159977 6.172066 6.213145 3.975575 2.187416 9.562901 9.287405 4.807829 4.865446 2.812619 10.018315 8.714379 10.073990 8.800358 1.778093 0.000000 9.633692 8.562713 2.122549 6.517469 5.178645 7.650920 7.050088 2.188457 1.111277 4.189667 5.090844 2.742842 2.821090 7.996202 7.500452 2.843807 4.061520 4.251345 8.567426 7.661066 8.020260 6.501012 2.521352 3.093570 0.000000 9.893908 8.324134 2.122995 6.546462 5.204650 7.669343 7.092686 2.188770 1.111284 4.210101 5.115973 2.757311 2.820330 8.326476 7.195496 2.859876 4.080188 4.257534 8.498982 7.519204 8.156998 6.724968 3.093457 2.523573 1.803624 0.000000 6.803343 3.957009 4.650466 2.741696 2.195554 4.206097 2.592297 6.471477 4.942599 1.094167 3.441876 3.425195 7.245706 4.989535 2.924310 2.150532 3.903395 8.756121 4.736065 4.654128 3.634188 2.078240 6.885007 6.895937 4.682396 4.697433 0.000000 3.967132 6.803034 4.538129 2.743132 2.201564 2.592428 4.207427 6.944593 5.854502 3.441390 1.093941 3.425813 8.342721 2.927916 4.988266 3.911000 2.146015 9.501889 3.633753 2.077751 4.737833 4.654578 6.940828 6.963841 6.076021 6.103929 4.372061 0.000000 12.378843 10.630010 4.129206 9.119479 7.772594 10.247940 9.602816 2.183586 2.790296 6.732741 7.610960 5.179803 1.109205 10.824283 9.675878 5.370495 6.442050 2.180539 11.093702 10.084563 10.660216 9.132876 3.100851 2.537631 3.160583 2.599653 7.107804 8.553498 0.000000 12.168092 10.798672 4.124034 9.087607 7.744721 10.224791 9.558157 2.183688 2.781114 6.706965 7.586907 5.164089 1.109363 10.567473 9.887021 5.349297 6.424765 2.179979 11.135110 10.181184 10.543997 8.956819 2.544714 3.101176 2.590583 3.144533 7.082680 8.527931 1.776547 0.000000 2.435358 5.737710 7.560556 2.801700 3.764472 2.206945 3.244677 9.862847 8.561940 4.849820 4.194969 6.262659 11.048918 1.100203 4.603576 5.990199 5.467739 12.361362 2.515350 3.108282 2.758581 3.667355 9.799299 10.184930 8.334844 8.791706 5.072591 3.878032 11.261829 10.904340 0.000000 2.436583 6.667219 6.259548 2.788269 3.111723 2.209497 3.886849 8.590814 7.425000 4.348474 2.932575 5.080199 9.895462 1.099318 5.174949 5.185611 4.066657 11.104633 3.103564 2.563900 3.888270 4.255513 8.438694 8.836650 7.318744 7.781476 4.943781 2.425378 10.198981 9.848240 1.807597 0.000000 5.732157 2.435652 7.612753 2.802572 3.766591 3.246784 2.206689 9.717949 8.262722 4.198625 4.855863 6.273534 10.653773 4.604664 1.100166 5.482716 5.991254 12.105524 2.759381 3.671085 2.513535 3.108401 10.171348 9.835949 8.296383 7.874993 3.876764 5.075137 10.390783 10.695623 4.714980 5.313461 0.000000 6.658587 2.436311 6.345748 2.782002 3.103497 3.881168 2.208905 8.255949 6.775218 2.931243 4.344477 5.083336 9.060919 5.170754 1.099254 4.075190 5.177037 10.544133 3.883232 4.249683 3.103684 2.565733 8.796604 8.440594 6.773438 6.296229 2.421318 4.935892 8.740135 9.070304 5.308714 5.569622 1.807547 0.000000 8.334262 6.238006 2.800421 4.642813 3.451812 5.953899 4.949011 4.127616 2.608539 2.160844 3.911378 2.190543 4.804983 6.586323 5.211719 1.093985 3.439002 6.322146 6.715413 6.088738 5.987721 4.437921 4.651193 4.654123 2.361986 2.365678 2.442533 5.004858 4.697038 4.679476 6.860843 6.179993 6.046883 4.446855 0.000000 6.278781 8.337260 2.572655 4.657928 3.462805 4.973328 5.964403 4.796746 4.041556 3.904312 2.175646 2.164516 6.299241 5.235596 6.596359 3.422577 1.094477 7.281322 6.013057 4.469771 6.728881 6.090087 4.700166 4.713919 4.501799 4.518211 4.997666 2.471816 6.643332 6.629951 6.062241 4.468212 6.882089 6.180990 4.340128 0.000000 13.455376 12.800465 5.137245 10.730703 9.319290 11.657017 11.457468 2.830837 4.255725 8.534040 8.801539 6.483659 2.197834 12.104685 11.637843 7.129689 7.453789 1.106110 12.591281 11.329365 12.486762 11.085213 3.159365 2.624239 4.816505 4.478938 9.120053 9.567097 2.547177 3.106708 12.669959 11.345839 12.250629 10.737232 6.720139 7.275778 0.000000 13.262470 12.940533 5.134662 10.703993 9.296573 11.637570 11.419740 2.832549 4.250141 8.513594 8.782076 6.472133 2.197247 11.875650 11.814473 7.113703 7.440543 1.106082 12.628779 11.417272 12.387110 10.939397 2.615672 3.177527 4.461072 4.817082 9.099786 9.545961 3.106575 2.543530 12.352538 11.031474 12.511427 11.008524 6.707143 7.266016 1.785716 0.000000 14.265415 13.032637 5.932963 11.311878 9.928376 12.374551 11.866221 3.532178 4.748799 8.964232 9.605958 7.181304 2.202237 12.773530 12.075652 7.567264 8.324089 1.105198 13.293386 12.191355 12.885698 11.342427 3.820906 3.826836 4.944152 4.948043 9.392168 10.469594 2.525222 2.526555 13.208947 12.023390 12.807667 11.181982 6.951269 8.310057 1.787244 1.787334 0.000000 0.3924843 0.1107736 0.0878640 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= 216 216 216 217 217 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 61165 LenC2= 10001 LenP2D= 30791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.83D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1594.75585231957 -1594.86335830372 -0.107505984154 -1595.05995337242 -0.196595068698 -1595.05647539074 0.003477981679 -1595.06611540623 -0.009640015492 -1595.06956916212 -0.003453755886 -1595.06959247142 -0.000023309301 -1595.06959835122 -0.000005879793 -1595.06974048624 -0.000142135028 -1595.06974070174 -0.000000215499 -1595.06974060391 0.000000097830 -1595.06974091205 -0.000000308139 -1595.06974092157 -0.000000009516 -1595.06974092183 -0.000000000265 -1595.06974092188 -0.000000000052 -1595.06974092192 -0.000000000035 -1595.06974092 16 1.590343363162e+03 -6.730817546265e+03 2.058380966979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.75653722e-01 -2.87554264e-01 4.00093037e-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 38 39 17 17 8 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 1 1 1 1 1 1 1 1 1 -0.024818032 0.031745199 -0.008486953 -0.015599651 -0.034271545 0.016964326 0.009241344 0.027603327 -0.018079299 0.002461668 0.000349079 -0.000609089 -0.031615955 -0.003392782 0.007166474 -0.009509846 -0.005130154 -0.003972711 -0.007409172 0.004000899 0.007195859 -0.001513881 -0.000452615 -0.005180396 0.021216627 -0.005456602 0.008757186 0.013366040 -0.012450447 0.003218122 0.011910052 0.014786809 -0.009458919 0.004588554 -0.006931459 0.000793601 -0.000352491 0.001596982 -0.001906973 0.019265405 -0.016886330 0.014297025 0.009868365 0.018690733 -0.020628443 -0.011846156 -0.012578687 0.005985584 -0.002473954 0.010203962 -0.005622669 0.005012205 -0.000975347 0.002868844 -0.004680584 -0.002419538 0.001239343 0.004842445 0.005529926 -0.004050905 -0.005065121 0.001861693 0.000599314 0.006661686 -0.004795907 0.001866742 -0.002254679 0.005315458 0.003358625 0.003087499 -0.000095138 -0.006168419 -0.006638564 -0.002644438 0.005765793 0.002335260 -0.010243419 -0.000454651 -0.006198200 -0.003147145 0.002191483 -0.006594849 0.002394820 0.000315372 -0.000211565 -0.008016416 -0.002238513 -0.003762453 -0.002116409 0.007124199 -0.001690580 -0.003524565 0.003246396 0.005752015 -0.000139918 -0.001890734 -0.003167523 0.003233227 -0.002261501 0.005906941 0.000997550 -0.000431130 0.005329706 -0.002305020 0.000181447 0.004435293 0.003375251 -0.001801452 0.003367177 0.001408279 -0.006063708 0.000239952 0.006848899 0.002258955 0.006515024 -0.001968212 0.003911772 0.034271545 0.009555801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1595.09365864135 -1595.09366701153 -0.000008370176 -1595.09366693489 0.000000076632 -1595.09366704436 -0.000000109461 -1595.09366704533 -0.000000000973 -1595.09366704595 -0.000000000621 -1595.09366704601 -0.000000000058 -1595.09366704597 0.000000000033 -1595.09366705 8 1.589003096190e+03 -6.653274088791e+03 2.020455335243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.691640 -100.691061 -18.783644 -14.035804 -9.962149 -9.961656 -9.955848 -9.955752 -9.955550 -9.951722 -9.951043 -9.908529 -9.908155 -9.907978 -9.904597 -9.899972 -9.896439 -9.886188 -9.170240 -9.169659 -6.995865 -6.995294 -6.982496 -6.982244 -6.981912 -6.981657 -0.959328 -0.883401 -0.778792 -0.778541 -0.765154 -0.727187 -0.699498 -0.690974 -0.678536 -0.659312 -0.629490 -0.588962 -0.583815 -0.567916 -0.550296 -0.524536 -0.521204 -0.495165 -0.467582 -0.460891 -0.437434 -0.434738 -0.431051 -0.415610 -0.406626 -0.399335 -0.392287 -0.382500 -0.378879 -0.376195 -0.369394 -0.359669 -0.355104 -0.350119 -0.345906 -0.338859 -0.336566 -0.321912 -0.318297 -0.302161 -0.295873 -0.292301 -0.284220 -0.275070 -0.261123 -0.260504 -0.257117 -0.256522 -0.231235 -0.226386 -0.163783 -0.044230 -0.037438 -0.029693 -0.009157 0.050607 0.065709 0.066535 0.081917 0.083976 0.088301 0.092218 0.103453 0.107125 0.110111 0.116400 0.117103 0.128439 0.133632 0.140056 0.147576 0.150021 0.154486 0.160191 0.167332 0.174117 0.174552 0.177601 0.180890 0.181485 0.182391 0.193340 0.199046 0.205161 0.222768 0.228839 0.231342 0.234752 0.240099 0.243324 0.260337 0.268034 0.272213 0.279928 0.281835 0.289253 0.296523 0.299416 0.302489 0.307328 0.317159 0.322740 0.328541 0.331823 0.345444 0.352958 0.357752 0.366251 0.372119 0.375489 0.385135 0.387811 0.405684 0.410400 0.412365 0.418686 0.427707 0.432393 0.435585 0.447961 0.456330 0.461926 0.471625 0.482422 0.495304 0.509700 0.521704 0.525154 0.570379 0.584679 0.605466 0.611199 0.621366 0.642167 0.662029 0.666353 0.680377 0.708387 0.709533 0.711547 0.723041 0.760050 0.766144 0.815509 0.835189 0.842545 0.860890 0.869193 0.871735 0.903794 0.908972 0.917168 0.929514 0.941705 0.955541 0.962942 0.969041 0.991469 1.005362 1.015791 1.019694 1.029862 1.038118 1.063717 1.076327 1.084834 1.092263 1.102463 1.113127 1.116981 1.129578 1.140613 1.157912 1.165320 1.187431 1.189503 1.235893 1.241286 1.250309 1.320147 1.379049 1.426152 1.455456 1.498639 1.539221 1.815843 5.900368 5.901743 5.902869 5.906037 5.920487 5.921684 8.654035 8.670213 22.289716 22.474144 22.485020 22.490121 22.556471 22.572424 22.575089 22.578620 22.613102 22.632132 22.637333 22.665520 22.729362 22.786581 31.545440 41.573430 217.527325 217.545658 137.017158 137.017158 29.116144 22.047328 15.957654 15.957656 15.956599 15.958138 15.958201 15.957280 15.958847 15.954742 15.954035 15.954844 15.954261 15.959165 15.957078 15.957727 21.398426 21.398428 20.480023 20.480013 20.497396 20.497731 20.497399 20.497745 2.522463 1.781170 2.038723 2.009646 2.236432 1.430690 2.024788 1.766371 1.715499 1.651282 1.978453 1.615120 1.627501 1.554855 1.488822 1.256618 1.459661 1.118904 1.534899 1.382795 0.928281 1.192875 1.122890 1.361105 1.365070 1.234872 1.031503 1.232058 1.320086 1.230742 1.721498 1.601122 1.592135 1.208815 1.233769 1.452228 1.263841 1.148922 1.567348 1.340467 1.320243 1.336652 1.145598 2.023352 2.300485 2.324621 2.296579 2.295498 1.373335 1.609753 1.789935 1.724403 2.120404 2.297304 1.969065 1.800830 1.234048 1.193349 1.198012 1.025363 1.307078 1.260891 1.262822 1.339578 1.601261 1.587614 1.578209 1.138066 1.247917 1.338043 1.301346 1.207800 1.341257 1.302096 1.276061 0.860716 1.537035 1.264818 1.277380 1.501882 1.288095 1.228511 1.440178 1.250608 1.294512 1.397348 1.597086 1.651761 1.397819 1.472825 1.183105 1.468523 1.736754 1.523784 1.402266 1.453913 1.257103 1.671326 1.470998 1.393280 1.672603 1.490373 1.623077 1.463306 1.732604 1.500353 1.787851 1.917092 1.945349 2.122697 2.015322 1.669031 2.018528 1.819757 2.123074 2.497677 1.715284 1.981730 1.985074 2.200169 2.145841 1.850941 2.457430 2.352553 1.738942 2.361905 2.378593 1.584589 2.345338 2.242195 2.659288 2.928009 3.143238 2.522013 2.585645 2.100531 2.903171 2.683408 3.203646 2.689845 3.097337 2.637164 2.612745 2.630121 2.784305 2.885838 2.883209 2.903173 2.801567 2.985116 2.963565 2.900449 2.894855 2.942829 3.054094 2.978911 3.132200 3.092817 2.898975 2.773402 2.579883 2.904384 3.039007 2.817196 2.585513 2.620543 2.661596 2.782952 2.803745 2.612255 2.614775 2.801891 2.708842 2.676911 2.874530 2.764577 2.682599 2.824190 2.666834 2.831255 2.804386 2.796931 2.859259 3.011455 4.135087 5.365081 16.530630 16.521835 16.522211 16.527368 16.558888 16.563956 34.759914 34.768149 57.409218 57.408913 57.408171 57.410420 57.404195 57.405190 57.392547 57.397951 57.385539 57.392179 57.388443 57.374711 57.399271 57.383546 80.070192 105.841467 561.707548 561.727655 1.589003096190D+03 PT3101.700S Tue May 2 14:05:53 2017 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 38 39 Cl Cl O 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 H H H H H H H H H -0.011007 -0.011739 -0.250393 -0.163150 0.491688 -0.410972 -0.408443 -0.385642 -0.306410 -0.383703 -0.351362 0.367641 -0.350688 -0.645707 -0.647351 -0.420299 -0.438129 -0.692508 0.247968 0.251109 0.249026 0.249693 0.209292 0.211846 0.200292 0.201906 0.245412 0.248894 0.196996 0.197496 0.271570 0.303300 0.272554 0.304150 0.254621 0.255151 0.214056 0.214077 0.218766 0.00000 -9.96166 -9.95585 -9.95575 -9.95555 -9.95172 -9.95104 -9.90853 -9.90816 -9.90798 -9.90460 -9.89997 -9.89644 -9.88619 -9.17024 -9.16966 -6.99586 -6.99529 -6.98250 -6.98224 -6.98191 -6.98166 -0.95933 -0.88340 -0.77879 -0.77854 -0.76515 -0.72719 -0.69950 -0.69097 -0.67854 -0.65931 -0.62949 -0.58896 -0.58382 -0.56792 -0.55030 -0.52454 -0.52120 -0.49516 -0.46758 -0.46089 -0.43743 -0.43474 -0.43105 -0.41561 -0.40663 -0.39934 -0.39229 -0.38250 -0.37888 -0.37619 -0.36939 -0.35967 -0.35510 -0.35012 -0.34591 -0.33886 -0.33657 -0.32191 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-0.02561 -0.01171 -0.00983 -0.00309 0.00952 -0.00069 -0.00010 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74383 1.22404 0.97396 1.01237 1.08101 0.92902 1.79499 1.79262 1.79979 0.22839 0.22857 0.22802 0.81946 0.78928 0.88044 0.82427 0.78866 0.92623 0.74383 1.22404 0.97395 1.01237 1.08089 0.92908 1.79982 1.78833 1.79925 0.22803 0.22890 0.22807 0.88082 0.73473 0.87353 0.91844 0.70642 0.91562 1.13233 0.85935 0.94380 0.90987 0.97551 1.16583 1.28814 0.18969 0.35743 0.44536 1.15908 0.83121 0.80271 0.73293 0.93412 0.97019 1.18835 0.04514 0.14431 0.36877 1.17438 0.81413 0.76271 0.31104 0.82040 0.92424 0.83150 -0.09648 -0.14565 0.14652 1.17432 0.81425 0.73435 0.63162 0.89055 0.84713 0.90164 0.16936 0.08524 0.14124 1.17432 0.81425 0.73442 0.63155 0.93841 0.80438 0.89670 0.20315 0.05242 0.13893 1.17428 0.81420 0.72506 0.61971 0.84796 0.89192 0.92650 0.03989 0.14233 0.20041 1.17442 0.81414 0.74545 0.62513 0.82301 0.82570 0.93203 0.05496 0.11474 0.17757 1.17430 0.81405 0.74249 0.55441 0.90970 0.90578 0.82047 0.05240 0.14266 0.25339 1.17431 0.81412 0.74638 0.52957 0.92406 0.89521 0.81603 0.07162 0.11916 0.25042 1.17441 0.81406 0.77219 0.29694 0.76729 0.93126 0.84668 -0.05496 -0.05447 0.15614 1.17430 0.81432 0.72388 0.60691 0.85399 0.88443 0.91306 0.05129 0.14753 0.17265 1.17450 0.81406 0.73768 0.76973 0.86721 0.80105 0.90583 0.22186 0.13266 0.15834 1.17450 0.81406 0.73769 0.76976 0.93772 0.73690 0.89942 0.27128 0.08888 0.15393 1.17432 0.81408 0.74459 0.54856 0.92318 0.89968 0.81290 0.05909 0.13542 0.26147 1.17434 0.81406 0.74734 0.57099 0.91663 0.91105 0.79891 0.07507 0.17287 0.23301 1.17426 0.81437 0.72513 0.68539 0.87181 0.91010 0.91861 0.14670 0.21210 0.22796 0.51383 0.24050 0.51268 0.24010 0.51388 0.23970 0.51271 0.24090 0.51144 0.27873 0.51143 0.27813 0.51435 0.28690 0.51444 0.28706 0.51805 0.25327 0.51800 0.24946 0.51376 0.29273 0.51370 0.29353 0.51088 0.22198 0.51101 0.19649 0.51087 0.22144 0.51120 0.19584 0.51677 0.23690 0.51227 0.23845 0.51060 0.27692 0.51061 0.27694 0.51117 0.27131 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 38 39 Cl Cl O 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 H H H H H H H H H -0.064947 -0.066099 -0.267325 -0.176807 0.457214 -0.389683 -0.388529 -0.382245 -0.287149 -0.369651 -0.340889 0.350463 -0.342367 -0.582931 -0.584140 -0.373292 -0.414276 -0.686432 0.245661 0.247220 0.246416 0.246395 0.209826 0.210437 0.198751 0.198504 0.228680 0.232538 0.193514 0.192774 0.267140 0.292509 0.267695 0.292966 0.246328 0.249281 0.212483 0.212446 0.217522 0.00000 8.87535860e-01 -4.11581864e-01 2.02209442e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2559 -1.0461 0.5140 2.5392 -124.3991 -139.2462 -123.0799 -3.4681 2.5439 0.1295 4.5093 -10.3378 5.8285 -3.4681 2.5439 0.1295 300.4390 27.0784 -31.3405 146.7524 -31.2949 -3.0218 51.3661 1.0450 -15.5235 -6.6655 -12292.5977 -3291.9445 -309.6145 148.0282 -82.5418 9.5065 64.9294 -123.1630 79.1688 -2958.4300 -2015.0785 -544.2894 53.9364 -25.3398 22.8395 0 -1595.093667 3.738E-9 1.744E-5 3.3525596,-7.6858969,4.3333373,-2.5784619,1.8912974,0.0962564 C01 [X(C14H21Cl2N1O1)] 0.8875359 -0.4115819 0.2022094 @ -0.000004988 0.000009883 -0.000004771 -0.000006295 -0.000011859 0.000003575 -0.000024631 0.000018541 -0.000005671 -0.000014711 -0.000018064 -0.000009417 0.000062381 0.000008364 0.000012066 0.000001388 0.000042564 0.000033501 0.000007268 -0.000024034 -0.000031598 -0.000014586 -0.000001234 0.000003419 0.000020690 -0.000061889 0.000013523 -0.000061144 0.000011839 -0.000005455 -0.000043283 -0.000022774 0.000002850 -0.000017425 0.000004320 -0.000003692 0.000005001 -0.000008861 0.000005965 0.000028369 -0.000042362 -0.000010730 0.000023889 0.000055102 0.000012740 0.000045316 0.000011577 -0.000006257 0.000031112 -0.000008407 0.000003629 -0.000012086 -0.000001065 -0.000005317 0.000003317 -0.000000189 -0.000002197 -0.000007179 -0.000010157 -0.000012600 0.000000262 0.000003553 0.000006292 -0.000011537 0.000007646 0.000005825 -0.000004450 -0.000004929 -0.000004294 0.000007490 0.000003052 0.000004470 0.000008961 0.000013151 -0.000007930 -0.000000557 0.000027173 -0.000000619 0.000007805 0.000002124 -0.000000391 0.000017929 -0.000001290 -0.000002306 -0.000000028 0.000004120 0.000005897 0.000004112 0.000007846 -0.000005964 -0.000003106 0.000010045 -0.000003840 -0.000012975 0.000004867 0.000001158 -0.000001368 -0.000007228 0.000002732 -0.000006790 -0.000006199 -0.000001149 -0.000023381 -0.000000608 0.000000118 -0.000005316 -0.000002544 -0.000000958 0.000000719 -0.000006840 0.000007808 0.000001768 -0.000005712 -0.000003525 -0.000001945 0.000000481 0.000003113 269.06189999999987 AuxInfo=1/0/N:18,13,8,10,11,16,17,14,15,6,7,9,5,12,1,2,4,3/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:4.3,5.3,6.3,7.3,13.3,14.3/rA:39ClClONC3CCCCC3C3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s3s8;s5;s5;s3;s8;s1s6;s2s7;s10s12;s11s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000033689 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H21Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.06189999999987 0 1 AuxInfo=1/0/N:18,13,8,10,11,16,17,14,15,6,7,9,5,12,1,2,4,3/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:4.3,5.3,6.3,7.3,13.3,14.3/rA:39ClClONC3CCCCC3C3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s3s8;s5;s5;s3;s8;s1s6;s2s7;s10s12;s11s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11568.inp" -scrdir="/scratch/" chk=000033689-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 000033689 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 35 35 16 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 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 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 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 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| 0.000130 0.000033 0.035279 0.011342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.907143e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1448.7220216915 238 540 238 77 77 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 39 39 39 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 0 0 269.06189999999987 AuxInfo=1/0/N:18,13,8,10,11,16,17,14,15,6,7,9,5,12,1,2,4,3/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:4.3,5.3,6.3,7.3,13.3,14.3/rA:39ClClONC3CCCCC3C3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s3s8;s5;s5;s3;s8;s1s6;s2s7;s10s12;s11s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.408241 0.000000 8.384323 8.479425 0.000000 4.153219 4.153135 5.696710 0.000000 4.964057 4.957690 4.275617 1.421573 0.000000 2.811645 5.020169 6.557877 1.470239 2.521201 0.000000 5.015603 2.813154 6.603075 1.470057 2.519064 2.513490 0.000000 10.771594 10.298352 2.417472 7.993351 6.578742 8.945822 8.739079 0.000000 9.629661 8.778695 1.472863 6.580326 5.184973 7.627803 7.247354 1.530279 0.000000 6.329913 4.797279 3.774686 2.483368 1.423929 3.832336 2.928684 5.816350 4.319495 0.000000 4.803473 6.329241 3.697530 2.484813 1.429670 2.928864 3.833954 6.112544 4.913345 2.435449 0.000000 7.199762 7.195953 1.407263 4.293210 2.871643 5.209854 5.209938 3.738500 2.462648 2.451657 2.452033 0.000000 12.131302 10.960577 3.815711 9.109972 7.727117 10.180726 9.685459 1.546479 2.553194 6.773322 7.443187 5.002876 0.000000 1.894010 6.025334 6.973451 2.480477 3.286981 1.541348 3.380555 9.340396 8.092690 4.565971 3.431972 5.699287 10.610005 0.000000 6.019832 1.894304 7.042611 2.478601 3.283578 3.380230 1.541243 9.067982 7.572480 3.431753 4.567098 5.703266 9.927549 4.602729 0.000000 7.315020 6.034956 2.505493 3.779564 2.475827 4.996768 4.340755 4.410898 2.907595 1.412486 2.817719 1.414397 5.371150 5.617982 4.744865 0.000000 6.035850 7.304730 2.392174 3.771729 2.470159 4.333398 4.988865 4.800814 3.738048 2.809881 1.404751 1.415043 6.200617 4.735769 5.612365 2.436232 0.000000 13.314054 12.489093 4.984532 10.505096 9.101453 11.501804 11.155429 2.567528 3.929923 8.231459 8.679772 6.292148 1.543888 11.877954 11.413896 6.820412 7.361916 0.000000 2.974711 4.617946 7.534655 2.111439 3.391138 1.104586 2.576265 9.901611 8.547352 4.564852 3.961792 6.168146 11.093972 2.168727 3.161754 5.826968 5.358140 12.445958 0.000000 2.944844 5.733012 6.303268 2.133787 2.715714 1.104638 3.370498 8.710365 7.483502 4.094075 2.663196 5.038748 10.021040 2.180374 3.952206 5.068528 3.992157 11.273808 1.769988 0.000000 4.610823 2.981501 7.565718 2.111878 3.389837 2.576629 1.104533 9.738119 8.258905 3.961234 4.566124 6.166767 10.705366 3.161939 2.169317 5.364529 5.818166 12.166763 2.321417 3.595803 0.000000 5.728937 2.944508 6.371447 2.132789 2.710345 3.369684 1.104869 8.357855 6.848213 2.660974 4.093517 5.033905 9.194688 3.951900 2.180891 3.994444 5.057102 10.688722 3.595339 4.230345 1.770845 0.000000 10.650408 10.802687 2.631201 8.199317 6.789620 9.063345 9.026421 1.106911 2.159479 6.157907 6.193531 3.966122 2.187077 9.281483 9.521707 4.797953 4.851094 2.802954 10.075927 8.836071 9.964823 8.632184 0.000000 10.882086 10.618284 2.630610 8.222011 6.809077 9.078245 9.059669 1.106970 2.159977 6.172065 6.213144 3.975575 2.187416 9.562901 9.287404 4.807829 4.865446 2.812620 10.018315 8.714379 10.073990 8.800357 1.778093 0.000000 9.633692 8.562712 2.122550 6.517469 5.178645 7.650919 7.050088 2.188457 1.111277 4.189667 5.090845 2.742842 2.821091 7.996202 7.500452 2.843807 4.061521 4.251345 8.567426 7.661067 8.020260 6.501012 2.521352 3.093570 0.000000 9.893908 8.324133 2.122995 6.546461 5.204650 7.669342 7.092686 2.188770 1.111284 4.210100 5.115974 2.757311 2.820330 8.326475 7.195495 2.859876 4.080188 4.257534 8.498982 7.519205 8.156998 6.724967 3.093457 2.523573 1.803624 0.000000 6.803343 3.957008 4.650466 2.741697 2.195555 4.206098 2.592297 6.471477 4.942598 1.094168 3.441877 3.425195 7.245706 4.989536 2.924310 2.150532 3.903395 8.756121 4.736065 4.654129 3.634188 2.078240 6.885006 6.895937 4.682396 4.697433 0.000000 3.967131 6.803033 4.538129 2.743131 2.201564 2.592427 4.207427 6.944593 5.854502 3.441389 1.093941 3.425812 8.342721 2.927916 4.988265 3.911000 2.146014 9.501888 3.633753 2.077751 4.737832 4.654577 6.940827 6.963840 6.076021 6.103929 4.372061 0.000000 12.378842 10.630009 4.129206 9.119479 7.772594 10.247939 9.602815 2.183586 2.790296 6.732740 7.610960 5.179803 1.109205 10.824282 9.675877 5.370494 6.442050 2.180539 11.093701 10.084563 10.660216 9.132875 3.100851 2.537631 3.160583 2.599653 7.107804 8.553497 0.000000 12.168092 10.798671 4.124035 9.087607 7.744721 10.224791 9.558157 2.183688 2.781114 6.706964 7.586908 5.164089 1.109364 10.567473 9.887021 5.349297 6.424766 2.179980 11.135110 10.181185 10.543997 8.956818 2.544715 3.101177 2.590583 3.144533 7.082680 8.527931 1.776547 0.000000 2.435358 5.737711 7.560555 2.801700 3.764472 2.206946 3.244678 9.862848 8.561940 4.849820 4.194969 6.262659 11.048919 1.100204 4.603576 5.990200 5.467739 12.361362 2.515350 3.108282 2.758581 3.667356 9.799299 10.184930 8.334845 8.791706 5.072592 3.878032 11.261829 10.904340 0.000000 2.436583 6.667219 6.259547 2.788269 3.111722 2.209498 3.886850 8.590814 7.424999 4.348474 2.932575 5.080198 9.895462 1.099318 5.174950 5.185611 4.066656 11.104632 3.103564 2.563900 3.888270 4.255514 8.438694 8.836649 7.318744 7.781476 4.943781 2.425377 10.198981 9.848239 1.807597 0.000000 5.732156 2.435652 7.612752 2.802571 3.766590 3.246783 2.206689 9.717949 8.262721 4.198625 4.855862 6.273533 10.653773 4.604664 1.100166 5.482716 5.991254 12.105524 2.759380 3.671085 2.513534 3.108401 10.171347 9.835948 8.296383 7.874993 3.876764 5.075136 10.390782 10.695622 4.714980 5.313461 0.000000 6.658586 2.436311 6.345748 2.782002 3.103497 3.881167 2.208905 8.255949 6.775218 2.931243 4.344477 5.083336 9.060920 5.170754 1.099253 4.075190 5.177036 10.544134 3.883232 4.249683 3.103683 2.565732 8.796604 8.440594 6.773439 6.296230 2.421319 4.935891 8.740135 9.070304 5.308713 5.569622 1.807546 0.000000 8.334262 6.238006 2.800421 4.642814 3.451812 5.953899 4.949011 4.127616 2.608538 2.160845 3.911379 2.190543 4.804983 6.586324 5.211719 1.093985 3.439002 6.322146 6.715413 6.088739 5.987722 4.437922 4.651193 4.654122 2.361986 2.365677 2.442533 5.004858 4.697037 4.679476 6.860844 6.179994 6.046883 4.446855 0.000000 6.278781 8.337259 2.572655 4.657928 3.462805 4.973327 5.964403 4.796746 4.041556 3.904312 2.175646 2.164516 6.299241 5.235595 6.596359 3.422577 1.094477 7.281322 6.013057 4.469771 6.728881 6.090087 4.700166 4.713919 4.501800 4.518211 4.997666 2.471816 6.643331 6.629951 6.062241 4.468212 6.882089 6.180990 4.340129 0.000000 13.455376 12.800465 5.137245 10.730703 9.319290 11.657016 11.457467 2.830837 4.255725 8.534040 8.801539 6.483659 2.197834 12.104685 11.637842 7.129689 7.453789 1.106110 12.591280 11.329366 12.486762 11.085213 3.159365 2.624239 4.816506 4.478938 9.120053 9.567097 2.547177 3.106709 12.669959 11.345838 12.250628 10.737232 6.720138 7.275777 0.000000 13.262470 12.940532 5.134663 10.703992 9.296573 11.637570 11.419740 2.832549 4.250141 8.513594 8.782077 6.472134 2.197247 11.875650 11.814473 7.113702 7.440543 1.106081 12.628779 11.417273 12.387110 10.939397 2.615673 3.177527 4.461073 4.817082 9.099786 9.545961 3.106575 2.543530 12.352539 11.031473 12.511427 11.008524 6.707142 7.266016 1.785716 0.000000 14.265414 13.032637 5.932964 11.311878 9.928376 12.374551 11.866220 3.532178 4.748799 8.964231 9.605958 7.181304 2.202237 12.773530 12.075652 7.567264 8.324089 1.105198 13.293385 12.191356 12.885698 11.342427 3.820907 3.826836 4.944152 4.948043 9.392168 10.469594 2.525222 2.526555 13.208948 12.023390 12.807666 11.181983 6.951268 8.310057 1.787244 1.787333 0.000000 C14H21Cl2NO 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 0 0 269.06189999999987 AuxInfo=1/0/N:18,13,8,10,11,16,17,14,15,6,7,9,5,12,1,2,4,3/E:(4,5)(6,7)(8,9)(10,11)(15,16)/CRV:4.3,5.3,6.3,7.3,13.3,14.3/rA:39ClClONC3CCCCC3C3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s3s8;s5;s5;s3;s8;s1s6;s2s7;s10s12;s11s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3924843 0.1107736 0.0878640 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= 12561 NPrTT= 61165 LenC2= 10001 LenP2D= 30791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.83D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1594.80459430291 -1594.89683854247 -0.092244239564 -1595.08089847908 -0.184059936610 -1595.07832446503 0.002574014054 -1595.08865082539 -0.010326360362 -1595.09333622360 -0.004685398213 -1595.09338052387 -0.000044300270 -1595.09338877201 -0.000008248136 -1595.09364791469 -0.000259142679 -1595.09364802798 -0.000000113293 -1595.09364807035 -0.000000042367 -1595.09364835465 -0.000000284301 -1595.09364837817 -0.000000023515 -1595.09364837868 -0.000000000518 -1595.09364837885 -0.000000000162 -1595.09364837881 0.000000000040 -1595.09364838 16 1.589003189716e+03 -6.653274191084e+03 2.020455331298e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296869. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 4.10D+02 1.11D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.30D+02 3.46D+00. 117 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 4.38D-01 6.15D-02. 117 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 2.80D-04 1.56D-03. 67 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 3.63D-08 1.34D-05. 5 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.37D-12 8.50D-08. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 6.09D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 542 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.505 -1.451 195.587 -0.125 16.238 114.529 399.898 1.504 350.672 0.293 52.236 192.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2626.300S Tue May 2 14:17:02 2017 -100.69164 -100.69106 -18.78364 -14.03581 -9.96215 -9.96166 -9.95585 -9.95575 -9.95555 -9.95172 -9.95104 -9.90853 -9.90816 -9.90798 -9.90460 -9.89997 -9.89644 -9.88619 -9.17024 -9.16966 -6.99586 -6.99529 -6.98249 -6.98224 -6.98191 -6.98165 -0.95933 -0.88340 -0.77879 -0.77854 -0.76515 -0.72719 -0.69950 -0.69097 -0.67854 -0.65931 -0.62949 -0.58896 -0.58382 -0.56792 -0.55030 -0.52454 -0.52120 -0.49516 -0.46758 -0.46089 -0.43744 -0.43474 -0.43105 -0.41561 -0.40663 -0.39934 -0.39229 -0.38250 -0.37888 -0.37619 -0.36939 -0.35967 -0.35510 -0.35012 -0.34591 -0.33886 -0.33657 -0.32191 -0.31830 -0.30216 -0.29587 -0.29230 -0.28422 -0.27507 -0.26112 -0.26050 -0.25712 -0.25652 -0.23123 -0.22639 -0.16379 -0.04423 -0.03744 -0.02969 -0.00916 0.05061 0.06571 0.06654 0.08192 0.08398 0.08831 0.09222 0.10345 0.10712 0.11011 0.11640 0.11710 0.12844 0.13363 0.14006 0.14757 0.15002 0.15449 0.16019 0.16733 0.17411 0.17455 0.17760 0.18089 0.18148 0.18239 0.19334 0.19905 0.20516 0.22277 0.22884 0.23134 0.23475 0.24010 0.24333 0.26033 0.26802 0.27222 0.27993 0.28184 0.28927 0.29653 0.29942 0.30248 0.30734 0.31717 0.32275 0.32854 0.33182 0.34544 0.35295 0.35775 0.36626 0.37212 0.37549 0.38514 0.38781 0.40569 0.41033 0.41236 0.41869 0.42771 0.43239 0.43559 0.44797 0.45633 0.46195 0.47162 0.48242 0.49530 0.50970 0.52170 0.52515 0.57038 0.58468 0.60547 0.61120 0.62137 0.64218 0.66204 0.66637 0.68037 0.70838 0.70954 0.71155 0.72303 0.76004 0.76615 0.81551 0.83518 0.84255 0.86089 0.86919 0.87173 0.90380 0.90897 0.91717 0.92951 0.94170 0.95554 0.96294 0.96904 0.99147 1.00535 1.01579 1.01970 1.02987 1.03812 1.06371 1.07633 1.08483 1.09226 1.10247 1.11312 1.11698 1.12958 1.14062 1.15791 1.16532 1.18743 1.18951 1.23589 1.24128 1.25031 1.32013 1.37904 1.42615 1.45544 1.49862 1.53920 1.81585 5.90036 5.90173 5.90287 5.90604 5.92049 5.92170 8.65403 8.67021 22.28972 22.47415 22.48502 22.49012 22.55647 22.57243 22.57509 22.57862 22.61310 22.63213 22.63734 22.66552 22.72936 22.78658 31.54543 41.57343 217.52733 217.54566 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 38 39 Cl Cl O 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 H H H H H H H H H -0.064951 -0.066100 -0.267336 -0.176837 0.457229 -0.389734 -0.388353 -0.382227 -0.287164 -0.369659 -0.340861 0.350500 -0.342386 -0.582895 -0.584194 -0.373313 -0.414260 -0.686432 0.245691 0.247200 0.246377 0.246350 0.209822 0.210428 0.198761 0.198508 0.228694 0.232522 0.193516 0.192772 0.267122 0.292489 0.267706 0.292967 0.246314 0.249277 0.212482 0.212449 0.217526 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 N C C C C C C C C C C C C C C -0.064951 -0.066100 -0.267336 -0.176837 0.457229 0.103156 0.104374 0.038023 0.110105 -0.140965 -0.108339 0.350500 0.043903 -0.023285 -0.023521 -0.126999 -0.164983 -0.043974 0.00000 -8.97672883e-01 4.08557677e-01 1.59730384e-01 2.73504534e+02 -1.45076525e+00 1.95587247e+02 -1.25256031e-01 1.62378093e+01 1.14529022e+02 -5.8735 -4.5235 0.0006 0.0010 0.0022 7.5950 15.1118 29.5681 33.2068 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0213 29.5080 33.1991 42.4771 49.9966 64.3027 68.5500 89.7754 112.6907 129.5024 146.3171 154.1993 173.9211 198.6057 206.7843 231.2603 239.7369 250.6149 283.4696 317.8541 378.1556 388.3736 405.0716 420.2596 482.3090 514.2995 531.7484 548.3637 634.7428 657.7262 687.7100 708.3133 712.7225 743.4668 781.5095 787.5615 791.2564 802.1710 810.6894 818.2322 903.7583 910.3493 938.1567 941.6412 954.2317 972.7601 994.1007 996.8079 1033.1141 1034.3409 1039.8694 1042.0790 1083.3926 1119.9081 1123.6190 1134.5984 1146.0730 1178.3233 1188.6979 1213.5858 1225.6044 1232.5302 1252.5217 1254.5201 1272.5801 1276.1108 1279.8526 1283.8922 1294.8517 1318.6472 1345.5201 1352.5378 1354.6742 1367.6334 1383.5243 1385.2960 1392.3312 1433.4836 1457.1858 1458.1485 1470.2074 1474.2200 1477.1905 1481.9238 1483.0299 1491.2082 1502.1087 1510.1368 1575.2967 1635.7359 2936.0971 2965.9979 2975.4572 2991.5407 2994.1563 3007.8351 3009.7495 3013.6808 3057.9381 3062.5991 3062.8797 3065.3218 3070.6676 3074.1776 3075.8142 3143.9042 3145.9903 3148.1855 3148.4843 3164.5593 3169.6141 5.3614 9.8848 8.3908 4.9779 2.6484 4.2966 2.1465 2.9946 2.7248 2.3605 2.0896 5.1655 4.2940 6.5431 4.2708 1.1105 4.5286 4.3637 3.6027 5.4833 3.6348 4.4427 3.2810 3.1970 3.6033 2.5104 4.0488 4.0540 6.9947 7.3454 5.3990 4.1036 3.7350 1.0760 1.1247 1.2376 1.2930 4.7169 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