Gaussian 09 GINC-KIMIK2080 CBGUSER 000293201 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 348.5276999999998 0 1 AuxInfo=1/0/N:19,14,21,17,20,16,12,10,11,9,22,15,18,13,3,2,1,7,6,8,4,5/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,21.1,22.1/rA:32ClClClO1O1N2N2NC3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s4s5;;s6s9;;s7s11;s1s9;s9;s8;s13s15;s14s15;s2s11;s11;s18;s19;s3s20s21;s10;s10;s12;s12;s14;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17341.inp" -scrdir="/scratch/" chk=000293201.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000293201 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 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 18 19 19 20 20 21 21 13 18 22 8 8 7 10 12 15 10 13 14 23 24 12 18 19 25 26 16 17 27 16 17 28 29 20 21 30 22 31 22 32 1.7163 1.7213 1.7219 1.2197 1.2191 1.2441 1.4931 1.4922 1.4826 1.5066 1.4067 1.4051 1.1184 1.1169 1.5058 1.4035 1.4058 1.1181 1.1164 1.3964 1.3943 1.0929 1.401 1.4031 1.0979 1.0963 1.3982 1.3959 1.092 1.3956 1.092 1.3982 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 4 4 5 10 10 13 6 6 6 9 9 23 12 12 18 7 7 7 11 11 25 1 1 9 9 9 17 8 8 16 13 13 15 14 14 15 2 2 11 11 11 21 18 18 22 19 19 22 3 3 20 6 7 8 8 8 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 10 12 5 15 15 13 14 14 9 23 24 23 24 24 18 19 19 11 25 26 25 26 26 9 16 16 17 27 27 16 17 17 15 28 28 15 29 29 11 20 20 21 30 30 22 31 31 22 32 32 20 21 21 115.5645 115.8411 125.0633 117.3907 117.5459 121.8167 119.5583 118.6244 107.2191 106.6394 114.6005 110.6912 112.1119 105.4549 122.0259 119.6052 118.3668 107.5218 106.3823 114.578 110.6832 111.9158 105.6221 120.4991 117.9222 121.5782 120.8751 119.4441 119.6726 119.2648 119.4162 121.3184 118.4054 121.2339 120.3604 119.1921 120.9694 119.8384 120.3615 117.7361 121.9024 120.9502 119.4141 119.6323 117.959 120.9462 121.0942 118.8921 120.6107 120.4967 118.9506 119.1283 121.921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 7 6 6 6 4 4 5 5 13 13 13 14 14 14 10 10 14 14 10 10 13 13 18 18 18 19 19 19 12 12 19 19 12 12 18 18 1 1 9 9 9 9 27 27 8 8 17 17 8 8 16 16 2 2 11 11 11 11 30 30 18 18 31 31 19 19 32 32 6 6 6 6 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 10 10 10 12 12 12 15 15 15 15 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 12 9 23 24 11 25 26 16 17 16 17 6 23 24 6 23 24 1 16 1 16 17 27 17 27 7 25 26 7 25 26 2 20 2 20 21 30 21 30 15 28 15 28 15 29 15 29 13 28 13 28 14 29 14 29 22 31 22 31 22 32 22 32 3 21 3 21 3 20 3 20 -179.5622 -126.6236 114.7758 -1.502 -123.1395 118.2486 1.9461 179.9507 -0.3178 0.0838 179.8153 99.812 -144.243 -26.7963 -79.8963 36.0487 153.4954 -0.8206 179.4498 178.8904 -0.8392 -179.5783 1.4679 0.704 -178.2497 98.7534 -145.4398 -27.9136 -80.7159 35.0909 152.6171 -0.5943 179.4493 178.8813 -1.0751 -179.5619 1.1086 0.9494 -178.3801 -179.452 0.3369 0.2843 -179.9267 -0.0265 -179.8818 178.9249 -0.9305 -179.8517 0.3575 0.4221 -179.3688 179.7233 -0.4197 -0.5509 179.3061 -179.4487 0.2621 0.5088 -179.7804 -0.2761 179.9742 179.052 -0.6978 -179.9155 0.2034 0.3742 -179.507 179.8026 -0.3164 -0.4473 179.4336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 167 192 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 32 32 32 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= 13530 NPrTT= 67650 LenC2= 10850 LenP2D= 33093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.89D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00347 0.00498 0.00583 0.00631 0.01396 0.01527 0.01641 0.01764 0.01964 0.01998 0.02068 0.02077 0.02092 0.02100 0.02110 0.02117 0.02128 0.02130 0.02150 0.02276 0.02729 0.02937 0.05843 0.06250 0.06676 0.06850 0.08578 0.09262 0.10426 0.11062 0.13617 0.13817 0.14426 0.15808 0.15978 0.15983 0.15994 0.16020 0.16188 0.18169 0.19146 0.20719 0.22129 0.22375 0.22752 0.24121 0.24487 0.24717 0.24859 0.24974 0.25088 0.25111 0.25348 0.26165 0.26663 0.26820 0.29004 0.30331 0.31202 0.31604 0.31707 0.31940 0.32455 0.32978 0.33292 0.33733 0.33814 0.33985 0.34134 0.34483 0.34581 0.34608 0.34770 0.39406 0.41589 0.41866 0.42244 0.42681 0.45036 0.45249 0.45373 0.45492 0.46192 0.46386 0.47599 0.49795 0.62242 0.85420 0.95594 RFO step: Lambda=-2.87157587D-09. 1 2 3 0.00166684 0.00000114 0.00000000 0.00000072 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 3.43747 3.44637 3.43713 2.43897 2.43848 2.43314 2.86742 2.85965 2.80791 2.86361 2.68169 2.68372 2.08872 2.08987 2.86603 2.67660 2.68147 2.08921 2.09142 2.65359 2.65851 2.06963 2.66498 2.66561 2.06438 2.06442 2.66162 2.66598 2.07056 2.66021 2.06453 2.66065 2.06559 1.94882 1.94940 2.16921 2.05508 2.05890 2.13870 2.09741 2.04665 1.90857 1.84289 1.92638 1.90788 1.95818 1.91634 2.14106 2.10308 2.03886 1.91398 1.84256 1.92433 1.90588 1.96083 1.91244 2.09552 2.04864 2.13902 2.12971 2.06742 2.08604 2.06892 2.08144 2.13282 2.05584 2.13214 2.09521 2.06230 2.13164 2.08925 2.09573 2.04274 2.14470 2.13233 2.07225 2.07860 2.05702 2.11043 2.11573 2.06610 2.11175 2.10534 2.07211 2.08373 2.12734 -3.13419 -2.21007 2.02215 -0.04785 -2.22408 2.00795 -0.05619 3.13929 -0.00247 -0.00200 3.13943 1.52262 -2.75089 -0.62077 -1.58716 0.42251 2.55264 0.02189 -3.11965 3.13255 -0.00899 3.11744 -0.01834 0.00602 -3.12976 1.43926 -2.83276 -0.70721 -1.68104 0.33012 2.45567 0.02115 -3.12720 -3.14100 -0.00617 3.12678 -0.01046 0.00527 -3.13197 -3.13523 0.00387 0.00631 -3.13777 -0.00061 -3.14125 3.13512 -0.00553 3.14098 0.00182 -0.00044 -3.13960 3.13945 -0.00306 -0.00231 3.13836 3.13878 -0.00315 0.00375 -3.13818 -0.00206 3.13990 3.13516 -0.00606 -3.14058 -0.00021 0.00135 -3.14147 3.13977 -0.00059 -0.00218 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0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 0.00005 0.00004 0.00003 0.00002 3.43746 3.44636 3.43713 2.43896 2.43848 2.43316 2.86742 2.85967 2.80792 2.86361 2.68170 2.68370 2.08871 2.08989 2.86605 2.67659 2.68147 2.08920 2.09141 2.65359 2.65852 2.06963 2.66499 2.66561 2.06438 2.06441 2.66162 2.66598 2.07056 2.66020 2.06453 2.66065 2.06559 1.94880 1.94942 2.16920 2.05509 2.05889 2.13863 2.09750 2.04665 1.90867 1.84290 1.92633 1.90787 1.95814 1.91633 2.14108 2.10305 2.03886 1.91386 1.84256 1.92437 1.90590 1.96084 1.91250 2.09547 2.04868 2.13904 2.12971 2.06744 2.08603 2.06891 2.08144 2.13283 2.05582 2.13215 2.09521 2.06230 2.13164 2.08924 2.09575 2.04272 2.14470 2.13234 2.07224 2.07860 2.05702 2.11043 2.11573 2.06609 2.11176 2.10534 2.07210 2.08373 2.12735 -3.13425 -2.21032 2.02186 -0.04812 -2.22337 2.00871 -0.05551 3.13926 -0.00252 -0.00204 3.13936 1.52080 -2.75266 -0.62257 -1.58906 0.42067 2.55075 0.02178 -3.11970 3.13251 -0.00897 3.11750 -0.01827 0.00600 -3.12976 1.43990 -2.83218 -0.70655 -1.68031 0.33079 2.45642 0.02127 -3.12708 -3.14097 -0.00613 3.12667 -0.01055 0.00524 -3.13198 -3.13518 0.00391 0.00630 -3.13779 -0.00060 -3.14123 3.13510 -0.00553 3.14095 0.00180 -0.00045 -3.13960 3.13948 -0.00305 -0.00230 3.13835 3.13877 -0.00317 0.00374 -3.13820 -0.00207 3.13991 3.13514 -0.00607 -3.14062 -0.00024 0.00132 -3.14149 3.13982 -0.00055 -0.00216 3.14066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.007843 0.001667 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.636041e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 18 19 19 20 20 21 21 13 18 22 8 8 7 10 12 15 10 13 14 23 24 12 18 19 25 26 16 17 27 16 17 28 29 20 21 30 22 31 22 32 1.819 1.8237 1.8189 1.2906 1.2904 1.2876 1.5174 1.5133 1.4859 1.5154 1.4191 1.4202 1.1053 1.1059 1.5166 1.4164 1.419 1.1056 1.1067 1.4042 1.4068 1.0952 1.4102 1.4106 1.0924 1.0924 1.4085 1.4108 1.0957 1.4077 1.0925 1.408 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 6 4 4 5 10 10 13 6 6 6 9 9 23 12 12 18 7 7 7 11 11 25 1 1 9 9 9 17 8 8 16 13 13 15 14 14 15 2 2 11 11 11 21 18 18 22 19 19 22 3 3 20 6 7 8 8 8 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 10 12 5 15 15 13 14 14 9 23 24 23 24 24 18 19 19 11 25 26 25 26 26 9 16 16 17 27 27 16 17 17 15 28 28 15 29 29 11 20 20 21 30 30 22 31 31 22 32 32 20 21 21 111.659 111.6926 124.2864 117.7473 117.9663 122.5387 120.1729 117.2646 109.3527 105.5899 110.3733 109.3134 112.1954 109.7983 122.6738 120.4975 116.8181 109.6627 105.5711 110.2562 109.1991 112.3474 109.575 120.0646 117.3786 122.5568 122.0234 118.4546 119.5212 118.5403 119.258 122.2018 117.7908 122.1625 120.0465 118.161 122.1339 119.7051 120.0764 117.0401 122.8824 122.1737 118.7311 119.0948 117.8587 120.9187 121.2226 118.3785 120.9946 120.6268 118.7232 119.389 121.8878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 7 6 6 6 4 4 5 5 13 13 13 14 14 14 10 10 14 14 10 10 13 13 18 18 18 19 19 19 12 12 19 19 12 12 18 18 1 1 9 9 9 9 27 27 8 8 17 17 8 8 16 16 2 2 11 11 11 11 30 30 18 18 31 31 19 19 32 6 6 6 6 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 10 10 10 12 12 12 15 15 15 15 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 12 9 23 24 11 25 26 16 17 16 17 6 23 24 6 23 24 1 16 1 16 17 27 17 27 7 25 26 7 25 26 2 20 2 20 21 30 21 30 15 28 15 28 15 29 15 29 13 28 13 28 14 29 14 29 22 31 22 31 22 32 22 32 3 21 3 21 3 20 3 -179.576 -126.6275 115.8608 -2.7416 -127.4307 115.0472 -3.2192 179.868 -0.1416 -0.1144 179.8761 87.2399 -157.6144 -35.5672 -90.9374 24.2082 146.2554 1.2545 -178.7427 179.4819 -0.5153 178.6164 -1.0507 0.3449 -179.3222 82.4637 -162.3052 -40.5202 -96.3163 18.9147 140.6997 1.2118 -179.1754 -179.966 -0.3533 179.1511 -0.5994 0.3018 -179.4487 -179.6357 0.2217 0.3615 -179.781 -0.0348 -179.9804 179.6289 -0.3167 179.9647 0.1042 -0.0254 -179.886 179.8774 -0.1756 -0.1325 179.8145 179.8387 -0.1805 0.2149 -179.8043 -0.1179 179.903 179.6317 -0.3473 -179.9422 -0.0123 0.0771 -179.993 179.8957 -0.0337 -0.1252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.5276999999998 AuxInfo=1/0/N:19,14,21,17,20,16,12,10,11,9,22,15,18,13,3,2,1,7,6,8,4,5/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,21.1,22.1/rA:32ClClClO1O1N2N2NC3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s4s5;;s6s9;;s7s11;s1s9;s9;s8;s13s15;s14s15;s2s11;s11;s18;s19;s3s20s21;s10;s10;s12;s12;s14;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.529087 0.000000 7.199071 5.356686 0.000000 6.234320 7.545160 11.383545 0.000000 5.213469 7.466515 10.345019 2.163864 0.000000 3.774866 3.835334 7.501627 6.983943 7.075647 0.000000 3.894808 3.761033 6.629098 8.000875 7.859306 1.244083 0.000000 5.156797 7.017680 10.469832 1.219689 1.219112 6.396122 7.311460 0.000000 2.715720 5.014178 8.579090 4.961236 4.966884 2.414779 3.374599 4.282271 0.000000 3.078531 5.050891 8.370927 6.435299 6.449953 1.493104 2.319540 5.788705 1.506632 0.000000 5.060055 2.715671 4.516335 9.135695 8.774119 3.355997 2.418071 8.402743 5.222078 4.573656 0.000000 5.103428 3.079154 6.021924 8.808903 8.743623 2.322236 1.492208 8.189353 4.588677 3.698810 1.505791 0.000000 1.716316 5.227122 8.112696 4.715062 4.129242 3.358745 4.003569 3.760718 1.406681 2.546242 5.452390 5.191286 0.000000 4.007875 5.355246 9.542729 4.129229 4.725872 3.145663 4.311786 3.767807 1.405089 2.516513 6.083502 5.317715 2.418013 0.000000 3.971558 6.058679 9.639149 2.312901 2.314305 4.960296 5.892626 1.482581 2.799704 4.306188 7.170009 6.852484 2.402936 2.412640 0.000000 2.672117 5.762656 8.683661 3.571973 2.734912 4.556255 5.268474 2.488318 2.446607 3.833796 6.468192 6.322493 1.396390 2.811443 1.401026 0.000000 4.510825 5.873415 10.041593 2.736372 3.575904 4.392127 5.502220 2.491982 2.434934 3.806252 7.007964 6.421405 2.794773 1.394264 1.403065 2.444384 0.000000 5.245700 1.721331 3.979632 8.648744 8.242520 3.960449 3.352947 7.939139 5.427183 5.153547 1.403464 2.545295 5.481869 6.144681 6.870562 6.243043 6.832285 0.000000 5.412479 4.007741 3.988109 10.202687 9.634978 4.308304 3.158748 9.374042 6.095233 5.315884 1.405798 2.516983 6.178674 7.127863 8.131007 7.256176 8.082785 2.412627 0.000000 5.775726 2.675464 2.690477 9.303650 8.646401 5.226520 4.557289 8.522121 6.439042 6.284149 2.449223 3.836419 6.235986 7.218423 7.590978 6.854617 7.762686 1.398187 2.810820 0.000000 5.921960 4.511855 2.695122 10.775502 9.993113 5.490531 4.405849 9.883133 7.011459 6.412483 2.437847 3.808482 6.857146 8.075887 8.756004 7.793366 8.890593 2.790816 1.395862 2.442569 0.000000 6.079601 3.967308 1.721856 10.348367 9.521207 5.854802 4.959321 9.478215 7.146542 6.817887 2.794496 4.300139 6.869059 8.098525 8.496886 7.597378 8.731047 2.394189 2.406139 1.395554 1.398234 0.000000 4.063426 5.834950 9.374667 6.755511 7.037755 2.106323 2.989873 6.258547 2.170618 1.118426 5.362369 4.264099 3.397191 2.693409 4.806162 4.564576 4.055334 6.033383 6.104701 7.240733 7.294450 7.777786 0.000000 2.636119 5.617922 8.201706 7.078363 6.806564 2.205753 2.497362 6.303171 2.187307 1.116920 4.681871 3.988887 2.722718 3.419596 4.845594 4.099022 4.590385 5.399350 5.140381 6.399156 6.172042 6.717889 1.778807 0.000000 5.885795 4.071181 6.488226 9.790390 9.769239 3.010491 2.101902 9.189413 5.383123 4.273921 2.169535 1.118104 6.071638 6.113692 7.814305 7.278669 7.308244 3.399390 2.689032 4.569578 4.054043 4.800200 4.645910 4.448754 0.000000 5.670885 2.642519 6.530586 8.519361 8.684727 2.501283 2.204314 8.032192 4.700544 3.993164 2.183761 1.116448 5.441375 5.145378 6.756529 6.441862 6.184358 2.724359 3.415214 4.101384 4.587764 4.836929 4.444998 4.546330 1.780149 0.000000 4.877388 5.564027 10.055392 4.795359 5.690413 3.141609 4.382082 4.645568 2.162977 2.709583 6.261430 5.276621 3.409444 1.092906 3.404451 3.904184 2.155715 6.428301 7.359429 7.622346 8.426163 8.523359 2.502820 3.739900 5.951793 4.972740 0.000000 2.829018 6.265142 8.580562 3.911742 2.433178 5.416245 5.973914 2.702950 3.445272 4.723259 6.932683 6.991592 2.178348 3.909293 2.173284 1.097897 3.437379 6.615230 7.598671 7.020994 7.959367 7.680144 5.521620 4.812928 7.964397 7.189051 5.001993 0.000000 5.606818 6.446238 10.897029 2.426718 3.906744 5.174752 6.341171 2.698274 3.432858 4.688018 7.811261 7.154121 3.890937 2.172293 2.168187 3.431922 1.096276 7.580042 8.960555 8.535643 9.791489 9.583765 4.770207 5.548320 8.017466 6.780433 2.499486 4.333711 0.000000 5.638889 4.876850 4.850874 10.721388 10.191304 4.399738 3.162158 9.890962 6.292490 5.295455 2.162553 2.709832 6.479672 7.377231 8.571798 7.675471 8.449681 3.403657 1.092010 3.902721 2.155977 3.397427 5.960450 4.990922 2.492922 3.734008 7.535094 8.065726 9.342279 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5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22403 0.97464 1.00926 1.09136 0.92597 1.79291 1.80250 1.79346 0.22762 0.22680 0.22775 0.80379 0.92622 0.80883 0.72589 0.91297 0.75152 0.74382 1.22404 0.97456 1.00940 1.08990 0.92674 1.79212 1.80356 1.79324 0.22779 0.22681 0.22777 0.79251 0.93863 0.80610 0.72023 0.94249 0.74850 0.74381 1.22405 0.97435 1.00997 1.08842 0.92444 1.79668 1.78938 1.80290 0.22756 0.22787 0.22714 0.84917 0.75934 0.92728 0.81878 0.65324 0.95054 1.13260 0.85893 0.98274 0.90674 1.04129 1.31661 0.99106 0.27523 0.40809 0.26635 1.13260 0.85893 0.98269 0.90622 1.25701 0.98855 1.10400 0.40247 0.21394 0.33278 1.16001 0.83004 0.91204 0.83314 0.92135 0.77987 1.13154 -0.07220 0.24613 0.27774 1.16001 0.83005 0.91213 0.83039 0.92193 0.77340 1.13764 -0.07714 0.24877 0.27744 1.15949 0.83052 0.90160 0.55678 1.00321 1.00126 0.97999 0.20032 0.14404 0.18532 1.17437 0.81391 0.76083 0.34213 0.86540 0.88543 0.84429 0.01857 -0.25044 -0.04246 1.17429 0.81406 0.73199 0.72918 0.86235 0.91452 0.88448 0.11336 0.17788 0.18900 1.17432 0.81397 0.75589 0.32494 0.86615 0.88106 0.86419 0.03134 -0.20057 -0.08531 1.17429 0.81406 0.73215 0.72813 0.86832 0.90423 0.88723 0.13070 0.15154 0.20700 1.17434 0.81382 0.74420 0.70721 0.84005 0.94303 0.82464 0.08908 0.09875 0.12305 1.17437 0.81402 0.75574 0.54277 0.85591 0.93206 0.83688 0.07017 0.19349 0.12650 1.17437 0.81396 0.76965 0.35700 0.83628 0.86214 0.88789 0.01558 -0.10422 0.01091 1.17433 0.81399 0.75198 0.54454 0.85122 0.94128 0.84082 0.11539 0.16771 0.16014 1.17435 0.81404 0.75376 0.55496 0.88837 0.88994 0.85035 0.18027 0.08882 0.19186 1.17436 0.81382 0.74751 0.69132 0.82220 0.94974 0.82856 0.09445 0.12020 0.10660 1.17438 0.81403 0.75757 0.52830 0.84712 0.92039 0.85316 0.09834 0.17317 0.15145 1.17432 0.81403 0.75023 0.49843 0.85407 0.91660 0.86956 0.05459 0.13473 0.13636 1.17434 0.81408 0.75220 0.50347 0.88112 0.88833 0.86543 0.19542 -0.01165 0.16747 1.17438 0.81398 0.75667 0.60510 0.85709 0.83599 0.90476 0.08432 -0.01449 0.11398 0.50458 0.25371 0.50195 0.25828 0.50535 0.25638 0.50273 0.25971 0.51376 0.22800 0.50102 0.19409 0.50562 0.20822 0.51529 0.23232 0.50834 0.21221 0.51281 0.22744 -2.8788 4.9578 -1.0189 5.8229 -162.0091 -145.9829 -146.9756 10.6371 -1.4966 -0.6344 -10.3532 5.6730 4.6802 10.6371 -1.4966 -0.6344 8.9852 164.8545 -10.9501 16.7367 165.4229 -48.3395 46.6491 36.5468 -0.7151 13.1571 -11689.1318 -2429.3552 -1526.7357 176.9301 359.8355 -7.2918 35.8286 367.7050 57.4709 -2415.5655 -2039.3691 -634.1470 73.3775 90.3281 -23.3674 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 0 348.5276999999998 AuxInfo=1/0/N:19,14,21,17,20,16,12,10,11,9,22,15,18,13,3,2,1,7,6,8,4,5/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,21.1,22.1/rA:32ClClClO1O1N2N2NC3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s4s5;;s6s9;;s7s11;s1s9;s9;s8;s13s15;s14s15;s2s11;s11;s18;s19;s3s20s21;s10;s10;s12;s12;s14;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.366031 0.000000 7.057809 5.532731 0.000000 6.399943 7.408010 12.106608 0.000000 5.301373 6.852702 10.767473 2.281937 0.000000 3.666931 3.593425 7.755835 7.154508 7.146939 0.000000 3.674781 3.579754 6.819875 8.201677 7.924873 1.287563 0.000000 5.246629 6.596106 11.011791 1.290645 1.290387 6.470369 7.399521 0.000000 2.812312 4.589504 8.960924 5.046973 5.043953 2.474400 3.426571 4.311753 0.000000 3.159570 4.672143 8.644899 6.527425 6.532929 1.517372 2.324306 5.826724 1.515355 0.000000 4.755929 2.814478 4.654645 9.520791 8.925918 3.434481 2.476824 8.632550 5.383637 4.658681 0.000000 4.800013 3.163680 6.171073 9.052333 8.793590 2.321242 1.513264 8.292776 4.648568 3.704727 1.516636 0.000000 1.819031 4.420356 8.363091 4.788207 4.169681 3.324519 3.952255 3.766974 1.419090 2.573600 5.462539 5.110320 0.000000 4.114938 5.281483 10.117405 4.183196 4.798163 3.328386 4.499961 3.778701 1.420162 2.544888 6.431812 5.557792 2.424279 0.000000 4.073794 5.619130 10.148388 2.378932 2.381439 5.034222 5.977839 1.485884 2.825885 4.340857 7.391757 6.950985 2.409824 2.417022 0.000000 2.762249 4.985445 9.003461 3.645594 2.766575 4.556490 5.258649 2.489775 2.475955 3.872340 6.529941 6.285384 1.404222 2.826447 1.410249 0.000000 4.635767 5.772323 10.679288 2.777592 3.653658 4.557424 5.688132 2.499271 2.472823 3.851621 7.372768 6.659375 2.817083 1.406821 1.410581 2.469558 0.000000 4.541503 1.823738 4.087871 8.931962 8.170082 3.928984 3.285309 8.007424 5.408270 5.070219 1.416394 2.574052 5.212283 6.396308 6.922039 6.039612 7.102205 0.000000 5.511452 4.112855 4.100442 10.795646 10.066653 4.548722 3.383670 9.849315 6.496338 5.631249 1.418973 2.549121 6.512944 7.643118 8.598904 7.628553 8.629704 2.415193 0.000000 5.133643 2.765017 2.784039 9.691307 8.658437 5.254536 4.538650 8.690330 6.499300 6.268093 2.481156 3.879128 6.061732 7.535583 7.737952 6.743829 8.114935 1.408469 2.822504 0.000000 6.021451 4.633259 2.793559 11.461754 10.496961 5.740050 4.609486 10.441113 7.444654 6.737277 2.477036 3.859707 7.229148 8.637772 9.293970 8.220971 9.504073 2.810091 1.410778 2.461308 0.000000 5.833078 4.076042 1.818850 10.936582 9.831097 6.008435 5.056589 9.893382 7.422673 6.989283 2.835809 4.352227 7.008707 8.566669 8.886362 7.804497 9.251689 2.412155 2.420910 1.407721 1.407956 0.000000 4.201675 5.531087 9.615648 6.801477 7.122470 2.103705 2.986518 6.274522 2.150791 1.105300 5.420518 4.256970 3.437845 2.644208 4.815534 4.608540 4.039312 5.963731 6.357020 7.224924 7.558222 7.915062 0.000000 2.772494 5.088066 8.359172 7.166484 6.900453 2.166530 2.383563 6.345290 2.187579 1.105912 4.651969 3.894656 2.785222 3.413618 4.883484 4.163184 4.614796 5.155905 5.399720 6.225027 6.430640 6.771641 1.809084 0.000000 5.632900 4.225948 6.610539 9.983915 9.803672 2.978243 2.100099 9.258865 5.408477 4.252815 2.150638 1.105561 5.993790 6.289162 7.877868 7.235992 7.485995 3.446538 2.632770 4.620142 4.035645 4.823355 4.607240 4.348463 0.000000 5.236768 2.833442 6.684436 8.659672 8.596648 2.378439 2.162061 8.012893 4.641122 3.893538 2.191223 1.106734 5.209081 5.307530 6.729869 6.253054 6.334561 2.813378 3.397399 4.187700 4.606168 4.893980 4.350077 4.363530 1.807487 0.000000 4.978836 5.767708 10.710980 4.845704 5.771490 3.399014 4.646113 4.662934 2.167595 2.725893 6.710936 5.632777 3.415593 1.095201 3.413016 3.921611 2.167258 6.840940 7.914720 8.081920 9.025376 9.074840 2.394776 3.701713 6.225545 5.302544 0.000000 2.905503 5.297975 8.798742 3.972406 2.425661 5.377542 5.914716 2.691296 3.472366 4.762744 6.902352 6.879173 2.190525 3.918698 2.173695 1.092424 3.451751 6.263714 7.917301 6.753033 8.334723 7.787521 5.579746 4.895032 7.863390 6.911757 5.013878 0.000000 5.727628 6.553548 11.635747 2.438564 3.980947 5.382200 6.579253 2.700586 3.470748 4.736645 8.262444 7.474846 3.909249 2.192601 2.170343 3.449299 1.092442 7.986926 9.556685 9.022970 10.462764 10.200022 4.746045 5.564562 8.267816 7.043696 2.527706 4.337911 0.000000 6.016524 4.982981 4.960022 11.385694 10.763488 4.723725 3.492437 10.471033 6.817705 5.750123 2.169971 2.737349 6.992884 7.959800 9.148444 8.210338 9.062299 3.410348 1.095693 3.918179 2.166594 3.413169 6.335430 5.450877 2.377501 3.680218 8.119314 8.577982 9.974856 0.000000 5.389599 2.882030 2.923782 9.452960 8.305269 5.875567 5.327983 8.450563 6.817577 6.815521 3.467561 4.754785 6.227392 7.769342 7.657968 6.692107 8.168212 2.181430 3.914998 1.092502 3.452854 2.183955 7.809161 6.833889 5.583719 4.909183 8.399731 6.574624 9.042609 5.010674 0.000000 6.826676 5.726195 2.929105 12.478115 11.459877 6.637231 5.441017 11.434159 8.359923 7.572393 3.466999 4.733423 8.142016 9.592078 10.276524 9.162276 10.493947 3.903145 2.184784 3.449287 1.093062 2.178343 8.355655 7.168664 4.722252 5.539183 9.961829 9.245563 11.468278 2.506536 4.353680 0.000000 0.3865177 0.0982788 0.0888423 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= 239 239 239 239 239 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 13530 NPrTT= 67650 LenC2= 10752 LenP2D= 32781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.37D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 239 239 239 239 239 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2232.39877518328 -2232.56789029804 -0.169115114754 -2232.81260094785 -0.244710649817 -2232.77434384670 0.038257101152 -2232.80853065118 -0.034186804474 -2232.84794916360 -0.039418512425 -2232.85346989311 -0.005520729507 -2232.85378538115 -0.000315488038 -2232.85382554796 -0.000040166814 -2232.85382883648 -0.000003288522 -2232.85389907971 -0.000070243225 -2232.85390139017 -0.000002310460 -2232.85389970908 0.000001681085 -2232.85390161796 -0.000001908878 -2232.85390187455 -0.000000256591 -2232.85390188299 -0.000000008435 -2232.85390188401 -0.000000001020 -2232.85390188403 -0.000000000022 -2232.85390188404 -0.000000000015 -2232.85390188 19 2.226495924228e+03 -9.373385656604e+03 2.861413448400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230870 IEndB= 230870 NGot= 402653184 MDV= 402508915 LenX= 402508915 LenY= 402438778 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13260504e+00 1.95055776e+00 -4.00870682e-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 17 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.034140046 -0.011826357 -0.032727023 0.034521255 -0.000483248 0.032816355 -0.025447534 -0.038141528 -0.004065915 0.065874795 0.024947817 0.065532630 -0.008755723 -0.085225103 -0.045760971 0.038326309 0.008753672 0.027902291 -0.039720086 -0.000823941 -0.027766219 -0.047170025 0.049504603 -0.016620646 -0.000581347 0.010083980 -0.004819022 0.002401721 0.010015330 -0.014638713 -0.001225371 0.010597881 0.000485027 -0.003476379 0.013117380 0.012063146 0.023441041 0.006235996 0.021970183 0.000192195 0.003229056 0.003716496 -0.007345598 0.007855305 -0.001998974 0.004314515 -0.012247220 -0.001590510 0.012536501 0.000039746 0.010825258 -0.021759134 -0.001388643 -0.019666222 -0.000772140 0.003205018 -0.003351970 0.001062893 -0.003843252 0.002422064 -0.005546655 0.002350967 -0.007458332 0.013365461 0.020330260 0.001970804 -0.001692383 -0.007042962 0.005025102 -0.003485711 -0.002245213 0.007709408 0.002884020 -0.007315437 -0.003319134 0.004354482 -0.002804688 -0.006979094 -0.000363439 0.001380224 -0.000638887 0.000944085 0.002698719 0.001734801 -0.000923877 -0.001627907 -0.001668645 -0.000133573 0.002022367 -0.000416502 0.000065045 -0.000490760 0.000458764 -0.001745296 -0.000862062 -0.001145552 0.085225103 0.020298839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2232.88567991189 -2232.88570117311 -0.000021261213 -2232.88570126555 -0.000000092448 -2232.88570126411 0.000000001442 -2232.88570132770 -0.000000063582 -2232.88570133162 -0.000000003928 -2232.88570133257 -0.000000000948 -2232.88570133274 -0.000000000167 -2232.88570133275 -0.000000000008 -2232.88570133 9 2.225094103452e+03 -9.341787219564e+03 2.846597981392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230870 IEndB= 230870 NGot= 402653184 MDV= 402508915 LenX= 402508915 LenY= 402438778 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725840 -100.719787 -100.718195 -18.810097 -18.810079 -14.221030 -14.067713 -14.066464 -9.999903 -9.991912 -9.990639 -9.989427 -9.966924 -9.955734 -9.953248 -9.952495 -9.951384 -9.950347 -9.949425 -9.944217 -9.941321 -9.939614 -9.204772 -9.198743 -9.197179 -7.030694 -7.024556 -7.023063 -7.016854 -7.016206 -7.010867 -7.010273 -7.009185 -7.008757 -1.119655 -0.967416 -0.964584 -0.849184 -0.841541 -0.806123 -0.800336 -0.776229 -0.766982 -0.740418 -0.707938 -0.706250 -0.695814 -0.663092 -0.624868 -0.590918 -0.582833 -0.561631 -0.546398 -0.529221 -0.505700 -0.482613 -0.478497 -0.477169 -0.467849 -0.459470 -0.449240 -0.442622 -0.433874 -0.430288 -0.418429 -0.415822 -0.410516 -0.404045 -0.396244 -0.378533 -0.376000 -0.368773 -0.356364 -0.350005 -0.342937 -0.328885 -0.322313 -0.315242 -0.313504 -0.293323 -0.289898 -0.286061 -0.280944 -0.278489 -0.271502 -0.265762 -0.251951 -0.248110 -0.247930 -0.237171 -0.199531 -0.149068 -0.109810 -0.078806 -0.069841 -0.068174 -0.063041 -0.047116 -0.038250 -0.007398 0.052389 0.054780 0.057480 0.085722 0.094673 0.098458 0.102127 0.113435 0.114467 0.121929 0.128272 0.132053 0.136375 0.137266 0.142451 0.147162 0.151717 0.165081 0.169087 0.184715 0.188028 0.206639 0.209010 0.225900 0.242463 0.249052 0.251499 0.267280 0.269493 0.273436 0.281208 0.282447 0.290277 0.295510 0.306500 0.308267 0.315976 0.319168 0.325083 0.329421 0.335740 0.336389 0.338727 0.345346 0.349875 0.355501 0.358608 0.363061 0.372610 0.381168 0.383320 0.387350 0.394076 0.398636 0.403037 0.410531 0.419401 0.427005 0.437126 0.460281 0.465981 0.482286 0.493065 0.507904 0.508803 0.511945 0.519149 0.526060 0.533286 0.537808 0.557176 0.559001 0.580191 0.584231 0.590224 0.600278 0.612579 0.627323 0.631671 0.655050 0.664927 0.666905 0.672204 0.678595 0.688171 0.691455 0.698343 0.707818 0.723439 0.731036 0.742464 0.756683 0.765813 0.774826 0.805859 0.820146 0.829462 0.841988 0.864142 0.882857 0.887216 0.898559 0.909792 0.921742 0.943785 0.970418 0.975576 0.990782 1.000153 1.016404 1.035436 1.063938 1.081570 1.107124 1.112256 1.148290 1.154847 1.168867 1.181142 1.199662 1.267272 1.275398 1.319415 1.341914 1.376701 1.397080 1.406288 1.443178 1.534880 1.735866 5.858711 5.868707 5.877408 5.888543 5.893020 5.894445 5.900333 5.915264 5.930500 8.761410 8.830723 8.861564 22.225744 22.250696 22.481365 22.496265 22.540962 22.545626 22.583466 22.596813 22.628572 22.639519 22.652793 22.663050 22.741226 22.751737 31.310615 31.332381 31.509407 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-0.19563 -0.64099 0.08311 0.35862 0.51832 0.46947 0.36839 -0.12822 0.28471 1.25893 -0.70623 -0.08067 -0.38685 0.11594 -0.27217 -0.19793 0.11308 0.19605 -0.36323 0.38060 0.67105 0.27610 -1.47227 -0.25707 -0.56971 -0.92025 0.88625 -0.59757 -0.88396 -0.44253 0.74370 -0.14384 0.35907 -0.26794 -1.76017 1.66199 -0.87971 -0.97072 1.13188 -1.03176 -1.25418 1.22339 0.88273 1.12660 -2.17177 0.96658 0.03297 0.00571 0.00105 0.02261 0.02685 -0.09315 0.02301 -0.00686 -0.01251 0.01052 -0.02536 -0.22119 -0.06437 0.13264 -0.03805 -0.05531 -0.12905 0.01839 -0.02203 -0.10875 -0.03119 -0.03910 0.00413 -0.00461 0.01104 -0.00709 0.01779 0.07150 -0.01026 -0.00116 0.00358 -0.00033 0.00042 -0.04446 -0.01153 0.02945 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22400 0.97499 1.00961 1.09291 0.93142 1.78955 1.80113 1.79654 0.22827 0.22717 0.22800 0.75591 0.90555 0.84187 0.70311 0.90880 0.85413 0.74384 1.22400 0.97488 1.00979 1.09126 0.93215 1.78734 1.80315 1.79682 0.22851 0.22708 0.22801 0.72708 0.93039 0.84504 0.66979 0.95266 0.86245 0.74384 1.22401 0.97467 1.01030 1.09008 0.92760 1.79551 1.78927 1.80264 0.22790 0.22830 0.22762 0.83094 0.75246 0.91865 0.82201 0.70041 0.97081 1.13277 0.85881 0.99224 0.93054 0.98162 1.31044 0.99198 0.26503 0.42042 0.31702 1.13277 0.85881 0.99236 0.93028 1.27662 0.91414 1.09342 0.42395 0.20581 0.37138 1.16018 0.82990 0.92309 0.86203 0.89513 0.77144 1.11004 -0.04956 0.25165 0.26745 1.16018 0.82991 0.92249 0.86078 0.89669 0.76574 1.11637 -0.05454 0.25507 0.26416 1.15967 0.83047 0.89543 0.64383 0.97613 0.97110 0.96081 0.17498 0.11346 0.24810 1.17441 0.81394 0.76139 0.36494 0.87896 0.89139 0.80641 -0.04161 -0.30040 0.06549 1.17430 0.81405 0.73442 0.72641 0.86075 0.91717 0.87971 0.10980 0.19334 0.18257 1.17436 0.81401 0.75667 0.34710 0.88413 0.88250 0.82557 -0.07407 -0.23588 0.04203 1.17431 0.81405 0.73479 0.72177 0.86928 0.90166 0.88478 0.12678 0.16170 0.20592 1.17448 0.81381 0.74094 0.75310 0.80016 0.92953 0.80815 0.06407 0.02582 0.18408 1.17440 0.81404 0.75553 0.55557 0.86887 0.94487 0.79683 0.04904 0.19353 0.16645 1.17441 0.81400 0.77006 0.36486 0.83883 0.87252 0.85923 -0.04327 -0.15969 0.10871 1.17435 0.81400 0.75444 0.54923 0.85962 0.96635 0.79987 0.09745 0.16608 0.16905 1.17437 0.81405 0.75535 0.55843 0.91258 0.89751 0.80792 0.17537 0.08050 0.19928 1.17450 0.81381 0.74447 0.73641 0.77554 0.94224 0.81286 0.05526 0.06346 0.17585 1.17441 0.81405 0.75702 0.54225 0.87611 0.92659 0.80368 0.06613 0.19206 0.19707 1.17435 0.81405 0.75280 0.51077 0.86807 0.93120 0.82878 0.00244 0.14303 0.17321 1.17437 0.81411 0.75370 0.51427 0.91427 0.88438 0.82176 0.18346 -0.03322 0.19563 1.17451 0.81400 0.75253 0.64639 0.85262 0.81965 0.85956 0.02779 -0.02110 0.16943 0.51023 0.25127 0.50430 0.24340 0.51042 0.25369 0.50481 0.24413 0.51298 0.23702 0.50138 0.18707 0.50570 0.20333 0.51368 0.24372 0.50646 0.20958 0.51048 0.22743 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 Cl Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H -0.016802 -0.034249 -0.037020 -0.200879 -0.199548 -0.021359 -0.016852 0.026020 0.585074 -0.592521 0.583580 -0.595039 -0.294147 -0.319117 0.400351 -0.350437 -0.375363 -0.294413 -0.349393 -0.198697 -0.222733 -0.095371 0.238504 0.252299 0.235888 0.251063 0.249998 0.311549 0.290974 0.242596 0.283961 0.262083 0.00000 -1.20680563e+00 2.20487322e+00 -4.86176061e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0674 5.6042 -1.2357 6.5072 -161.7842 -145.4764 -149.9819 9.6273 -3.6153 -0.3056 -9.3700 6.9377 2.4323 9.6273 -3.6153 -0.3056 -23.3043 183.7132 -10.7254 19.9826 200.9719 -59.2531 53.1730 43.1964 -7.0938 17.2109 -12788.2267 -2464.7158 -1068.4991 89.1589 124.3646 -46.7425 86.2792 168.0384 97.4699 -2584.3865 -2181.1056 -576.4126 106.3613 12.8071 -48.8314 0 -2232.8857013 7.169E-9 3.123E-6 -6.9663747,5.1580253,1.8083494,7.1576417,-2.687914,-0.2271916 C01 [X(C14H10Cl3N3O2)] -1.2068056 2.2048732 -0.4861761 @ -0.000007389 0.000003904 0.000003310 -0.000000547 -0.000001470 0.000001464 0.000002577 0.000000040 0.000004562 -0.000000419 -0.000001633 -0.000006898 0.000000830 0.000000720 -0.000004493 0.000005508 -0.000001112 0.000002519 -0.000008511 -0.000002311 -0.000003340 0.000004403 0.000003345 -0.000005298 0.000001984 0.000003291 -0.000002721 0.000000896 -0.000001334 -0.000003156 0.000000835 -0.000005363 0.000002188 -0.000002134 0.000005371 0.000009082 0.000003283 0.000003293 -0.000004172 -0.000002145 -0.000000985 -0.000003380 -0.000003163 0.000003333 -0.000004230 0.000000705 -0.000003059 -0.000004039 0.000001798 0.000001109 -0.000003181 0.000005894 -0.000000693 -0.000000250 -0.000000136 -0.000001238 0.000004465 -0.000000245 -0.000001241 0.000003500 -0.000000956 -0.000001377 0.000004654 0.000000511 -0.000001634 0.000004015 -0.000001978 0.000001168 -0.000000639 -0.000001591 0.000000238 0.000001219 -0.000000249 -0.000001323 0.000001857 0.000000372 -0.000001092 0.000000960 -0.000001399 0.000000709 -0.000002680 0.000000643 0.000001384 -0.000003245 0.000000645 0.000000340 -0.000004613 -0.000001388 -0.000000899 0.000004657 0.000001858 -0.000000728 0.000001734 -0.000000493 -0.000000756 0.000006151 348.5276999999998 AuxInfo=1/0/N:19,14,21,17,20,16,12,10,11,9,22,15,18,13,3,2,1,7,6,8,4,5/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,21.1,22.1/rA:32ClClClO1O1N2N2NC3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s4s5;;s6s9;;s7s11;s1s9;s9;s8;s13s15;s14s15;s2s11;s11;s18;s19;s3s20s21;s10;s10;s12;s12;s14;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000293201 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H10Cl3N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.5276999999998 0 1 AuxInfo=1/0/N:19,14,21,17,20,16,12,10,11,9,22,15,18,13,3,2,1,7,6,8,4,5/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,21.1,22.1/rA:32ClClClO1O1N2N2NC3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s4s5;;s6s9;;s7s11;s1s9;s9;s8;s13s15;s14s15;s2s11;s11;s18;s19;s3s20s21;s10;s10;s12;s12;s14;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19299.inp" -scrdir="/scratch/" chk=000293201-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000293201 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 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000159 0.000047 0.090008 0.030557 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.463312e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2037.2094859073 264 604 264 91 91 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 32 32 32 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 0 348.5276999999998 AuxInfo=1/0/N:19,14,21,17,20,16,12,10,11,9,22,15,18,13,3,2,1,7,6,8,4,5/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,21.1,22.1/rA:32ClClClO1O1N2N2NC3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s4s5;;s6s9;;s7s11;s1s9;s9;s8;s13s15;s14s15;s2s11;s11;s18;s19;s3s20s21;s10;s10;s12;s12;s14;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.366030 0.000000 7.057809 5.532731 0.000000 6.399942 7.408010 12.106608 0.000000 5.301373 6.852702 10.767474 2.281937 0.000000 3.666930 3.593424 7.755835 7.154507 7.146939 0.000000 3.674780 3.579754 6.819875 8.201676 7.924873 1.287563 0.000000 5.246629 6.596106 11.011792 1.290645 1.290387 6.470368 7.399520 0.000000 2.812312 4.589504 8.960924 5.046972 5.043954 2.474399 3.426570 4.311753 0.000000 3.159570 4.672143 8.644899 6.527424 6.532929 1.517371 2.324305 5.826724 1.515355 0.000000 4.755929 2.814478 4.654645 9.520791 8.925919 3.434481 2.476824 8.632550 5.383637 4.658681 0.000000 4.800013 3.163680 6.171073 9.052332 8.793590 2.321242 1.513264 8.292775 4.648567 3.704727 1.516635 0.000000 1.819031 4.420356 8.363091 4.788207 4.169681 3.324519 3.952254 3.766974 1.419090 2.573600 5.462539 5.110320 0.000000 4.114938 5.281483 10.117405 4.183196 4.798163 3.328385 4.499961 3.778701 1.420162 2.544887 6.431812 5.557792 2.424279 0.000000 4.073793 5.619130 10.148388 2.378932 2.381439 5.034222 5.977839 1.485883 2.825885 4.340857 7.391757 6.950985 2.409824 2.417022 0.000000 2.762249 4.985445 9.003462 3.645593 2.766575 4.556490 5.258649 2.489775 2.475956 3.872340 6.529942 6.285385 1.404222 2.826448 1.410249 0.000000 4.635766 5.772323 10.679288 2.777592 3.653658 4.557423 5.688132 2.499271 2.472824 3.851621 7.372768 6.659375 2.817083 1.406821 1.410582 2.469558 0.000000 4.541503 1.823738 4.087871 8.931961 8.170083 3.928983 3.285309 8.007424 5.408269 5.070218 1.416393 2.574051 5.212283 6.396308 6.922038 6.039613 7.102205 0.000000 5.511453 4.112855 4.100441 10.795646 10.066654 4.548722 3.383671 9.849315 6.496338 5.631249 1.418973 2.549121 6.512944 7.643118 8.598904 7.628553 8.629704 2.415192 0.000000 5.133643 2.765017 2.784039 9.691307 8.658438 5.254536 4.538651 8.690330 6.499300 6.268093 2.481156 3.879128 6.061732 7.535583 7.737952 6.743829 8.114935 1.408469 2.822504 0.000000 6.021450 4.633259 2.793559 11.461753 10.496961 5.740049 4.609486 10.441112 7.444653 6.737277 2.477036 3.859707 7.229147 8.637772 9.293969 8.220971 9.504073 2.810091 1.410778 2.461308 0.000000 5.833078 4.076042 1.818850 10.936582 9.831098 6.008435 5.056589 9.893382 7.422673 6.989283 2.835809 4.352227 7.008708 8.566669 8.886362 7.804498 9.251689 2.412156 2.420909 1.407721 1.407956 0.000000 4.201675 5.531088 9.615649 6.801477 7.122471 2.103706 2.986518 6.274522 2.150791 1.105301 5.420519 4.256971 3.437845 2.644208 4.815535 4.608541 4.039312 5.963731 6.357021 7.224925 7.558222 7.915062 0.000000 2.772495 5.088066 8.359173 7.166484 6.900453 2.166530 2.383563 6.345290 2.187578 1.105912 4.651969 3.894656 2.785222 3.413618 4.883484 4.163185 4.614796 5.155905 5.399720 6.225028 6.430640 6.771642 1.809084 0.000000 5.632900 4.225948 6.610539 9.983914 9.803673 2.978243 2.100099 9.258864 5.408476 4.252815 2.150637 1.105561 5.993790 6.289161 7.877867 7.235992 7.485994 3.446537 2.632771 4.620142 4.035645 4.823355 4.607240 4.348462 0.000000 5.236768 2.833442 6.684436 8.659672 8.596648 2.378439 2.162061 8.012893 4.641122 3.893538 2.191223 1.106734 5.209081 5.307530 6.729869 6.253054 6.334561 2.813378 3.397400 4.187700 4.606168 4.893981 4.350077 4.363530 1.807486 0.000000 4.978835 5.767708 10.710980 4.845703 5.771490 3.399014 4.646112 4.662934 2.167595 2.725893 6.710936 5.632777 3.415593 1.095201 3.413016 3.921611 2.167258 6.840939 7.914720 8.081921 9.025375 9.074840 2.394776 3.701712 6.225545 5.302544 0.000000 2.905503 5.297975 8.798743 3.972405 2.425661 5.377541 5.914716 2.691295 3.472366 4.762743 6.902353 6.879173 2.190525 3.918697 2.173694 1.092424 3.451751 6.263715 7.917301 6.753033 8.334723 7.787522 5.579746 4.895032 7.863390 6.911758 5.013878 0.000000 5.727627 6.553548 11.635747 2.438564 3.980948 5.382200 6.579253 2.700586 3.470748 4.736644 8.262444 7.474846 3.909249 2.192601 2.170344 3.449299 1.092442 7.986926 9.556686 9.022970 10.462763 10.200023 4.746045 5.564562 8.267816 7.043696 2.527706 4.337911 0.000000 6.016524 4.982981 4.960022 11.385694 10.763488 4.723725 3.492437 10.471032 6.817704 5.750122 2.169971 2.737348 6.992884 7.959800 9.148444 8.210338 9.062299 3.410347 1.095694 3.918179 2.166594 3.413169 6.335430 5.450877 2.377501 3.680218 8.119314 8.577982 9.974856 0.000000 5.389599 2.882030 2.923782 9.452960 8.305269 5.875566 5.327983 8.450563 6.817577 6.815520 3.467561 4.754784 6.227392 7.769342 7.657968 6.692107 8.168212 2.181430 3.914997 1.092501 3.452854 2.183955 7.809161 6.833889 5.583719 4.909184 8.399731 6.574624 9.042609 5.010674 0.000000 6.826676 5.726195 2.929105 12.478115 11.459877 6.637231 5.441017 11.434158 8.359923 7.572393 3.466999 4.733422 8.142016 9.592077 10.276523 9.162276 10.493947 3.903145 2.184783 3.449287 1.093062 2.178343 8.355656 7.168664 4.722252 5.539183 9.961828 9.245564 11.468278 2.506536 4.353680 0.000000 C14H10Cl3N3O2 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 0 348.5276999999998 AuxInfo=1/0/N:19,14,21,17,20,16,12,10,11,9,22,15,18,13,3,2,1,7,6,8,4,5/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,21.1,22.1/rA:32ClClClO1O1N2N2NC3CC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s4s5;;s6s9;;s7s11;s1s9;s9;s8;s13s15;s14s15;s2s11;s11;s18;s19;s3s20s21;s10;s10;s12;s12;s14;s16;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3865178 0.0982788 0.0888423 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= 13530 NPrTT= 67650 LenC2= 10752 LenP2D= 32781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.37D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 239 239 239 239 239 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2232.43777029882 -2232.59744997273 -0.159679673908 -2232.82240541604 -0.224955443311 -2232.73260971483 0.089795701215 -2232.74807667409 -0.015466959268 -2232.88336064173 -0.135283967631 -2232.88499930876 -0.001638667030 -2232.88533451988 -0.000335211128 -2232.88544562846 -0.000111108572 -2232.88545240513 -0.000006776675 -2232.88574351903 -0.000291113897 -2232.88574358105 -0.000000062024 -2232.88573268081 0.000010900238 -2232.88574576777 -0.000013086958 -2232.88574657299 -0.000000805220 -2232.88574658115 -0.000000008161 -2232.88574658222 -0.000000001067 -2232.88574658243 -0.000000000213 -2232.88574658242 0.000000000013 -2232.88574658 19 2.225093954053e+03 -9.341786911612e+03 2.846597725070e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231298 IEndB= 231298 NGot= 402653184 MDV= 402508487 LenX= 402508487 LenY= 402438350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.59D-14 1.01D-09 XBig12= 7.37D+02 1.25D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.59D-14 1.01D-09 XBig12= 3.28D+02 5.84D+00. 96 vectors produced by pass 2 Test12= 1.59D-14 1.01D-09 XBig12= 1.27D+00 1.40D-01. 96 vectors produced by pass 3 Test12= 1.59D-14 1.01D-09 XBig12= 2.21D-03 4.51D-03. 91 vectors produced by pass 4 Test12= 1.59D-14 1.01D-09 XBig12= 5.98D-07 7.22D-05. 24 vectors produced by pass 5 Test12= 1.59D-14 1.01D-09 XBig12= 7.09D-11 1.07D-06. 3 vectors produced by pass 6 Test12= 1.59D-14 1.01D-09 XBig12= 1.96D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 502 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.942 6.697 222.337 58.781 -7.087 133.237 543.781 0.997 480.943 176.251 -39.524 267.452 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3446.800S 2018-04-24T04:55:38.000+02:00 -100.72584 -100.71977 -100.71820 -18.81010 -18.81008 -14.22103 -14.06771 -14.06646 -9.99991 -9.99192 -9.99064 -9.98943 -9.96693 -9.95574 -9.95325 -9.95249 -9.95139 -9.95035 -9.94943 -9.94422 -9.94132 -9.93962 -9.20477 -9.19873 -9.19718 -7.03070 -7.02455 -7.02307 -7.01686 -7.01621 -7.01085 -7.01026 -7.00919 -7.00876 -1.11966 -0.96742 -0.96459 -0.84919 -0.84154 -0.80612 -0.80034 -0.77623 -0.76698 -0.74042 -0.70794 -0.70625 -0.69582 -0.66309 -0.62487 -0.59092 -0.58283 -0.56163 -0.54640 -0.52922 -0.50571 -0.48261 -0.47850 -0.47717 -0.46785 -0.45947 -0.44924 -0.44262 -0.43388 -0.43029 -0.41843 -0.41582 -0.41052 -0.40405 -0.39625 -0.37854 -0.37601 -0.36877 -0.35637 -0.35001 -0.34294 -0.32889 -0.32232 -0.31524 -0.31351 -0.29332 -0.28990 -0.28606 -0.28094 -0.27849 -0.27150 -0.26576 -0.25196 -0.24811 -0.24793 -0.23718 -0.19953 -0.14907 -0.10981 -0.07881 -0.06984 -0.06818 -0.06304 -0.04711 -0.03826 -0.00740 0.05238 0.05477 0.05748 0.08572 0.09467 0.09845 0.10212 0.11343 0.11446 0.12192 0.12826 0.13204 0.13637 0.13726 0.14244 0.14715 0.15171 0.16508 0.16909 0.18471 0.18803 0.20662 0.20898 0.22589 0.24242 0.24903 0.25147 0.26728 0.26948 0.27341 0.28119 0.28243 0.29026 0.29552 0.30650 0.30825 0.31594 0.31915 0.32507 0.32940 0.33575 0.33639 0.33871 0.34533 0.34985 0.35549 0.35856 0.36303 0.37260 0.38115 0.38333 0.38738 0.39406 0.39861 0.40306 0.41052 0.41940 0.42700 0.43712 0.46029 0.46598 0.48229 0.49305 0.50790 0.50882 0.51192 0.51916 0.52607 0.53328 0.53782 0.55719 0.55900 0.58019 0.58424 0.59023 0.60028 0.61260 0.62733 0.63168 0.65506 0.66495 0.66691 0.67220 0.67859 0.68819 0.69144 0.69835 0.70782 0.72344 0.73104 0.74248 0.75671 0.76583 0.77486 0.80588 0.82017 0.82947 0.84199 0.86414 0.88287 0.88722 0.89857 0.90979 0.92174 0.94379 0.97041 0.97557 0.99081 1.00013 1.01642 1.03542 1.06395 1.08157 1.10712 1.11225 1.14830 1.15482 1.16885 1.18113 1.19966 1.26728 1.27539 1.31940 1.34192 1.37672 1.39707 1.40629 1.44316 1.53487 1.73585 5.85873 5.86867 5.87740 5.88853 5.89301 5.89444 5.90032 5.91524 5.93052 8.76142 8.83072 8.86158 22.22574 22.25069 22.48136 22.49626 22.54095 22.54562 22.58346 22.59681 22.62856 22.63952 22.65279 22.66304 22.74122 22.75173 31.31061 31.33238 31.50941 41.43873 41.54514 217.65645 217.73894 217.77366 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 Cl Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H -0.016787 -0.034277 -0.037019 -0.200864 -0.199539 -0.021349 -0.016766 0.026055 0.584986 -0.592561 0.583490 -0.595192 -0.294145 -0.319119 0.400198 -0.350483 -0.375274 -0.294389 -0.349297 -0.198604 -0.222778 -0.095362 0.238538 0.252317 0.235923 0.251114 0.250030 0.311566 0.290978 0.242590 0.283936 0.262084 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl O O N N N C C C C C C C C C C C C C C -0.016787 -0.034277 -0.037019 -0.200864 -0.199539 -0.021349 -0.016766 0.026055 0.584986 -0.101707 0.583490 -0.108155 -0.294145 -0.069089 0.400198 -0.038917 -0.084295 -0.294389 -0.106706 0.085332 0.039305 -0.095362 0.00000 1.14216539e+00 2.28145455e+00 2.11021226e-01 3.07941928e+02 6.69747213e+00 2.22337189e+02 5.87808747e+01 -7.08723618e+00 1.33236929e+02 -3.5453 0.0004 0.0008 0.0015 0.4905 6.8999 10.9228 13.9478 23.6345 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1339 13.8528 23.6192 39.6090 42.4341 57.6733 97.5694 116.0857 164.1638 164.8864 167.6165 177.8964 190.5991 220.7715 236.7869 256.7413 300.6059 302.8539 334.2004 339.4514 371.7230 409.1993 422.3073 435.8652 436.7618 447.9003 472.6355 510.3449 526.2652 551.6022 582.3865 633.1372 645.8139 680.7942 692.1586 695.8331 724.7115 729.6540 770.2892 814.1273 824.7370 846.8274 850.7413 867.6450 892.5555 918.3683 923.1217 952.6396 970.4813 985.6011 1022.1331 1028.6504 1031.9051 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