Gaussian 09 GINC-KIMIK2132 CBGUSER 000032686 EM64L-G09RevD.01 30-Apr-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 270.4820999999999 0 1 AuxInfo=1/0/N:11,16,10,8,9,14,13,12,15,1,2,3,4,7,6,5/E:(10,11,12)/CRV:6.3,7.3,8.3,14.2,15.2,16.2/rA:29ClClClNN2N2N2CCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s10;s4s5s6;s5s7;s6s7;s1s2s3s13;s14;s8;s8;s9;s9;s10;s10;s4;s11;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11689.inp" -scrdir="/scratch/" chk=000032686.chk nprocshared=8 mem=31GB #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 000032686 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 35 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 11 13 14 16 16 16 15 15 15 9 12 23 12 13 12 14 13 14 9 10 17 18 19 20 11 21 22 24 25 26 15 16 27 28 29 1.8106 1.8086 1.8098 1.443 1.3861 1.0136 1.3544 1.3428 1.3544 1.3428 1.3428 1.3428 1.5264 1.5307 1.0975 1.0978 1.0965 1.0967 1.5208 1.0962 1.096 1.0946 1.0945 1.0947 1.4907 1.4905 1.094 1.0945 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 12 12 13 9 9 9 10 10 17 4 4 4 8 8 19 8 8 8 11 11 21 10 10 10 24 24 25 4 4 5 5 5 7 6 6 7 1 1 1 2 2 3 14 14 14 27 27 28 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 23 23 13 14 14 10 17 18 17 18 18 8 19 20 19 20 20 11 21 22 21 22 22 24 25 26 25 26 26 5 6 6 7 15 15 7 16 16 2 3 13 3 13 13 27 28 29 28 29 29 123.7325 119.5131 116.7534 114.3331 114.3403 113.3699 112.6772 109.5034 109.213 109.5199 109.3246 106.4069 110.7708 109.868 109.7624 109.4236 109.1594 107.7998 111.4154 109.8105 109.7632 109.0874 109.3963 107.2728 110.9846 110.2471 111.0195 108.0881 108.3219 108.0738 117.6506 117.6469 124.7025 126.6324 116.6843 116.6833 126.6217 116.69 116.6883 105.5582 107.8719 110.8311 105.7819 115.7409 110.6163 109.7273 110.8241 110.8057 108.7028 108.6882 108.029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 23 23 23 9 9 23 23 13 13 12 12 14 14 12 12 14 14 13 13 10 10 10 17 17 17 18 18 18 9 9 9 17 17 17 18 18 18 8 8 8 21 21 21 22 22 22 5 5 5 7 7 7 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 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 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 12 12 12 12 12 12 13 13 12 12 14 14 13 13 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 8 19 20 8 19 20 5 6 5 6 4 6 7 15 4 5 7 16 5 15 6 16 4 19 20 4 19 20 4 19 20 11 21 22 11 21 22 11 21 22 24 25 26 24 25 26 24 25 26 1 2 3 1 2 3 27 28 29 27 28 29 177.4627 -61.5242 56.849 -2.9128 118.1003 -123.5265 -0.0068 179.9992 -179.6409 0.3652 179.9793 -0.0272 0.0317 -179.9753 -179.9915 0.015 -0.0046 179.9901 -0.0226 179.9844 0.0078 -179.9869 -178.0881 60.6363 -57.1168 59.7601 -61.5155 -179.2687 -56.392 -177.6676 64.5793 177.3018 56.3284 -61.3676 -60.5556 178.471 60.775 55.669 -65.3044 176.9996 60.1228 179.8528 -60.4125 -178.4819 -58.7518 60.9829 -61.4212 58.3088 178.0435 -119.9921 0.143 120.4067 60.0016 -179.8634 -59.5996 -89.9861 30.0701 149.9876 90.0091 -149.9347 -30.0172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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 29 29 29 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= 9045 NPrTT= 43737 LenC2= 7541 LenP2D= 23175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.20D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00107 0.00354 0.00405 0.00475 0.01098 0.01393 0.01876 0.02012 0.02266 0.02420 0.02467 0.03437 0.03581 0.03632 0.03694 0.04445 0.04865 0.04879 0.05468 0.05566 0.05593 0.07072 0.07331 0.08186 0.08337 0.08985 0.10151 0.11004 0.12103 0.12218 0.12724 0.15466 0.15994 0.16002 0.16015 0.16111 0.16165 0.16560 0.16713 0.21676 0.21853 0.21999 0.22061 0.22241 0.23808 0.25011 0.25062 0.25108 0.25269 0.25665 0.26304 0.26729 0.27180 0.29360 0.29618 0.30137 0.31307 0.33925 0.33967 0.34043 0.34060 0.34107 0.34131 0.34177 0.34246 0.34280 0.34285 0.34336 0.34432 0.35532 0.37027 0.37884 0.45375 0.45632 0.47796 0.51352 0.52819 0.55451 0.57054 0.57683 RFO step: Lambda=-7.90910701D-08. 1 2 3 0.00130605 0.00000168 0.00000000 0.00000162 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 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 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 3.53741 3.49089 3.51688 2.78906 2.56892 1.93176 2.61569 2.55444 2.61637 2.56917 2.57111 2.60863 2.91008 2.92158 2.09735 2.09595 2.09285 2.08993 2.91629 2.09456 2.09464 2.09048 2.08791 2.09039 2.90470 2.83932 2.08735 2.07759 2.08745 2.16380 2.09330 2.02598 1.98992 2.01571 2.00474 1.95274 1.91540 1.91357 1.90460 1.90753 1.86802 1.92971 1.91031 1.90271 1.92910 1.93261 1.85785 1.96483 1.90590 1.90609 1.91318 1.91353 1.85717 1.93899 1.94219 1.93875 1.88067 1.87981 1.88072 2.06025 2.04932 2.17362 2.21294 2.05562 2.01444 2.16944 2.07030 2.04345 1.89423 1.89739 1.88862 1.89411 1.97004 1.91817 1.91957 1.92826 1.91931 1.91797 1.86021 1.91739 3.05462 -1.09949 0.92617 -0.10267 2.02641 -2.23111 -0.00508 3.13664 -3.13153 0.01018 -3.13762 0.00384 0.00008 3.12004 3.13669 -0.00477 0.00189 -3.13995 -0.00259 -3.12298 0.00149 -3.13986 3.13368 1.01567 -1.03874 1.01684 -1.10117 3.12761 -1.03023 3.13496 1.08054 -3.14158 1.01244 -1.01183 -1.01852 3.13551 1.11123 1.01885 -1.11032 -3.13459 1.04623 -3.14140 -1.04594 -3.11191 -1.01636 1.07911 -1.07930 1.01626 3.11172 -1.96232 0.13430 2.25135 1.16009 -3.02647 -0.90943 -2.12395 -0.00361 2.11582 1.01742 3.13775 -1.02600 0.00002 -0.00001 0.00006 -0.00004 0.00000 0.00001 -0.00009 0.00007 0.00011 -0.00002 -0.00008 0.00004 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 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 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00010 -0.00046 0.00048 -0.00014 0.00004 0.00001 -0.00022 0.00023 0.00009 -0.00019 -0.00022 0.00023 0.00007 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00004 0.00006 -0.00002 -0.00003 0.00001 0.00011 -0.00012 -0.00004 0.00006 -0.00001 0.00001 -0.00005 -0.00001 0.00004 0.00000 0.00001 0.00002 0.00005 0.00006 -0.00007 -0.00004 -0.00003 -0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00005 0.00001 0.00001 0.00002 0.00013 -0.00015 0.00002 0.00003 -0.00017 0.00015 -0.00006 0.00020 -0.00014 0.00009 -0.00017 0.00005 0.00001 0.00017 -0.00016 -0.00010 0.00007 0.00000 -0.00016 -0.00008 0.00027 -0.00012 -0.00016 -0.00012 0.00007 0.00002 0.00006 -0.00001 0.00015 -0.00018 -0.00002 -0.00011 -0.00028 0.00008 0.00019 0.00009 0.00026 -0.00005 -0.00014 0.00010 -0.00001 -0.00012 -0.00002 0.00028 0.00025 0.00035 0.00026 0.00023 0.00033 0.00028 0.00024 0.00035 -0.00022 -0.00021 -0.00024 -0.00025 -0.00024 -0.00027 -0.00021 -0.00020 -0.00023 0.00040 0.00042 0.00042 0.00040 0.00041 0.00042 0.00040 0.00041 0.00042 -0.00035 -0.00009 -0.00008 -0.00025 0.00000 0.00002 0.00265 0.00243 0.00281 0.00256 0.00234 0.00272 -0.00011 0.00013 0.00014 -0.00008 -0.00001 0.00001 -0.00007 0.00001 0.00015 0.00006 -0.00004 -0.00005 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00005 0.00000 0.00004 0.00006 -0.00010 -0.00002 -0.00009 0.00004 0.00002 -0.00001 -0.00005 0.00003 0.00000 0.00000 0.00001 0.00003 0.00005 0.00001 -0.00006 -0.00003 0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00005 -0.00010 0.00005 0.00001 0.00006 -0.00006 0.00002 -0.00011 0.00010 0.00000 -0.00001 0.00017 -0.00001 0.00004 -0.00019 0.00008 -0.00005 -0.00003 -0.00004 0.00016 -0.00012 0.00002 0.00005 0.00006 0.00011 0.00015 0.00016 0.00022 -0.00001 0.00012 -0.00010 -0.00007 0.00018 -0.00014 0.00004 0.00009 -0.00015 0.00008 -0.00009 0.00009 -0.00009 -0.00005 0.00012 0.00027 0.00022 0.00029 0.00023 0.00017 0.00025 0.00025 0.00020 0.00027 -0.00015 -0.00013 -0.00015 -0.00013 -0.00011 -0.00012 -0.00010 -0.00009 -0.00010 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00006 -0.00004 -0.00004 -0.00156 -0.00142 -0.00155 -0.00140 -0.00126 -0.00139 0.00098 0.00095 0.00075 0.00081 0.00079 0.00059 -0.00001 -0.00033 0.00062 -0.00022 0.00003 0.00002 -0.00029 0.00025 0.00024 -0.00013 -0.00026 0.00017 0.00011 -0.00004 0.00001 0.00003 0.00003 0.00004 0.00006 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00004 0.00002 0.00003 -0.00003 0.00005 0.00017 -0.00022 -0.00006 -0.00003 0.00003 0.00002 -0.00006 -0.00005 0.00007 0.00000 0.00002 0.00003 0.00009 0.00011 -0.00007 -0.00010 -0.00006 -0.00003 0.00002 0.00006 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00007 0.00002 0.00002 0.00004 0.00019 -0.00025 0.00007 0.00003 -0.00012 0.00009 -0.00004 0.00008 -0.00004 0.00009 -0.00017 0.00022 0.00000 0.00021 -0.00035 -0.00002 0.00002 -0.00003 -0.00019 0.00008 0.00015 -0.00010 -0.00010 -0.00006 0.00018 0.00017 0.00021 0.00021 0.00014 -0.00006 -0.00013 -0.00018 -0.00010 -0.00006 0.00023 0.00019 0.00011 0.00003 -0.00024 0.00019 -0.00010 -0.00017 0.00010 0.00055 0.00047 0.00064 0.00049 0.00040 0.00058 0.00053 0.00044 0.00062 -0.00037 -0.00034 -0.00039 -0.00038 -0.00035 -0.00040 -0.00032 -0.00028 -0.00034 0.00038 0.00040 0.00041 0.00037 0.00040 0.00040 0.00034 0.00037 0.00038 -0.00191 -0.00151 -0.00163 -0.00165 -0.00126 -0.00137 0.00362 0.00338 0.00356 0.00337 0.00313 0.00331 3.53740 3.49056 3.51749 2.78884 2.56895 1.93177 2.61541 2.55469 2.61661 2.56904 2.57086 2.60880 2.91019 2.92154 2.09736 2.09598 2.09288 2.08996 2.91635 2.09457 2.09465 2.09049 2.08792 2.09041 2.90466 2.83927 2.08737 2.07762 2.08742 2.16385 2.09347 2.02576 1.98987 2.01568 2.00476 1.95276 1.91534 1.91351 1.90467 1.90753 1.86804 1.92975 1.91040 1.90282 1.92903 1.93251 1.85780 1.96480 1.90593 1.90615 1.91316 1.91350 1.85717 1.93898 1.94219 1.93868 1.88069 1.87982 1.88076 2.06043 2.04907 2.17368 2.21297 2.05550 2.01453 2.16940 2.07038 2.04341 1.89432 1.89722 1.88884 1.89411 1.97025 1.91782 1.91955 1.92828 1.91928 1.91778 1.86028 1.91754 3.05452 -1.09959 0.92611 -0.10249 2.02658 -2.23090 -0.00487 3.13678 -3.13159 0.01006 -3.13780 0.00374 0.00002 3.12027 3.13688 -0.00466 0.00192 -3.14019 -0.00240 -3.12308 0.00132 -3.13976 3.13423 1.01614 -1.03810 1.01732 -1.10077 3.12818 -1.02970 3.13540 1.08116 3.14123 1.01210 -1.01222 -1.01890 3.13516 1.11083 1.01853 -1.11060 -3.13493 1.04661 -3.14099 -1.04553 -3.11154 -1.01596 1.07951 -1.07895 1.01663 3.11209 -1.96423 0.13279 2.24972 1.15843 -3.02773 -0.91080 -2.12032 -0.00023 2.11938 1.02079 3.14088 -1.02269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000018 0.007048 0.001306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.100861e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 11 13 14 16 16 16 15 15 15 9 12 23 12 13 12 14 13 14 9 10 17 18 19 20 11 21 22 24 25 26 15 16 27 28 29 1.8719 1.8473 1.8611 1.4759 1.3594 1.0222 1.3842 1.3518 1.3845 1.3595 1.3606 1.3804 1.5399 1.546 1.1099 1.1091 1.1075 1.1059 1.5432 1.1084 1.1084 1.1062 1.1049 1.1062 1.5371 1.5025 1.1046 1.0994 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 12 12 12 13 9 9 9 10 10 17 4 4 4 8 8 19 8 8 8 11 11 21 10 10 10 24 24 25 4 4 5 5 5 7 6 6 7 1 1 1 2 2 3 14 14 14 27 27 28 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 23 23 13 14 14 10 17 18 17 18 18 8 19 20 19 20 20 11 21 22 21 22 22 24 25 26 25 26 26 5 6 6 7 15 15 7 16 16 2 3 13 3 13 13 27 28 29 28 29 29 123.9767 119.9374 116.0803 114.0141 115.4917 114.8629 111.8839 109.7443 109.6393 109.1257 109.2935 107.0298 110.5644 109.4529 109.0171 110.5292 110.7304 106.4471 112.5766 109.2002 109.2109 109.617 109.6373 106.408 111.0958 111.2792 111.0823 107.7544 107.705 107.7572 118.0434 117.4176 124.539 126.7919 117.7784 115.4191 124.2998 118.6192 117.081 108.5313 108.7126 108.2099 108.5245 112.8747 109.9033 109.9834 110.4814 109.9683 109.8915 106.582 109.8583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 23 23 23 9 9 23 23 13 13 12 12 14 14 12 12 14 14 13 13 10 10 10 17 17 17 18 18 18 9 9 9 17 17 17 18 18 18 8 8 8 21 21 21 22 22 22 5 5 5 7 7 7 6 6 6 7 7 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 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 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 9 9 9 9 9 9 12 12 12 12 12 12 13 13 12 12 14 14 13 13 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 8 19 20 8 19 20 5 6 5 6 4 6 7 15 4 5 7 16 5 15 6 16 4 19 20 4 19 20 4 19 20 11 21 22 11 21 22 11 21 22 24 25 26 24 25 26 24 25 26 1 2 3 1 2 3 27 28 29 27 28 175.0166 -62.9959 53.0657 -5.8826 116.1049 -127.8334 -0.2909 179.716 -179.4234 0.5835 -179.7723 0.2202 0.0046 178.7649 179.7191 -0.2736 0.1083 -179.9058 -0.1481 -178.9337 0.0854 -179.9006 179.5465 58.1938 -59.5155 58.2606 -63.0921 179.1986 -59.0276 179.6197 61.9104 180.0007 58.0087 -57.9738 -58.3567 179.6513 63.6688 58.3755 -63.6165 -179.599 59.9447 -179.9887 -59.9277 -178.2994 -58.2329 61.8282 -61.8392 58.2273 178.2883 -112.4328 7.695 128.9928 66.468 -173.4042 -52.1064 -121.6932 -0.2071 121.2276 58.2937 179.7798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.4820999999999 AuxInfo=1/0/N:11,16,10,8,9,14,13,12,15,1,2,3,4,7,6,5/E:(10,11,12)/CRV:6.3,7.3,8.3,14.2,15.2,16.2/rA:29ClClClNN2N2N2CCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s10;s4s5s6;s5s7;s6s7;s1s2s3s13;s14;s8;s8;s9;s9;s10;s10;s4;s11;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882064 0.000000 2.926612 2.885662 0.000000 5.934418 4.977271 5.933531 0.000000 3.718580 2.911080 3.718106 2.344820 0.000000 5.104449 5.218020 5.098427 2.344763 2.399420 0.000000 3.125289 4.036410 3.116082 4.092729 2.399551 2.399527 0.000000 7.760236 6.175940 7.786289 2.444270 4.316319 4.769668 6.438228 0.000000 6.280718 4.734597 6.282857 1.443033 2.816014 3.699802 5.039085 1.526391 0.000000 8.454009 6.516221 8.497266 3.812147 5.271494 6.154640 7.569272 1.530735 2.544532 0.000000 9.911974 8.033661 9.987106 4.964140 6.686646 7.281092 8.912206 2.521136 3.889069 1.520837 0.000000 4.779717 4.260161 4.777008 1.386139 1.354372 1.354360 2.706590 3.773315 2.495047 5.026246 6.280563 0.000000 2.724040 2.799170 2.719841 3.537854 1.342804 2.680981 1.342764 5.649409 4.157301 6.607073 8.028474 2.266312 0.000000 4.342434 5.037497 4.333730 3.537902 2.681137 1.342829 1.342839 5.980743 4.761304 7.286464 8.498431 2.266414 2.244260 0.000000 1.810637 1.808640 1.809796 4.757898 2.413141 4.171706 2.413096 6.575024 5.049793 7.285753 8.777068 3.631927 1.490725 3.612981 0.000000 5.279252 6.402357 5.268259 4.757710 4.171600 2.413009 2.412995 7.177328 6.089458 8.566003 9.681663 3.631791 3.612756 1.490464 4.826066 0.000000 8.365952 6.774064 8.080406 2.695688 4.742309 4.865507 6.706314 1.097549 2.157108 2.161131 2.766005 4.035615 6.034071 6.125220 7.050541 7.217341 0.000000 7.992335 6.730055 8.334181 2.665301 4.691940 4.812975 6.644167 1.097789 2.153570 2.158810 2.724430 3.987122 5.976337 6.065714 6.993916 7.157214 1.757956 0.000000 6.271159 4.345617 5.836089 2.088135 2.827643 4.068355 5.100663 2.155345 1.096550 2.790746 4.207115 2.818387 4.110604 4.990074 4.827753 6.365210 2.493089 3.059293 0.000000 5.770984 4.267715 6.196829 2.086921 2.765698 4.048694 5.050679 2.152060 1.096681 2.759020 4.156550 2.787074 4.048873 4.956916 4.755330 6.339999 3.059691 2.505483 1.772106 0.000000 8.064421 6.164999 8.412106 4.092244 5.228830 6.359735 7.560618 2.163820 2.764101 1.096182 2.145899 5.165535 6.521928 7.402291 7.065131 8.733429 3.068370 2.525198 3.106356 2.524721 0.000000 8.494888 6.282474 8.221588 4.136341 5.324185 6.426421 7.659991 2.163078 2.802566 1.095994 2.149710 5.237872 6.626625 7.485170 7.182134 8.810952 2.497232 3.065870 2.601478 3.121322 1.765294 0.000000 6.751176 5.973887 6.746672 1.013601 3.245873 2.488376 4.638148 2.543417 2.133264 4.058087 4.956315 2.052727 4.317011 3.817644 5.636919 4.799672 2.528870 2.512819 2.838641 2.863506 4.482234 4.499659 0.000000 10.436524 8.544626 10.267772 5.134732 7.014715 7.388982 9.155495 2.780985 4.216705 2.168765 1.094638 6.486426 8.350570 8.647282 9.185065 9.757383 2.574681 3.071237 4.433170 4.725377 3.064843 2.507261 4.988142 0.000000 10.488894 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3.282422 2.553930 8.014935 6.851267 9.354069 10.518046 4.369852 3.864236 2.139705 4.843945 1.094513 8.146125 7.971370 7.126682 6.966416 9.425453 9.606080 5.717031 10.664361 11.450131 10.501410 1.778243 1.771272 0.000000 0.5233430 0.1933435 0.1548521 -14.01929 -14.01744 -10.07104 -10.02559 -10.01168 -9.99525 -9.93770 -9.90729 -9.90080 -9.89420 -9.88688 -9.19602 -9.19590 -9.19330 -7.02262 -7.02251 -7.02013 -7.00764 -7.00752 -7.00713 -7.00702 -7.00474 -7.00431 -0.98606 -0.90202 -0.88220 -0.85051 -0.83396 -0.76563 -0.76122 -0.73879 -0.69903 -0.67964 -0.66168 -0.60557 -0.58481 -0.55626 -0.53987 -0.52960 -0.49952 -0.45850 -0.45186 -0.44651 -0.44037 -0.42462 -0.41670 -0.40038 -0.39003 -0.38168 -0.37681 -0.35244 -0.35069 -0.34198 -0.32640 -0.32192 -0.30937 -0.30510 -0.29955 -0.29927 -0.29826 -0.29457 -0.29104 -0.26882 -0.26854 -0.25408 -0.23170 -0.22468 -0.22312 -0.10645 -0.06943 -0.05773 -0.02955 -0.00026 0.05509 0.06892 0.07800 0.08703 0.09924 0.10671 0.12327 0.13563 0.13800 0.14370 0.14596 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24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|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 0.74387 1.22397 0.97479 1.01091 1.09358 0.90717 1.79599 1.80332 1.78802 0.22778 0.22702 0.22862 0.83835 0.93381 0.73503 0.78847 0.93612 0.59879 0.74386 1.22397 0.97492 1.01038 1.09624 0.89644 1.79629 1.78763 1.80340 0.22771 0.22860 0.22708 0.84269 0.73101 0.93397 0.75337 0.63049 0.93693 0.74387 1.22397 0.97479 1.01090 1.09368 0.90707 1.79515 1.80342 1.78876 0.22787 0.22701 0.22853 0.82744 0.93514 0.74487 0.77124 0.93713 0.61417 1.15911 0.83118 0.82466 0.69983 0.95625 0.99017 1.17978 0.10487 0.12500 0.45890 1.15967 0.83030 0.88790 0.71633 0.99263 1.08885 0.88280 -0.00714 0.16902 0.29342 1.15969 0.83031 0.88884 0.71703 0.97834 1.09534 0.88713 -0.03129 0.21482 0.29314 1.15971 0.83025 0.89269 0.71755 1.15020 0.92814 0.88147 0.27497 -0.15560 0.27938 1.17425 0.81420 0.72360 0.61966 0.86150 0.89103 0.92834 0.05212 0.16501 0.19200 1.17425 0.81425 0.73469 0.60392 0.85638 0.83690 0.97137 0.03933 0.06794 0.23212 1.17425 0.81428 0.72605 0.59115 0.86592 0.88099 0.93071 0.03921 0.13287 0.19558 1.17421 0.81434 0.72645 0.67242 0.87843 0.92124 0.92517 0.13759 0.21917 0.22178 1.17434 0.81424 0.78383 0.22185 0.88213 0.89401 0.78954 0.01096 0.24688 0.18069 1.17434 0.81410 0.78046 0.22189 0.89366 0.90499 0.77839 0.10443 -0.20080 0.21621 1.17444 0.81407 0.78962 0.30028 0.89227 0.93135 0.72582 0.12682 0.01824 0.19143 1.17462 0.81360 0.69193 1.19848 0.81362 0.87918 0.78520 0.20248 0.21149 0.15652 1.17414 0.81427 0.72895 0.69378 0.93293 0.89278 0.93688 0.19558 0.16839 0.21661 0.51774 0.27307 0.51733 0.27600 0.51664 0.24968 0.51594 0.24958 0.51818 0.27709 0.51832 0.27533 0.49423 0.17458 0.51524 0.27270 0.51527 0.26075 0.51517 0.27231 0.50830 0.24344 0.50953 0.24632 0.50874 0.24070 4.4670 -2.4321 -0.0908 5.0870 -112.0219 -116.3538 -114.8408 5.7574 -0.0824 0.1561 2.3836 -1.9483 -0.4353 5.7574 -0.0824 0.1561 178.0688 -143.8748 -1.5418 39.5220 -59.3980 -1.2446 36.7904 -43.7518 -0.2175 -0.1939 -6593.1160 -2275.6965 -453.2951 328.3169 -9.0057 341.8166 -2.6848 0.6168 2.3066 -1426.0888 -1138.2663 -455.1902 1.5138 1.1810 87.2461 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 0 270.4820999999999 AuxInfo=1/0/N:11,16,10,8,9,14,13,12,15,1,2,3,4,7,6,5/E:(10,11,12)/CRV:6.3,7.3,8.3,14.2,15.2,16.2/rA:29ClClClNN2N2N2CCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s10;s4s5s6;s5s7;s6s7;s1s2s3s13;s14;s8;s8;s9;s9;s10;s10;s4;s11;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.019048 0.000000 3.033627 3.010076 0.000000 5.894514 5.022255 6.101979 0.000000 3.713371 2.935461 3.869085 2.352276 0.000000 5.131828 5.287393 5.189209 2.344836 2.450694 0.000000 3.201559 4.077176 3.085276 4.094898 2.425157 2.422630 0.000000 7.710752 6.244982 8.045946 2.479203 4.344323 4.800304 6.475215 0.000000 6.249031 4.785660 6.516208 1.475906 2.834991 3.738871 5.073888 1.539949 0.000000 8.417031 6.585006 8.778589 3.856646 5.302164 6.200075 7.617190 1.546034 2.556648 0.000000 9.893932 8.125168 10.294896 5.048907 6.751733 7.363880 8.995374 2.569778 3.937339 1.543233 0.000000 4.782889 4.313083 4.927268 1.359413 1.384166 1.384523 2.735509 3.781185 2.503765 5.045321 6.336686 0.000000 2.768586 2.825368 2.788170 3.542514 1.351754 2.720894 1.360574 5.683781 4.184531 6.647995 8.102545 2.294787 0.000000 4.419890 5.128102 4.369049 3.558244 2.755800 1.359547 1.380427 6.035288 4.824077 7.357792 8.604112 2.320668 2.309997 0.000000 1.871917 1.847300 1.861051 4.826630 2.475202 4.257368 2.451366 6.672884 5.137805 7.387331 8.906739 3.716269 1.537099 3.706349 0.000000 5.370203 6.494079 5.242264 4.806852 4.258044 2.462264 2.459989 7.256838 6.176049 8.660463 9.814212 3.708661 3.683411 1.502501 4.910312 0.000000 8.362940 6.862707 8.383445 2.720855 4.792230 4.884137 6.755076 1.109871 2.181292 2.178631 2.796967 4.045783 6.089897 6.174271 7.182468 7.286461 0.000000 7.882754 6.787889 8.548655 2.724979 4.712830 4.861174 6.676516 1.109129 2.179385 2.180257 2.799453 4.005405 5.999203 6.125296 7.063807 7.250108 1.784101 0.000000 6.304570 4.390924 6.126879 2.119798 2.866553 4.115703 5.154160 2.189554 1.107489 2.799703 4.240605 2.841734 4.159620 5.067808 4.945997 6.460574 2.547812 3.103027 0.000000 5.655391 4.281336 6.348316 2.113092 2.727752 4.073974 5.041851 2.190945 1.105942 2.812622 4.250371 2.772490 4.020933 4.995143 4.772692 6.404978 3.105022 2.540253 1.772909 0.000000 7.994821 6.229100 8.662502 4.146770 5.251753 6.419029 7.607577 2.178502 2.779507 1.108394 2.181432 5.191857 6.554987 7.483809 7.145195 8.839881 3.092311 2.530309 3.114896 2.578564 0.000000 8.464024 6.308117 8.497810 4.142100 5.320394 6.433963 7.673656 2.178671 2.779413 1.108434 2.181724 5.220594 6.635172 7.521187 7.259534 8.866986 2.528712 3.093322 2.563588 3.132471 1.775176 0.000000 6.709688 6.024285 6.898392 1.022241 3.260087 2.466049 4.632689 2.590019 2.174661 4.116748 5.059792 2.028507 4.322271 3.814384 5.705760 4.827479 2.540482 2.611908 2.869634 2.918892 4.559403 4.517316 0.000000 10.442165 8.636065 10.593997 5.212582 7.084426 7.460568 9.237720 2.837829 4.265863 2.198694 1.106237 6.537935 8.428770 8.743230 9.327393 9.878228 2.611275 3.165402 4.469542 4.817379 3.108353 2.547984 5.077402 0.000000 10.481085 8.543459 10.889958 5.985241 7.494448 8.323373 9.815549 3.532361 4.751104 2.199979 1.104876 7.222640 8.835938 9.522580 9.505985 10.783384 3.811571 3.814111 4.921831 4.935012 2.526578 2.526876 6.087545 1.786038 0.000000 10.062603 8.577600 10.726853 5.215960 7.032212 7.447237 9.182078 2.837467 4.265537 2.198484 1.106185 6.514451 8.364891 8.710475 9.237572 9.853366 3.163274 2.613927 4.808691 4.474327 2.547356 3.108410 5.114853 1.786533 1.786029 0.000000 5.679328 6.710142 5.006288 5.479760 4.742755 3.195398 2.745783 7.935005 6.802100 9.305379 10.492540 4.343610 4.016889 2.147544 5.077145 1.104577 7.890575 8.043653 6.930043 7.088810 9.531585 9.400748 5.542662 10.500982 11.443070 10.618620 0.000000 6.318937 7.276899 6.234710 4.780433 4.769264 2.543657 3.381038 7.119836 6.232313 8.599621 9.623944 3.921842 4.459250 2.149930 5.812203 1.099411 7.039545 7.029457 6.606827 6.579831 8.869602 8.875092 4.567297 9.607433 10.643899 9.602001 1.804206 0.000000 5.136799 6.758928 5.463309 5.473998 4.743163 3.192585 2.748972 7.900344 6.798140 9.277857 10.444561 4.340745 4.019828 2.147393 5.072448 1.104631 8.040748 7.797806 7.161533 6.874838 9.349726 9.549684 5.538070 10.592679 11.400625 10.411213 1.771082 1.803884 0.000000 0.5097288 0.1877433 0.1510910 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 43737 LenC2= 7500 LenP2D= 22977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.42D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 200 200 200 200 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1948.59224563396 -1948.58694038653 0.005305247424 -1948.83124167766 -0.244301291125 -1948.84389672525 -0.012655047592 -1948.91586549047 -0.071968765215 -1948.91973095345 -0.003865462978 -1948.92016061370 -0.000429660259 -1948.92024299105 -0.000082377349 -1948.92024795160 -0.000004960548 -1948.92010016237 0.000147789235 -1948.92009950735 0.000000655020 -1948.92010057377 -0.000001066424 -1948.92010068663 -0.000000112858 -1948.92010073874 -0.000000052112 -1948.92010074148 -0.000000002737 -1948.92010074167 -0.000000000188 -1948.92010074167 -0.000000000005 -1948.92010074170 -0.000000000028 -1948.92010074 18 1.943392087977e+03 -7.520332255933e+03 2.169808585877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283798. IVT= 153848 IEndB= 153848 NGot= 4160749568 MDV= 3915162631 LenX= 3915162631 LenY= 3915118090 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.75745520e+00 -9.56862981e-01 -3.57134619e-02 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 17 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015170439 -0.004880762 0.023829817 0.022134163 0.012848083 -0.000796118 -0.016184283 -0.004823845 -0.023278964 -0.030588182 -0.007062094 0.000627539 -0.000308967 0.017727757 0.000446411 0.005937694 -0.012086733 -0.000178569 -0.015562611 0.013575095 -0.000154136 -0.002040897 -0.000885308 0.000324817 0.007892400 0.009086250 0.000166293 -0.002528088 -0.003124854 0.000009899 0.004507268 0.002625921 -0.000290352 0.047099555 -0.003861219 -0.001722311 0.013621418 0.008382869 -0.000749383 -0.009963416 -0.036351590 0.003192652 -0.006990885 0.017199854 0.000178128 -0.003069586 -0.005603972 0.006886594 0.002407697 -0.003980693 -0.006639483 0.001880545 -0.003711118 0.006797784 -0.002499039 0.005980388 -0.004145124 -0.002925425 0.005641427 0.003365048 -0.003369722 0.004920440 0.005029062 -0.002345880 0.004839585 -0.005625471 0.000309104 -0.007524685 0.000037874 0.002941499 -0.004471580 -0.005056501 0.006177108 0.004082228 0.000208078 0.002001638 -0.004082157 0.005624063 -0.002564472 -0.003344654 -0.006495730 0.004478655 -0.003761795 -0.000808623 -0.005276851 0.002647162 -0.000783295 0.047099555 0.010434672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1948.93408353345 -1948.93409507690 -0.000011543444 -1948.93409504799 0.000000028906 -1948.93409522073 -0.000000172743 -1948.93409524338 -0.000000022647 -1948.93409525235 -0.000000008974 -1948.93409525266 -0.000000000303 -1948.93409525267 -0.000000000009 -1948.93409525262 0.000000000041 -1948.93409525 9 1.942403381696e+03 -7.472286662220e+03 2.146513224751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283798. IVT= 153848 IEndB= 153848 NGot= 4160749568 MDV= 3915162631 LenX= 3915162631 LenY= 3915118090 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.716610 -100.715494 -100.715438 -14.048438 -14.025607 -14.020726 -14.015184 -10.077738 -10.028145 -10.012414 -9.998889 -9.947155 -9.914688 -9.907781 -9.901125 -9.893388 -9.195364 -9.194137 -9.194031 -7.022246 -7.020986 -7.020790 -7.007073 -7.006524 -7.005920 -7.005804 -7.005445 -7.005386 -0.967356 -0.895466 -0.863281 -0.835808 -0.817903 -0.756464 -0.755472 -0.735663 -0.693397 -0.673960 -0.652323 -0.603956 -0.583098 -0.553674 -0.537559 -0.520896 -0.496327 -0.450653 -0.440635 -0.438430 -0.437553 -0.415426 -0.409828 -0.396169 -0.388464 -0.379861 -0.372212 -0.356583 -0.353817 -0.339527 -0.324816 -0.318555 -0.311856 -0.306461 -0.297351 -0.296166 -0.293923 -0.290779 -0.284203 -0.272004 -0.268534 -0.257797 -0.227660 -0.224661 -0.221892 -0.105416 -0.083121 -0.073176 -0.037598 -0.014319 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5.907862 5.917033 8.619588 8.695305 8.745024 22.388762 22.426107 22.435363 22.493561 22.527240 22.573166 22.623431 22.625892 22.649391 31.453817 31.486053 31.532222 31.542520 217.498867 217.573169 217.630288 137.016878 137.016929 137.016939 22.045056 22.044601 22.045053 22.044703 15.960990 15.956385 15.955345 15.956706 15.958700 15.957729 15.958925 15.954725 15.957643 21.398252 21.398339 21.398412 20.477942 20.478158 20.478375 20.497928 20.498698 20.497965 20.498041 20.498539 20.498702 1.799313 1.921913 2.068487 2.249101 2.151504 3.123179 3.153374 1.441339 1.604965 1.596801 1.932572 1.616616 1.671553 1.900018 1.528824 1.625628 1.785201 1.045388 1.712718 1.427498 1.441293 1.552178 2.100200 1.019637 1.134762 1.511399 1.114121 1.145605 1.181375 1.259354 1.987443 1.401037 1.374418 1.233687 1.125697 2.184837 2.286513 1.560434 2.356665 2.445539 2.488234 2.631802 1.975341 1.817690 2.049778 2.092976 3.028030 1.891511 2.687386 2.448297 1.303796 2.312459 1.126431 1.101216 1.264493 1.080871 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34.804236 57.404232 57.407570 57.404915 57.414584 57.380630 57.405264 57.387313 57.389662 57.371675 80.073397 80.074478 80.069199 80.070371 561.703715 561.784041 561.847755 1.942403381696D+03 PT2928.100S 2017-04-30T19:54:25.000+02:00 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 Cl Cl Cl N N N N C C C C C C C C C H H H H H H H H H H H H H 0.144398 0.155011 0.144997 -0.329728 -0.013775 -0.033356 0.041224 -0.421697 -0.331148 -0.351023 -0.690811 0.001520 0.312339 0.035657 -0.927131 -0.754316 0.209184 0.206673 0.233680 0.234483 0.204736 0.206355 0.331191 0.212067 0.223983 0.212519 0.248262 0.244156 0.250554 0.00000 -14.02073 -14.01518 -10.07774 -10.02814 -10.01241 -9.99889 -9.94716 -9.91469 -9.90778 -9.90113 -9.89339 -9.19536 -9.19414 -9.19403 -7.02225 -7.02099 -7.02079 -7.00707 -7.00652 -7.00592 -7.00580 -7.00544 -7.00539 -0.96736 -0.89547 -0.86328 -0.83581 -0.81790 -0.75646 -0.75547 -0.73566 -0.69340 -0.67396 -0.65232 -0.60396 -0.58310 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71661 -100.71549 -100.71544 -14.04844 -14.02561 -14.02073 -14.01518 -10.07774 -10.02814 -10.01241 -9.99889 -9.94716 -9.91469 -9.90778 -9.90113 -9.89339 -9.19536 -9.19414 -9.19403 -7.02225 -7.02099 -7.02079 -7.00707 -7.00652 -7.00592 -7.00580 -7.00544 -7.00539 -0.96736 -0.89547 -0.86328 -0.83581 -0.81790 -0.75646 -0.75547 -0.73566 -0.69340 -0.67396 -0.65232 -0.60396 -0.58310 -0.55367 -0.53756 -0.52090 -0.49633 -0.45065 -0.44063 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209 210 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|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 0.74388 1.22396 0.97493 1.01111 1.09507 0.91316 1.79827 1.80327 1.78490 0.22773 0.22725 0.22918 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0.78387 0.23892 0.88160 0.87911 0.78343 0.01063 0.23241 0.18476 1.17441 0.81416 0.77981 0.25706 0.88309 0.88761 0.77216 0.09714 -0.17055 0.21770 1.17454 0.81410 0.79054 0.32064 0.87746 0.91375 0.71687 0.11672 0.00427 0.19785 1.17484 0.81359 0.69980 1.16351 0.78615 0.84796 0.74966 0.18349 0.17683 0.16497 1.17417 0.81429 0.72737 0.71047 0.92719 0.88497 0.93360 0.19314 0.16931 0.21282 0.51243 0.28566 0.51223 0.27942 0.51165 0.25440 0.51105 0.24906 0.51335 0.28479 0.51342 0.28576 0.48905 0.17640 0.51059 0.27906 0.51080 0.26667 0.51057 0.27826 0.50339 0.24959 0.50758 0.24686 0.50335 0.24941 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 Cl Cl Cl N N N N C C C C C C C C C H H H H H H H H H H H H H 0.093437 0.119449 0.107676 -0.328775 -0.034039 -0.073389 0.003046 -0.411501 -0.323464 -0.339186 -0.687564 0.016605 0.287393 0.073249 -0.760804 -0.747322 0.201911 0.208344 0.233944 0.239891 0.201865 0.200818 0.334553 0.210359 0.222524 0.211167 0.247018 0.245558 0.247237 0.00000 1.90369465e+00 -9.97407648e-01 -3.31106209e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8387 -2.5352 -0.0842 5.4633 -111.1394 -116.1595 -115.4063 6.5931 0.0224 -0.0183 3.0957 -1.9245 -1.1712 6.5931 0.0224 -0.0183 190.8490 -146.3242 3.1782 41.1480 -64.1646 -1.6535 38.3934 -43.3768 0.2547 0.4939 -6734.6579 -2307.0415 -477.2018 345.6392 -15.0929 349.3297 0.8529 -24.6996 5.7324 -1460.0677 -1172.6965 -471.0855 1.3810 -9.6057 89.1667 0 -1948.9340953 3.735E-9 3.861E-5 2.3015546,-1.4307877,-0.8707669,4.9018009,0.0166703,-0.0136407 C01 [X(C9H13Cl3N4)] 1.9036947 -0.9974076 -0.0331106 @ -0.000017833 0.000003626 0.000007421 -0.000014429 -0.000007796 -0.000002192 -0.000042920 -0.000008821 -0.000040994 0.000039176 0.000036999 0.000000805 0.000099193 -0.000057741 -0.000005321 -0.000051237 -0.000110428 0.000008055 0.000022000 0.000103090 -0.000003759 0.000034639 0.000008291 0.000001869 -0.000052457 -0.000052912 0.000001661 -0.000021901 -0.000008614 0.000001397 0.000016049 0.000004664 -0.000003097 0.000003055 0.000194680 -0.000003071 -0.000119784 -0.000099712 0.000001803 0.000029161 -0.000040897 0.000000344 0.000086869 0.000012536 0.000036601 -0.000007051 0.000013173 -0.000011612 -0.000003923 -0.000000299 -0.000004143 -0.000003238 -0.000001325 0.000006545 0.000002142 0.000006353 -0.000006959 0.000001073 0.000013590 0.000000131 -0.000000833 0.000008619 0.000000285 0.000002522 0.000005128 -0.000005626 -0.000015114 -0.000013839 -0.000002295 -0.000000908 -0.000000066 -0.000003904 -0.000000977 0.000006860 -0.000001501 -0.000004752 -0.000000985 0.000004898 0.000008839 -0.000005339 0.000003938 0.000006978 -0.000009712 0.000008017 0.000005663 0.000000879 0.000010704 270.4820999999999 AuxInfo=1/0/N:11,16,10,8,9,14,13,12,15,1,2,3,4,7,6,5/E:(10,11,12)/CRV:6.3,7.3,8.3,14.2,15.2,16.2/rA:29ClClClNN2N2N2CCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s10;s4s5s6;s5s7;s6s7;s1s2s3s13;s14;s8;s8;s9;s9;s10;s10;s4;s11;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000032686 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H13Cl3N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.4820999999999 0 1 AuxInfo=1/0/N:11,16,10,8,9,14,13,12,15,1,2,3,4,7,6,5/E:(10,11,12)/CRV:6.3,7.3,8.3,14.2,15.2,16.2/rA:29ClClClNN2N2N2CCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s10;s4s5s6;s5s7;s6s7;s1s2s3s13;s14;s8;s8;s9;s9;s10;s10;s4;s11;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13320.inp" -scrdir="/scratch/" chk=000032686-Freq.chk nprocshared=8 mem=31GB #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 000032686 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 35 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000389 0.000084 0.152682 0.031106 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.561553e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1434.4359592439 210 472 210 73 73 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 29 29 29 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 0 270.4820999999999 AuxInfo=1/0/N:11,16,10,8,9,14,13,12,15,1,2,3,4,7,6,5/E:(10,11,12)/CRV:6.3,7.3,8.3,14.2,15.2,16.2/rA:29ClClClNN2N2N2CCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s10;s4s5s6;s5s7;s6s7;s1s2s3s13;s14;s8;s8;s9;s9;s10;s10;s4;s11;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.019048 0.000000 3.033627 3.010076 0.000000 5.894515 5.022255 6.101979 0.000000 3.713371 2.935461 3.869084 2.352276 0.000000 5.131828 5.287393 5.189209 2.344836 2.450694 0.000000 3.201559 4.077175 3.085275 4.094898 2.425157 2.422631 0.000000 7.710753 6.244982 8.045946 2.479203 4.344323 4.800305 6.475216 0.000000 6.249031 4.785660 6.516208 1.475907 2.834991 3.738871 5.073889 1.539949 0.000000 8.417031 6.585006 8.778589 3.856647 5.302165 6.200075 7.617190 1.546035 2.556648 0.000000 9.893932 8.125168 10.294896 5.048907 6.751733 7.363880 8.995374 2.569778 3.937339 1.543233 0.000000 4.782889 4.313083 4.927268 1.359413 1.384166 1.384522 2.735509 3.781186 2.503766 5.045322 6.336686 0.000000 2.768586 2.825368 2.788169 3.542515 1.351754 2.720894 1.360574 5.683781 4.184532 6.647995 8.102546 2.294787 0.000000 4.419890 5.128101 4.369048 3.558243 2.755799 1.359547 1.380427 6.035288 4.824077 7.357792 8.604112 2.320667 2.309997 0.000000 1.871917 1.847300 1.861052 4.826630 2.475202 4.257367 2.451366 6.672885 5.137805 7.387331 8.906739 3.716269 1.537099 3.706349 0.000000 5.370203 6.494079 5.242264 4.806852 4.258044 2.462265 2.459990 7.256838 6.176050 8.660463 9.814213 3.708661 3.683411 1.502502 4.910312 0.000000 8.362940 6.862707 8.383445 2.720855 4.792231 4.884138 6.755076 1.109871 2.181292 2.178632 2.796967 4.045783 6.089897 6.174271 7.182468 7.286461 0.000000 7.882754 6.787889 8.548655 2.724979 4.712830 4.861174 6.676516 1.109128 2.179385 2.180257 2.799453 4.005405 5.999203 6.125296 7.063807 7.250109 1.784101 0.000000 6.304571 4.390925 6.126879 2.119799 2.866554 4.115703 5.154161 2.189554 1.107489 2.799703 4.240605 2.841735 4.159620 5.067807 4.945997 6.460574 2.547811 3.103026 0.000000 5.655392 4.281336 6.348316 2.113092 2.727753 4.073974 5.041851 2.190945 1.105942 2.812622 4.250371 2.772491 4.020934 4.995143 4.772692 6.404978 3.105022 2.540254 1.772909 0.000000 7.994821 6.229100 8.662501 4.146769 5.251753 6.419029 7.607576 2.178502 2.779506 1.108393 2.181432 5.191856 6.554987 7.483808 7.145195 8.839881 3.092311 2.530309 3.114895 2.578563 0.000000 8.464024 6.308118 8.497810 4.142101 5.320395 6.433963 7.673656 2.178671 2.779412 1.108434 2.181724 5.220594 6.635172 7.521186 7.259534 8.866986 2.528712 3.093322 2.563588 3.132471 1.775175 0.000000 6.709689 6.024285 6.898391 1.022241 3.260087 2.466049 4.632689 2.590020 2.174662 4.116749 5.059792 2.028507 4.322271 3.814383 5.705760 4.827479 2.540482 2.611908 2.869634 2.918892 4.559403 4.517317 0.000000 10.442165 8.636066 10.593997 5.212582 7.084426 7.460568 9.237720 2.837828 4.265863 2.198694 1.106237 6.537935 8.428770 8.743229 9.327393 9.878228 2.611274 3.165402 4.469542 4.817379 3.108353 2.547984 5.077402 0.000000 10.481086 8.543459 10.889958 5.985242 7.494448 8.323373 9.815549 3.532361 4.751104 2.199979 1.104876 7.222640 8.835938 9.522580 9.505985 10.783385 3.811571 3.814111 4.921831 4.935012 2.526578 2.526876 6.087546 1.786039 0.000000 10.062604 8.577600 10.726852 5.215960 7.032212 7.447237 9.182078 2.837466 4.265537 2.198484 1.106185 6.514451 8.364892 8.710475 9.237572 9.853367 3.163273 2.613927 4.808691 4.474327 2.547356 3.108409 5.114853 1.786533 1.786028 0.000000 5.679328 6.710142 5.006288 5.479760 4.742754 3.195398 2.745783 7.935006 6.802100 9.305379 10.492541 4.343610 4.016889 2.147545 5.077146 1.104577 7.890576 8.043653 6.930044 7.088810 9.531585 9.400749 5.542662 10.500982 11.443071 10.618620 0.000000 6.318938 7.276899 6.234711 4.780433 4.769264 2.543657 3.381039 7.119836 6.232313 8.599621 9.623944 3.921842 4.459250 2.149931 5.812204 1.099412 7.039545 7.029457 6.606828 6.579832 8.869602 8.875093 4.567297 9.607433 10.643899 9.602001 1.804207 0.000000 5.136799 6.758928 5.463309 5.473998 4.743163 3.192584 2.748973 7.900344 6.798141 9.277857 10.444561 4.340745 4.019828 2.147394 5.072448 1.104630 8.040748 7.797806 7.161533 6.874838 9.349726 9.549684 5.538070 10.592678 11.400625 10.411213 1.771081 1.803884 0.000000 C9H13Cl3N4 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 0 270.4820999999999 AuxInfo=1/0/N:11,16,10,8,9,14,13,12,15,1,2,3,4,7,6,5/E:(10,11,12)/CRV:6.3,7.3,8.3,14.2,15.2,16.2/rA:29ClClClNN2N2N2CCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s4s8;s8;s10;s4s5s6;s5s7;s6s7;s1s2s3s13;s14;s8;s8;s9;s9;s10;s10;s4;s11;s11;s11;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5097288 0.1877432 0.1510910 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= 9045 NPrTT= 43737 LenC2= 7500 LenP2D= 22977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.42D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 200 200 200 200 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1948.61664824059 -1948.18833218614 0.428316054446 -1948.71259895107 -0.524266764923 -1948.80902076272 -0.096421811655 -1948.88869875089 -0.079677988172 -1948.92925259048 -0.040553839588 -1948.93289461599 -0.003642025510 -1948.93380699199 -0.000912375995 -1948.93385356774 -0.000046575753 -1948.93385682399 -0.000003256248 -1948.93417701159 -0.000320187603 -1948.93417615774 0.000000853849 -1948.93417742818 -0.000001270443 -1948.93417754517 -0.000000116984 -1948.93417760238 -0.000000057208 -1948.93417760794 -0.000000005564 -1948.93417760811 -0.000000000166 -1948.93417760816 -0.000000000057 -1948.93417760817 -0.000000000011 -1948.93417761 19 1.942403018959e+03 -7.472285797612e+03 2.146512641801e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284142. IVT= 154192 IEndB= 154192 NGot= 4160749568 MDV= 3915162287 LenX= 3915162287 LenY= 3915117746 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749064 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138755. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.11D-14 1.11D-09 XBig12= 3.60D+02 1.10D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.11D-14 1.11D-09 XBig12= 1.89D+02 2.60D+00. 87 vectors produced by pass 2 Test12= 1.11D-14 1.11D-09 XBig12= 1.03D+00 1.90D-01. 87 vectors produced by pass 3 Test12= 1.11D-14 1.11D-09 XBig12= 1.76D-03 3.29D-03. 61 vectors produced by pass 4 Test12= 1.11D-14 1.11D-09 XBig12= 6.38D-07 7.02D-05. 15 vectors produced by pass 5 Test12= 1.11D-14 1.11D-09 XBig12= 1.00D-10 1.36D-06. 3 vectors produced by pass 6 Test12= 1.11D-14 1.11D-09 XBig12= 1.69D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 427 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.923 14.648 160.215 0.748 0.727 112.291 355.626 31.207 277.584 2.739 1.949 205.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1116.600S 2017-04-30T19:56:58.000+02:00 -100.71664 -100.71550 -100.71544 -14.04845 -14.02559 -14.02074 -14.01519 -10.07774 -10.02815 -10.01241 -9.99890 -9.94716 -9.91469 -9.90779 -9.90113 -9.89339 -9.19539 -9.19414 -9.19404 -7.02227 -7.02099 -7.02079 -7.00710 -7.00655 -7.00592 -7.00581 -7.00545 -7.00539 -0.96736 -0.89547 -0.86328 -0.83581 -0.81791 -0.75647 -0.75548 -0.73567 -0.69340 -0.67396 -0.65232 -0.60396 -0.58310 -0.55368 -0.53756 -0.52090 -0.49633 -0.45065 -0.44064 -0.43843 -0.43756 -0.41543 -0.40983 -0.39617 -0.38847 -0.37986 -0.37221 -0.35658 -0.35382 -0.33953 -0.32481 -0.31856 -0.31185 -0.30646 -0.29735 -0.29617 -0.29393 -0.29078 -0.28421 -0.27203 -0.26854 -0.25780 -0.22766 -0.22466 -0.22189 -0.10542 -0.08313 -0.07318 -0.03760 -0.01432 0.04942 0.05913 0.07275 0.08219 0.09299 0.10256 0.11812 0.12656 0.13256 0.13376 0.13824 0.15101 0.15966 0.16699 0.17033 0.17565 0.17986 0.18107 0.19136 0.19165 0.21011 0.21938 0.22190 0.22536 0.24757 0.25679 0.25776 0.26733 0.27615 0.28222 0.28385 0.29270 0.30604 0.31470 0.31826 0.32408 0.32553 0.32990 0.35446 0.35682 0.36300 0.36785 0.38564 0.39735 0.42587 0.42981 0.43354 0.43626 0.43748 0.46241 0.47432 0.49063 0.52088 0.52320 0.54137 0.56015 0.57758 0.58698 0.60197 0.60945 0.62214 0.64596 0.65138 0.66180 0.67595 0.69230 0.70823 0.73343 0.74158 0.75178 0.76212 0.77199 0.77964 0.80051 0.83459 0.84034 0.85360 0.88064 0.90277 0.93253 0.94699 0.95903 0.96998 0.97209 1.00751 1.01824 1.02235 1.05925 1.06524 1.08419 1.08597 1.09243 1.10937 1.12800 1.16075 1.17517 1.18656 1.24935 1.26882 1.30842 1.37330 1.45185 1.45939 1.48348 5.85692 5.86018 5.88254 5.89248 5.89421 5.90409 5.90598 5.90788 5.91702 8.61958 8.69530 8.74503 22.38876 22.42611 22.43536 22.49356 22.52724 22.57316 22.62344 22.62589 22.64938 31.45381 31.48605 31.53222 31.54252 217.49886 217.57316 217.63027 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 Cl Cl Cl N N N N C C C C C C C C C H H H H H H H H H H H H H 0.093429 0.119375 0.107723 -0.328846 -0.034000 -0.073422 0.003051 -0.411573 -0.323383 -0.339243 -0.687594 0.016664 0.287383 0.073207 -0.760782 -0.747353 0.201937 0.208372 0.233930 0.239872 0.201895 0.200853 0.334573 0.210373 0.222532 0.211185 0.247027 0.245575 0.247242 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 Cl Cl Cl N N N N C C C C C C C C C 0.093429 0.119375 0.107723 0.005726 -0.034000 -0.073422 0.003051 -0.001265 0.150419 0.063504 -0.043504 0.016664 0.287383 0.073207 -0.760782 -0.007509 0.00000 -2.00230669e+00 7.79376431e-01 -4.77162174e-02 2.07922583e+02 1.46482629e+01 1.60214953e+02 7.47979568e-01 7.26552009e-01 1.12291194e+02 -3.5376 -0.0013 0.0020 0.0028 3.0835 7.9327 8.6160 14.2815 47.4914 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.4908 13.6383 47.4858 60.7994 67.7436 85.5402 103.8485 125.1328 128.4179 161.1791 172.2138 208.6470 217.1068 226.9322 237.7227 240.4845 252.5880 291.4224 313.7551 355.8752 381.2705 429.1220 530.3297 554.7516 568.1204 594.4043 645.7367 650.0553 734.5292 741.4690 754.2959 756.2807 790.9651 823.8601 896.2822 902.0950 936.4272 958.7264 971.5372 1027.2905 1047.7413 1051.2421 1079.8450 1104.8225 1136.2394 1152.8436 1184.0598 1221.7650 1270.6943 1277.3225 1292.6961 1294.6946 1332.7016 1351.5366 1365.1056 1387.9658 1393.2239 1398.7225 1445.6628 1452.9889 1468.5042 1472.9751 1473.9284 1479.1544 1485.1700 1493.4132 1506.1845 1577.0462 2962.7056 2976.4755 2976.9280 2988.8486 3001.0590 3006.2510 3029.0881 3051.2234 3073.3466 3078.6678 3082.7406 3136.6822 3552.5835 2.6572 15.7865 5.4175 1.5134 1.2081 8.5487 2.1694 5.5694 3.1466 5.5631 5.3351 6.5795 15.9878 1.6353 8.7308 2.0345 5.0923 16.6388 7.6231 3.9373 11.7783 3.5097 4.6147 5.9391 1.2142 4.3817 7.7573 6.0608 1.0849 8.2804 8.9388 9.5261 1.1665 9.7827 2.7120 4.4554 1.1765 6.0844 2.4078 3.5790 3.1203 1.6478 2.3297 2.5731 3.2720 1.6158 6.4223 1.2919 1.5836 1.1372 2.1653 1.2404 1.8187 2.4578 1.6700 1.9821 1.2250 1.8074 1.3018 1.0461 1.1835 2.1666 1.1167 1.0421 1.0728 1.1246 3.0349 7.1866 1.0590 1.0392 1.0565 1.0614 1.0377 1.0983 1.1023 1.1044 1.1011 1.0993 1.0964 1.1004 1.0770 0.0001 0.0017 0.0072 0.0033 0.0033 0.0369 0.0138 0.0514 0.0306 0.0851 0.0932 0.1688 0.4440 0.0496 0.2907 0.0693 0.1914 0.8326 0.4421 0.2938 1.0088 0.3808 0.7647 1.0769 0.2309 0.9121 1.9058 1.5090 0.3449 2.6822 2.9965 3.2102 0.4300 3.9121 1.2836 2.1362 0.6079 3.2950 1.3390 2.2254 2.0181 1.0729 1.6005 1.8505 2.4889 1.2652 5.3051 1.1362 1.5065 1.0932 2.1318 1.2251 1.9031 2.6451 1.8335 2.2497 1.4010 2.0834 1.6030 1.3012 1.5037 2.7696 1.4293 1.3433 1.3943 1.4778 4.0565 10.5308 5.4768 5.4245 5.5163 5.5866 5.5066 5.8480 5.9588 6.0580 6.1276 6.1388 6.1387 6.3787 8.0089 0.2060 0.0071 0.3126 0.9231 0.2831 0.3780 0.0393 0.4007 2.9034 1.8770 0.0837 0.9048 0.3667 0.0243 0.8516 0.0343 0.7293 0.0865 0.0188 2.7637 0.0684 0.2061 23.6518 10.1313 69.5226 76.9088 29.6681 23.3078 16.2154 84.7805 82.7773 99.8554 4.2199 0.2323 22.2431 6.2667 0.4663 8.7930 1.8368 3.0064 9.7816 7.4392 1.4278 3.8708 15.9893 1.8113 13.4230 0.8389 5.9307 0.9289 7.8065 2.4666 15.2530 42.5578 32.5414 92.8794 2.3755 88.1746 105.9571 17.0357 39.4977 177.4255 11.3961 13.5695 24.8268 52.5049 134.4824 772.7726 9.9669 60.8392 13.9899 34.4452 2.9308 2.0005 5.0099 36.3883 88.3617 45.0768 7.5207 10.8370 76.7269 17 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.15 0.00 0.00 0.07 0.00 0.00 0.03 0.00 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