Gaussian 09 GINC-KIMIK2068 CBGUSER 000201449 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 261.0398999999998 0 1 AuxInfo=1/0/N:16,15,14,12,13,7,8,10,11,9,6,17,1,2,5,3,4/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NC3CCC3C3C3CCC3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s10;s1s7;s2s8;s9;s11s14;s11;s3s4s9;s7;s7;s8;s8;s10;s12;s12;s13;s13;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5729.inp" -scrdir="/scratch/" chk=000201449.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 000201449 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 12 13 17 32 17 6 7 8 9 10 12 18 19 13 20 21 14 17 11 22 15 16 23 24 25 26 15 27 28 29 30 31 1.7894 1.7923 1.3799 0.9969 1.2156 1.4413 1.4904 1.4927 1.4151 1.4113 1.5306 1.115 1.1154 1.532 1.1165 1.1141 1.4143 1.466 1.3955 1.0909 1.4122 1.491 1.1111 1.1059 1.105 1.1067 1.3845 1.0958 1.0882 1.0987 1.1007 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 17 6 6 7 5 5 9 5 5 5 12 12 18 5 5 5 13 13 20 6 6 14 6 6 11 10 10 15 1 1 1 7 7 23 2 2 2 8 8 25 9 9 15 11 11 14 11 11 11 29 29 30 3 3 4 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 32 7 8 8 9 10 10 12 18 19 18 19 19 13 20 21 20 21 21 14 17 17 11 22 22 15 16 16 7 23 24 23 24 24 8 25 26 25 26 26 15 27 27 14 28 28 29 30 31 30 31 31 4 9 9 111.9849 114.1838 117.4241 114.7837 125.9617 114.7563 119.2185 113.8831 108.0734 108.1328 110.27 110.097 106.0576 107.0136 113.1025 110.3777 110.7841 109.2896 106.2626 118.9953 123.1404 117.7697 120.9556 118.905 120.1104 119.6077 120.789 119.5992 107.9072 108.4217 108.0945 112.6754 112.511 107.0777 107.8467 107.7689 108.0776 112.6445 111.9684 108.3564 121.2176 118.5807 120.1985 119.8618 119.845 120.2932 113.153 111.4598 111.1592 106.942 106.8946 106.887 117.9961 111.663 130.3129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 10 10 5 5 9 9 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 17 17 6 6 14 14 6 6 22 22 10 10 16 16 10 10 10 15 15 15 9 9 27 27 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 11 11 11 11 15 15 15 15 16 16 16 16 16 16 15 15 15 15 4 9 9 10 9 10 12 18 19 12 18 19 13 20 21 13 20 21 14 17 14 17 11 22 11 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 15 27 15 27 3 4 3 4 15 16 15 16 14 28 14 28 29 30 31 29 30 31 11 28 11 28 -0.3209 177.9531 104.5044 -78.4349 -34.1485 142.9122 -65.5352 171.5733 57.1777 74.2342 -48.6573 -163.0529 -137.5609 100.1647 -18.7326 84.0276 -38.2468 -157.1441 172.4134 -11.205 -4.5283 171.8534 -174.5299 3.5111 2.7444 -179.2147 -176.4215 -56.7568 64.4195 -54.7388 64.9259 -173.8978 61.9478 -178.3875 -57.2112 176.9363 -64.2673 58.16 -59.3506 59.4459 -178.1268 57.4051 176.2016 -61.3711 3.3572 -177.291 -173.2189 6.1329 157.491 -24.5077 -26.0857 151.9156 0.3337 179.5974 -177.6837 1.58 -1.582 178.5194 179.1454 -0.7532 4.1418 124.715 -116.152 -176.5944 -56.0212 63.1117 -0.2845 179.6136 -179.626 0.2722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9870 NPrTT= 48605 LenC2= 8799 LenP2D= 28172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.78D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00164 0.00344 0.00362 0.00423 0.00885 0.01207 0.01345 0.01579 0.01810 0.01951 0.01954 0.01996 0.02076 0.02099 0.02110 0.02163 0.04228 0.04570 0.04822 0.05289 0.05416 0.05462 0.05599 0.05748 0.05794 0.06930 0.07132 0.07327 0.08973 0.09078 0.12458 0.12594 0.15262 0.15591 0.15802 0.15988 0.15992 0.16002 0.16003 0.16028 0.16059 0.16110 0.16184 0.20282 0.21463 0.22150 0.22439 0.22612 0.23531 0.24008 0.24531 0.24685 0.24951 0.24986 0.25832 0.26752 0.27616 0.28360 0.29521 0.30008 0.31990 0.32067 0.32168 0.32425 0.32604 0.32974 0.33037 0.33190 0.33414 0.33535 0.33690 0.33765 0.33949 0.34295 0.34790 0.35023 0.35687 0.37740 0.38398 0.39613 0.41193 0.43486 0.45049 0.46019 0.47894 0.48108 0.51605 0.55141 0.92941 RFO step: Lambda=-3.12493346D-08. 1 2 0.00128086 0.00000100 0.00000077 0.00000013 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.58229 3.57822 2.66583 1.87976 2.38297 2.68370 2.79098 2.78857 2.71963 2.69318 2.91421 2.08665 2.08550 2.91092 2.08827 2.07790 2.69685 2.79905 2.66321 2.07089 2.69345 2.86648 2.07550 2.07719 2.07927 2.07828 2.64635 2.06546 2.07086 2.08439 2.09079 2.08992 1.88376 2.09553 2.12903 2.04565 2.15078 2.06871 2.06327 1.92462 1.91552 1.93920 1.90678 1.90664 1.87009 1.90112 1.94989 1.92267 1.93212 1.89688 1.86036 2.07379 2.13070 2.06822 2.13779 2.06515 2.07843 2.06753 2.11374 2.10138 1.89848 1.85667 1.84794 1.96837 1.95962 1.92557 1.90592 1.83705 1.84954 1.97607 1.95488 1.93198 2.12036 2.06007 2.10195 2.09924 2.08970 2.09415 1.95322 1.93483 1.94007 1.88138 1.88461 1.86628 2.09136 1.96242 2.22793 -0.01447 3.07309 2.20921 -0.96436 -0.75512 2.35450 -1.41150 2.77028 0.70519 1.56112 -0.54029 -2.60538 -1.92711 2.21618 0.15193 1.38693 -0.75296 -2.81722 3.00940 -0.28963 -0.10031 2.88385 -3.05589 0.02034 0.05535 3.13158 -3.09981 -1.04449 1.14406 -0.99316 1.06216 -3.03247 1.04741 3.10274 -0.99190 -3.10146 -1.06099 1.13856 -0.95091 1.08956 -2.99408 1.08667 3.12714 -0.95650 0.07461 -3.10998 -2.91524 0.18335 3.01401 -0.18679 -0.28453 2.79785 0.01888 3.12519 -3.05687 0.04944 -0.04754 3.10816 3.12909 0.00160 -0.02299 2.07808 -2.13181 3.08264 -1.09948 0.97381 0.00057 3.12802 -3.09700 0.03045 -0.00004 -0.00002 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0.00004 -0.00002 -0.00036 -0.00019 0.00064 0.00080 0.00188 0.00208 0.00213 0.00094 0.00113 0.00119 -0.00130 -0.00150 -0.00159 -0.00032 -0.00052 -0.00061 -0.00013 -0.00031 -0.00030 -0.00047 0.00008 0.00000 0.00024 0.00016 0.00020 0.00040 0.00018 -0.00005 0.00014 -0.00007 -0.00006 0.00014 -0.00008 0.00000 0.00009 -0.00011 0.00023 0.00031 0.00012 0.00028 0.00037 0.00018 0.00016 0.00011 0.00033 0.00029 0.00001 -0.00006 -0.00016 -0.00023 -0.00003 0.00005 0.00006 0.00013 -0.00013 -0.00005 -0.00021 -0.00012 -0.00085 -0.00090 -0.00090 -0.00078 -0.00082 -0.00082 0.00007 -0.00002 0.00011 0.00003 0.00000 0.00006 0.00003 0.00002 0.00001 0.00001 0.00006 0.00002 -0.00001 0.00002 -0.00004 -0.00001 0.00001 -0.00005 -0.00001 0.00004 0.00006 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00004 0.00009 -0.00004 0.00002 -0.00001 -0.00002 -0.00001 0.00001 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0.00020 0.00031 0.00038 0.00025 0.00012 0.00012 0.00025 0.00026 -0.00002 -0.00008 -0.00015 -0.00021 0.00003 0.00011 0.00010 0.00018 -0.00013 -0.00006 -0.00021 -0.00014 -0.00129 -0.00135 -0.00136 -0.00121 -0.00128 -0.00128 0.00006 -0.00001 0.00005 -0.00002 3.58194 3.57796 2.66593 1.87980 2.38300 2.68366 2.79106 2.78861 2.71962 2.69315 2.91422 2.08662 2.08554 2.91095 2.08829 2.07794 2.69685 2.79890 2.66320 2.07088 2.69343 2.86648 2.07551 2.07721 2.07926 2.07828 2.64634 2.06546 2.07085 2.08437 2.09079 2.08989 1.88369 2.09535 2.12902 2.04567 2.15079 2.06869 2.06328 1.92464 1.91529 1.93942 1.90665 1.90676 1.87007 1.90106 1.95003 1.92254 1.93222 1.89678 1.86040 2.07377 2.13062 2.06830 2.13778 2.06514 2.07845 2.06753 2.11369 2.10142 1.89855 1.85691 1.84791 1.96812 1.95960 1.92559 1.90597 1.83711 1.84962 1.97603 1.95476 1.93198 2.12035 2.06009 2.10193 2.09925 2.08974 2.09410 1.95319 1.93478 1.94007 1.88138 1.88468 1.86630 2.09114 1.96260 2.22796 -0.01439 3.07313 2.20886 -0.96477 -0.75442 2.35514 -1.40927 2.77279 0.70773 1.56234 -0.53879 -2.60385 -1.92845 2.21466 0.15034 1.38664 -0.75344 -2.81775 3.00913 -0.29002 -0.10052 2.88351 -3.05570 0.02046 0.05549 3.13165 -3.09959 -1.04407 1.14428 -0.99328 1.06224 -3.03259 1.04727 3.10279 -0.99205 -3.10140 -1.06087 1.13855 -0.95066 1.08988 -2.99388 1.08698 3.12752 -0.95625 0.07473 -3.10986 -2.91499 0.18362 3.01399 -0.18687 -0.28468 2.79764 0.01892 3.12530 -3.05676 0.04962 -0.04767 3.10810 3.12888 0.00146 -0.02428 2.07673 -2.13318 3.08142 -1.10076 0.97252 0.00063 3.12801 -3.09695 0.03043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.006277 0.001281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.359525e-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 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 12 13 17 32 17 6 7 8 9 10 12 18 19 13 20 21 14 17 11 22 15 16 23 24 25 26 15 27 28 29 30 31 1.8957 1.8935 1.4107 0.9947 1.261 1.4202 1.4769 1.4756 1.4392 1.4252 1.5421 1.1042 1.1036 1.5404 1.1051 1.0996 1.4271 1.4812 1.4093 1.0959 1.4253 1.5169 1.0983 1.0992 1.1003 1.0998 1.4004 1.093 1.0959 1.103 1.1064 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 17 6 6 7 5 5 9 5 5 5 12 12 18 5 5 5 13 13 20 6 6 14 6 6 11 10 10 15 1 1 1 7 7 23 2 2 2 8 8 25 9 9 15 11 11 14 11 11 11 29 29 30 3 3 4 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 32 7 8 8 9 10 10 12 18 19 18 19 19 13 20 21 20 21 21 14 17 17 11 22 22 15 16 16 7 23 24 23 24 24 8 25 26 25 26 26 15 27 27 14 28 28 29 30 31 30 31 31 4 9 9 107.9313 120.0651 121.9842 117.2071 123.2306 118.5284 118.2165 110.2727 109.751 111.1078 109.2503 109.2422 107.1483 108.9263 111.7204 110.1609 110.7022 108.6833 106.5908 118.8193 122.0803 118.5001 122.4865 118.3244 119.0851 118.4606 121.1082 120.4002 108.775 106.3792 105.8791 112.7794 112.2779 110.3273 109.201 105.2555 105.9708 113.2204 112.0062 110.6943 121.4877 118.0333 120.4328 120.2779 119.7311 119.9861 111.9114 110.8576 111.1576 107.7953 107.9804 106.9299 119.8258 112.4386 127.6508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 32 32 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 10 10 5 5 9 9 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 17 17 6 6 14 14 6 6 22 22 10 10 16 16 10 10 10 15 15 15 9 9 27 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 17 17 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 11 11 11 11 15 15 15 15 16 16 16 16 16 16 15 15 15 4 9 9 10 9 10 12 18 19 12 18 19 13 20 21 13 20 21 14 17 14 17 11 22 11 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 15 27 15 27 3 4 3 4 15 16 15 16 14 28 14 28 29 30 31 29 30 31 11 28 11 -0.8291 176.075 126.5786 -55.2536 -43.2649 134.9029 -80.8729 158.7252 40.4042 89.4454 -30.9565 -149.2775 -110.4154 126.9779 8.7047 79.4652 -43.1414 -161.4146 172.4257 -16.5945 -5.7474 165.2324 -175.0895 1.1654 3.1713 179.4262 -177.6062 -59.8447 65.5497 -56.9039 60.8576 -173.748 60.0123 177.7738 -56.8318 -177.7004 -60.7903 65.2347 -54.4832 62.4269 -171.5481 62.2616 179.1717 -54.8034 4.2749 -178.1888 -167.0309 10.5055 172.6902 -10.7024 -16.3023 160.3051 1.082 179.06 -175.1456 2.8324 -2.7238 178.0845 179.2834 0.0917 -1.317 119.0655 -122.144 176.622 -62.9956 55.795 0.0328 179.2224 -177.4451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.0398999999998 AuxInfo=1/0/N:16,15,14,12,13,7,8,10,11,9,6,17,1,2,5,3,4/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NC3CCC3C3C3CCC3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s10;s1s7;s2s8;s9;s11s14;s11;s3s4s9;s7;s7;s8;s8;s10;s12;s12;s13;s13;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.700712 0.000000 6.542099 5.946098 0.000000 4.533814 4.893779 2.226396 0.000000 4.073523 4.018930 4.343719 3.096113 0.000000 4.710887 5.083448 3.662460 3.069499 1.441286 0.000000 2.688691 4.781241 5.233364 3.538874 1.490421 2.461439 0.000000 4.744890 2.691176 4.084015 2.794578 1.492660 2.507399 2.512874 0.000000 5.310485 5.535253 2.355188 2.435760 2.544664 1.415112 3.500222 3.052186 0.000000 5.320779 6.065475 4.778610 4.435783 2.402595 1.411251 3.126798 3.674742 2.438008 0.000000 6.375444 7.208196 4.951386 5.151094 3.705543 2.442386 4.432169 4.848111 2.820716 1.395543 0.000000 1.789427 5.508301 4.861019 2.918260 2.532053 3.075113 1.530596 3.201457 3.581582 3.954230 5.031259 0.000000 5.431288 1.792333 5.516568 4.271954 2.431699 3.651501 3.185478 1.531976 4.445354 4.493981 5.748684 4.208337 0.000000 6.395363 6.762791 2.695885 3.598433 3.799671 2.437867 4.715385 4.394948 1.414326 2.791288 2.420373 4.768981 5.705695 0.000000 6.862079 7.504515 4.074576 4.807117 4.251963 2.819246 5.093966 5.134825 2.438606 2.426805 1.412238 5.379746 6.259938 1.384471 0.000000 7.321931 8.361091 6.398880 6.621427 4.907049 3.811434 5.480183 6.128398 4.311593 2.510173 1.491036 6.190918 6.833730 3.780176 2.509530 0.000000 5.252229 5.234690 1.379921 1.215644 3.072459 2.533776 3.859562 2.994844 1.466007 3.802494 4.280363 3.525255 4.509080 2.466086 3.749469 5.769587 0.000000 2.832586 4.361015 6.013213 4.178056 2.120316 3.390993 1.115016 2.669088 4.449283 4.022884 5.386575 2.183688 2.830662 5.723178 6.114072 6.356996 4.662120 0.000000 2.896673 5.673251 5.896666 4.410351 2.121410 2.690117 1.115450 3.431670 3.884226 2.825398 4.071349 2.181799 3.962071 4.876055 4.958930 4.881567 4.547733 1.782003 0.000000 4.326439 2.884870 3.979516 2.257769 2.186901 3.144347 2.689557 1.116526 3.411682 4.440618 5.579000 2.866418 2.192603 4.810344 5.726040 6.924778 2.895845 2.764973 3.768270 0.000000 5.664721 2.843019 3.425294 2.757770 2.151145 2.582795 3.435578 1.114116 2.729892 3.765379 4.712478 3.996081 2.171603 3.926849 4.768616 6.046746 2.621547 3.747942 4.258098 1.784543 0.000000 5.270046 6.110245 5.754788 5.151904 2.567529 2.161037 3.028981 3.922538 3.421934 1.090927 2.159902 4.144316 4.412806 3.881999 3.418524 2.727149 4.685538 3.735606 2.470628 4.749681 4.220834 0.000000 2.386039 5.014740 4.439446 2.271441 2.818187 3.458772 2.210994 2.943059 3.682163 4.595619 5.653814 1.111098 4.026252 4.966364 5.811156 6.936877 3.190776 2.595438 3.127523 2.253595 3.671855 4.901697 0.000000 2.377887 6.233018 4.415107 2.799299 2.870389 2.861567 2.204972 3.711327 3.100038 3.649180 4.484195 1.105910 4.921210 4.078731 4.673535 5.659108 3.158479 3.120880 2.538673 3.473286 4.276984 4.044837 1.783053 0.000000 4.918968 2.375359 6.277860 4.734980 2.746881 4.143404 2.963473 2.207150 5.084172 4.891072 6.238917 4.021892 1.105005 6.391574 6.884109 7.243334 5.147089 2.250749 3.692967 2.566485 3.113471 4.630421 3.925621 4.903499 0.000000 6.107177 2.380830 5.920601 4.975060 2.687471 3.695606 3.626541 2.200074 4.619142 4.241718 5.431111 4.866304 1.106725 5.717385 6.066926 6.361400 4.973410 3.371676 4.157178 3.125794 2.545533 4.041150 4.863126 5.469960 1.793362 0.000000 7.075654 7.303852 2.315241 3.807435 4.694923 3.424289 5.597911 5.075761 2.164283 3.887079 3.417667 5.454211 6.445935 1.095848 2.154973 4.662887 2.645617 6.591641 5.849066 5.351432 4.480262 4.977721 5.499807 4.709273 7.186120 6.527681 0.000000 7.816925 8.497841 4.700096 5.717219 5.338548 3.907319 6.158136 6.191145 3.424730 3.411717 2.169861 6.388454 7.303323 2.149643 1.088230 2.713310 4.612997 7.187301 5.966378 6.772783 5.755811 4.316769 6.821041 5.610507 7.953182 7.062898 2.484625 0.000000 7.142110 8.326137 7.089756 7.019962 4.888124 4.054123 5.299638 6.191986 4.855286 2.645307 2.172211 6.180488 6.703246 4.590322 3.445613 1.098679 6.300217 6.058616 4.553182 7.027474 6.269828 2.399839 7.016506 5.789020 6.980441 6.170083 5.559748 3.788143 0.000000 7.567249 9.276126 6.788178 7.063867 5.642250 4.479886 6.048814 6.915505 4.813452 3.269190 2.153059 6.560542 7.730894 4.115229 2.804628 1.100726 6.216275 6.989445 5.389007 7.613649 6.856709 3.542982 7.352910 5.891890 8.095862 7.339287 4.871362 2.726318 1.767345 0.000000 8.307164 8.651227 6.742413 7.223064 5.538091 4.437188 6.299227 6.612533 4.825107 3.217538 2.149757 7.081742 7.235177 4.150822 2.847784 1.101287 6.273980 7.128890 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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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74381 1.22407 0.97373 1.01195 1.07862 0.92642 1.79729 1.78918 1.80227 0.22791 0.22837 0.22756 0.85264 0.75136 0.91489 0.84433 0.66846 0.96755 0.74381 1.22407 0.97366 1.01212 1.08060 0.92077 1.79776 1.78802 1.80289 0.22786 0.22849 0.22753 0.85851 0.73650 0.92265 0.85549 0.64300 0.97540 1.13229 0.85945 0.94738 0.88426 1.21692 1.10418 1.14771 0.43206 0.33572 0.37600 1.13241 0.85924 0.96572 0.85786 1.07180 1.20732 1.14267 0.20132 0.41619 0.38731 1.15930 0.83089 0.81625 0.81272 0.91646 0.91693 1.20086 0.07110 0.06676 0.42795 1.17440 0.81379 0.76292 0.36954 0.84751 0.85094 0.86608 -0.09489 0.07014 -0.02306 1.17437 0.81411 0.73399 0.63355 0.91658 0.82669 0.87518 0.18219 0.14045 0.07864 1.17435 0.81416 0.73195 0.64214 0.89187 0.82727 0.90608 0.13157 0.12198 0.07932 1.17422 0.81387 0.74789 0.42584 0.91557 0.87684 0.86349 -0.11355 0.13587 0.02807 1.17434 0.81390 0.75109 0.55346 0.91853 0.85150 0.86710 0.17866 0.25544 0.24985 1.17441 0.81396 0.76384 0.35849 0.92602 0.81836 0.83996 -0.18859 0.02292 -0.03579 1.17436 0.81411 0.73252 0.76632 0.90853 0.81517 0.91077 0.24452 0.12887 0.11901 1.17438 0.81403 0.72905 0.79615 0.89407 0.79537 0.93454 0.20575 0.13106 0.17733 1.17438 0.81394 0.75553 0.55927 0.91398 0.83428 0.86947 0.02207 0.16733 0.20617 1.17433 0.81402 0.74856 0.55525 0.94349 0.83982 0.85756 0.19674 0.14493 0.10876 1.17415 0.81430 0.72427 0.72792 0.91705 0.91609 0.91976 0.20422 0.20901 0.21477 1.17452 0.81374 0.80328 0.22866 0.87304 0.79570 0.82029 0.12194 0.11145 0.16140 0.51055 0.26360 0.51023 0.24242 0.50563 0.24155 0.50978 0.24964 0.51582 0.21881 0.50230 0.19267 0.50936 0.22212 0.51135 0.22792 0.50730 0.22035 0.51100 0.21382 0.51822 0.23704 0.51306 0.25554 0.50897 0.25549 0.50855 0.25421 0.46919 0.14615 -4.1698 -0.1823 -0.4881 4.2022 -116.6235 -121.1798 -111.8363 2.9196 0.2568 13.7895 -0.0770 -4.6333 4.7102 2.9196 0.2568 13.7895 -217.7663 43.2892 51.2452 -78.5993 -11.7232 6.7855 -61.8969 17.3048 24.9985 20.0813 -3786.3251 -2230.5430 -1506.8932 -134.6962 156.9449 -69.6457 284.6042 135.8449 259.6291 -1113.8850 -945.5685 -592.3714 144.2311 69.3378 -55.0278 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 0 261.0398999999998 AuxInfo=1/0/N:16,15,14,12,13,7,8,10,11,9,6,17,1,2,5,3,4/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NC3CCC3C3C3CCC3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s10;s1s7;s2s8;s9;s11s14;s11;s3s4s9;s7;s7;s8;s8;s10;s12;s12;s13;s13;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.009388 0.000000 7.178714 6.418349 0.000000 5.154295 5.168926 2.312951 0.000000 4.148057 4.136795 4.390797 2.933714 0.000000 4.941309 5.132528 3.753914 3.030916 1.420155 0.000000 2.802411 4.860826 5.513254 3.734357 1.476922 2.509925 0.000000 4.941722 2.806556 4.372867 2.836827 1.475646 2.532675 2.520262 0.000000 5.820296 5.627887 2.403978 2.462922 2.515578 1.439166 3.689453 3.124779 0.000000 5.367013 6.052051 4.855810 4.407741 2.445652 1.425169 3.073592 3.695328 2.458008 0.000000 6.529424 7.174917 5.030764 5.181469 3.755975 2.484915 4.440379 4.895775 2.864461 1.409310 0.000000 1.895665 5.760632 5.347940 3.355033 2.477459 3.233030 1.542133 3.315491 3.992588 3.976012 5.167445 0.000000 5.665989 1.893514 5.717595 4.365070 2.454567 3.498285 3.189669 1.540394 4.320613 4.275175 5.491116 4.351356 0.000000 6.933281 6.793206 2.725302 3.677883 3.789515 2.467381 4.890470 4.462403 1.427114 2.803754 2.450581 5.200080 5.500015 0.000000 7.242812 7.477847 4.122374 4.872022 4.270228 2.854556 5.195026 5.189459 2.466872 2.435609 1.425314 5.691017 5.995757 1.400389 0.000000 7.338751 8.292052 6.502216 6.669589 4.990092 3.873839 5.440891 6.180302 4.381281 2.548732 1.516878 6.245940 6.556256 3.839606 2.553540 0.000000 5.873070 5.520479 1.410696 1.261012 3.025443 2.555279 4.105749 3.147152 1.481196 3.822073 4.325753 4.006098 4.578843 2.499575 3.789490 5.839073 0.000000 2.931984 4.371453 6.284015 4.365632 2.121979 3.395988 1.104207 2.614862 4.578022 3.940942 5.344295 2.172621 2.848277 5.831083 6.149666 6.266112 4.880794 0.000000 2.961018 5.660827 6.106376 4.570187 2.138501 2.707387 1.103601 3.406311 4.029066 2.720271 4.022298 2.172066 3.861818 5.004400 5.010502 4.774532 4.739092 1.776460 0.000000 4.584769 2.939439 4.584795 2.651605 2.146080 3.308399 2.713724 1.105065 3.751686 4.547978 5.771193 3.072820 2.190320 5.160374 6.009250 7.084069 3.380387 2.642768 3.771357 0.000000 5.830707 2.979233 3.597551 2.546601 2.122516 2.618028 3.429475 1.099576 2.717822 3.871816 4.845749 4.070432 2.160335 3.956163 4.855856 6.222096 2.588000 3.684298 4.241789 1.767524 0.000000 5.093147 6.064996 5.845916 5.107763 2.638696 2.171188 2.857282 3.918734 3.446576 1.095865 2.165313 3.992743 4.196676 3.898490 3.427787 2.747531 4.709637 3.554547 2.214930 4.750519 4.339049 0.000000 2.444190 5.389419 5.078833 2.860115 2.771528 3.664362 2.212699 3.127015 4.168800 4.678090 5.861121 1.098310 4.283864 5.483229 6.200758 7.068025 3.800182 2.553352 3.107043 2.550298 3.806224 4.815514 0.000000 2.437631 6.510094 4.920954 3.232527 2.809134 3.064771 2.207184 3.850254 3.603526 3.712671 4.692835 1.099204 5.037514 4.632944 5.094727 5.778702 3.679738 3.102461 2.520877 3.748140 4.394935 3.920062 1.803691 0.000000 5.182801 2.427438 6.565020 4.979949 2.758570 3.975464 2.960567 2.218099 5.014616 4.576161 5.891648 4.194448 1.100300 6.219008 6.591693 6.820956 5.323550 2.290189 3.542896 2.591512 3.102599 4.250530 4.226083 5.026310 0.000000 6.364193 2.437389 5.849197 4.874187 2.775971 3.444691 3.691542 2.202703 4.274670 3.962862 5.031815 5.003870 1.099778 5.242958 5.568711 5.984665 4.808022 3.517005 4.127395 3.111867 2.492405 3.878169 5.091167 5.550150 1.809811 0.000000 7.720471 7.355757 2.306362 3.918621 4.671391 3.448666 5.805757 5.152970 2.167369 3.896562 3.444416 5.958363 6.257881 1.092997 2.169409 4.720756 2.676804 6.734088 6.007312 5.753306 4.486804 4.991413 6.108855 5.342311 7.057890 6.031203 0.000000 8.228800 8.451842 4.734490 5.801978 5.364971 3.950225 6.269271 6.251234 3.456423 3.430601 2.186695 6.725724 7.019726 2.167017 1.095854 2.759530 4.657228 7.229376 6.026725 7.075493 5.851985 4.335322 7.243356 6.063460 7.636139 6.523803 2.501894 0.000000 7.008844 8.182312 7.180003 7.029385 4.954564 4.087054 5.182918 6.186645 4.902928 2.663058 2.183182 6.119390 6.382648 4.632707 3.477267 1.103011 6.347145 5.892082 4.371865 7.080009 6.403148 2.398027 7.020307 5.785136 6.480601 5.820040 5.602562 3.831224 0.000000 7.573554 9.225529 6.842248 7.096508 5.680140 4.517101 6.003601 6.952557 4.879399 3.271245 2.172586 6.595953 7.467161 4.201660 2.890293 1.106401 6.263145 6.904809 5.290836 7.778228 6.995590 3.516489 7.456516 5.981117 7.706828 6.974537 4.967268 2.850127 1.785130 0.000000 8.349596 8.584718 6.881665 7.294666 5.665386 4.526244 6.279730 6.703234 4.894759 3.291762 2.176006 7.176814 6.955110 4.180197 2.846911 1.105937 6.361626 7.045537 5.675874 7.681386 6.626738 3.523463 7.939172 6.749797 7.303525 6.243084 4.943814 2.768446 1.786855 1.777598 0.000000 7.358951 6.618061 0.994726 2.348819 4.918966 4.496982 5.941389 4.732035 3.250266 5.693617 5.964385 5.590579 6.119978 3.701445 5.093832 7.445640 1.960511 6.640069 6.641774 4.723963 3.981707 6.636794 5.144820 5.214526 6.947983 6.388557 3.249422 5.697185 8.091809 7.760956 7.860504 0.000000 0.3099333 0.2498466 0.2004828 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= 206 206 207 207 207 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 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= 9870 NPrTT= 48605 LenC2= 8747 LenP2D= 27823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.09D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1590.25400409862 -1590.27192095379 -0.017916855173 -1590.44827051198 -0.176349558188 -1589.72163012528 0.726640386700 -1590.47218442452 -0.750554299244 -1590.54812791054 -0.075943486014 -1590.54910463665 -0.000976726116 -1590.54925447235 -0.000149835697 -1590.54927794372 -0.000023471374 -1590.54927977323 -0.000001829510 -1590.54936053915 -0.000080765917 -1590.54936071800 -0.000000178848 -1590.54936057800 0.000000139998 -1590.54936094022 -0.000000362217 -1590.54936095143 -0.000000011210 -1590.54936095206 -0.000000000631 -1590.54936095217 -0.000000000112 -1590.54936095217 -0.000000000001 -1590.54936095 18 1.585466228851e+03 -6.656002415772e+03 2.027179143946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.64052991e+00 -7.17385877e-02 -1.92020447e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019718009 -0.031979985 0.008381829 0.021508171 0.030541269 -0.003559397 -0.020330895 0.023283978 0.010006443 0.062604908 -0.021164904 0.010810876 0.002383616 0.010313895 0.018894973 0.009367790 -0.007853371 -0.012462635 -0.001405177 -0.003109179 -0.018780809 -0.000000306 -0.005036261 -0.001045034 -0.000517825 0.002267056 -0.002122497 0.000448565 -0.000348757 0.002930363 -0.003655340 -0.005655522 -0.000760107 -0.011319822 0.030606269 0.004993512 -0.014890508 -0.023078070 -0.004705380 -0.004014961 0.009759402 0.009894723 -0.004336247 -0.000517882 -0.000953968 -0.009228209 -0.007344629 -0.008429949 -0.038689621 0.015960624 -0.004401564 -0.004193093 -0.000273854 0.004907635 0.003589602 0.003640269 0.003615297 -0.003032186 0.000091144 -0.006207464 0.002488922 -0.006432417 -0.002800521 0.001640721 -0.000010453 -0.002654230 -0.003900058 -0.007787715 -0.004420037 0.001981903 -0.000576017 -0.003563947 -0.001525289 0.001526087 0.001537657 0.000661104 0.000179106 0.004784944 0.001473389 -0.001224223 -0.001136983 -0.004894945 0.000176536 0.000964004 0.002954061 -0.001180100 -0.001591239 -0.002486582 -0.001217613 0.002491489 -0.003106724 0.001999071 -0.001345954 0.000707029 -0.005553756 -0.003272030 0.062604908 0.012156198 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1590.57004830081 -1590.57007090448 -0.000022603672 -1590.57007067898 0.000000225505 -1590.57007098063 -0.000000301654 -1590.57007100161 -0.000000020982 -1590.57007100866 -0.000000007049 -1590.57007100921 -0.000000000548 -1590.57007100925 -0.000000000034 -1590.57007100924 0.000000000003 -1590.57007101 9 1.584680284838e+03 -6.589902706505e+03 1.994547200211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.686908 -100.684589 -18.811910 -18.768361 -14.034407 -10.042884 -9.971541 -9.958501 -9.953397 -9.952938 -9.946394 -9.938774 -9.936090 -9.923653 -9.919270 -9.915792 -9.907614 -9.165508 -9.163226 -6.991190 -6.988762 -6.977737 -6.977480 -6.975548 -6.975246 -1.017830 -0.935646 -0.882329 -0.796358 -0.772528 -0.763778 -0.729289 -0.700601 -0.687986 -0.656965 -0.639769 -0.592246 -0.583123 -0.568424 -0.553618 -0.519256 -0.489530 -0.467610 -0.458392 -0.437783 -0.433250 -0.419768 -0.414394 -0.404909 -0.403822 -0.397123 -0.392002 -0.388030 -0.369366 -0.359003 -0.356726 -0.351233 -0.347166 -0.340573 -0.333379 -0.329491 -0.326796 -0.317931 -0.278143 -0.260503 -0.255177 -0.254462 -0.252003 -0.249924 -0.240831 -0.235560 -0.188404 -0.094690 -0.055917 -0.032830 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6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22405 0.97395 1.01230 1.08000 0.92990 1.79791 1.78709 1.80247 0.22820 0.22901 0.22785 0.85628 0.71882 0.91380 0.88547 0.67493 0.99086 0.74383 1.22404 0.97396 1.01232 1.08145 0.92750 1.79513 1.78999 1.80228 0.22838 0.22878 0.22786 0.82127 0.75600 0.91165 0.82846 0.72458 0.98579 1.13236 0.85938 0.95195 0.89596 1.19692 1.13242 1.11529 0.42760 0.37931 0.35039 1.13251 0.85917 0.97097 0.87113 1.04334 1.16060 1.17521 0.22124 0.41999 0.40550 1.15909 0.83120 0.79943 0.76082 0.93649 0.92854 1.22189 0.06499 0.07828 0.46039 1.17442 0.81389 0.76252 0.36027 0.83526 0.86766 0.85060 -0.11772 0.01186 0.01787 1.17434 0.81418 0.73504 0.63058 0.92541 0.81812 0.88841 0.16223 0.11009 0.08669 1.17433 0.81418 0.73577 0.62804 0.90962 0.84325 0.88048 0.17026 0.12505 0.03463 1.17427 0.81393 0.74508 0.46271 0.90875 0.87624 0.84526 -0.09142 0.11717 0.05421 1.17434 0.81395 0.74833 0.56303 0.91443 0.87176 0.84303 0.17465 0.24732 0.24603 1.17446 0.81398 0.76281 0.38787 0.91640 0.83312 0.80981 -0.19138 -0.01550 0.02588 1.17451 0.81405 0.73984 0.75980 0.90587 0.74958 0.91686 0.24511 0.13684 0.12413 1.17450 0.81401 0.73481 0.78521 0.86314 0.79226 0.91669 0.20886 0.16746 0.13883 1.17441 0.81397 0.75595 0.56965 0.91049 0.85282 0.83917 0.03660 0.16577 0.20006 1.17436 0.81407 0.74759 0.56318 0.93765 0.84830 0.83820 0.19743 0.10977 0.14380 1.17419 0.81432 0.72354 0.73470 0.91430 0.90834 0.91230 0.20901 0.20482 0.21056 1.17463 0.81382 0.80057 0.26594 0.84904 0.77273 0.81819 0.11671 0.13203 0.16080 0.51398 0.25953 0.51440 0.24216 0.51086 0.24068 0.51420 0.23582 0.51543 0.24078 0.50921 0.20115 0.51058 0.21663 0.51241 0.22842 0.51020 0.22042 0.51161 0.20907 0.51481 0.24574 0.51114 0.26085 0.50623 0.25627 0.50687 0.25799 0.47236 0.14389 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.076710 -0.063268 -0.441584 -0.259655 -0.241124 0.423356 -0.345090 -0.315638 0.093809 -0.596871 0.482554 -0.566584 -0.595773 -0.318879 -0.374345 -0.806062 0.095529 0.226490 0.243443 0.248461 0.249981 0.243790 0.289639 0.272792 0.259174 0.269385 0.279321 0.239449 0.228010 0.237509 0.235140 0.383750 0.00000 -1.69913548e+00 -1.64493848e-01 -3.11045825e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3188 -0.4181 -0.7906 4.4104 -118.0831 -123.9220 -112.7150 3.1797 2.0716 13.9121 0.1569 -5.6819 5.5250 3.1797 2.0716 13.9121 -220.1155 56.0069 68.8722 -88.7036 -4.2019 13.2343 -63.9902 13.6214 27.9892 20.8297 -3806.9782 -2585.1242 -1591.2570 6.8479 228.7542 85.2024 281.7328 197.1920 268.5424 -1187.1182 -987.2273 -656.5978 143.5449 73.9831 -30.7249 0 -1590.570071 3.903E-9 1.666E-5 0.1166716,-4.2243869,4.1077152,2.3640377,1.5401671,10.3433305 C01 [X(C12H15Cl2N1O2)] -1.6991355 -0.1644938 -0.3110458 @ -0.000027431 0.000028567 -0.000001470 -0.000010638 -0.000025114 -0.000004995 0.000013371 0.000015819 0.000019120 0.000006185 0.000017175 0.000014611 -0.000024134 0.000017993 -0.000020323 0.000012975 0.000007060 0.000013304 -0.000021210 -0.000020516 0.000014366 0.000017910 -0.000002182 -0.000006160 0.000038935 0.000016676 0.000027335 -0.000014303 -0.000008837 0.000003302 -0.000001949 0.000010461 0.000006566 0.000020493 -0.000044656 0.000003954 0.000006863 0.000006725 -0.000012796 -0.000007733 -0.000007022 -0.000008116 0.000011318 0.000005618 -0.000000192 -0.000003503 -0.000000629 -0.000001119 -0.000037385 -0.000062163 -0.000078952 -0.000001687 0.000001684 0.000006835 0.000001503 -0.000011444 -0.000008442 0.000005420 0.000000765 0.000002926 -0.000000216 -0.000000296 -0.000004939 -0.000002218 0.000003795 0.000004338 0.000000509 0.000010319 -0.000013953 -0.000002366 -0.000005024 -0.000001933 -0.000002372 -0.000003877 -0.000000024 -0.000002858 -0.000000887 0.000001032 0.000004445 0.000006201 -0.000002137 0.000006125 0.000009068 0.000009167 -0.000007967 0.000008599 0.000011555 -0.000000104 0.000010717 0.000005286 -0.000000365 0.000004223 0.000012070 0.000022388 0.000011180 0.000009782 261.0398999999998 AuxInfo=1/0/N:16,15,14,12,13,7,8,10,11,9,6,17,1,2,5,3,4/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NC3CCC3C3C3CCC3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s10;s1s7;s2s8;s9;s11s14;s11;s3s4s9;s7;s7;s8;s8;s10;s12;s12;s13;s13;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000201449 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.0398999999998 0 1 AuxInfo=1/0/N:16,15,14,12,13,7,8,10,11,9,6,17,1,2,5,3,4/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NC3CCC3C3C3CCC3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s10;s1s7;s2s8;s9;s11s14;s11;s3s4s9;s7;s7;s8;s8;s10;s12;s12;s13;s13;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6644.inp" -scrdir="/scratch/" chk=000201449-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 000201449 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000194 0.000057 0.021674 0.007051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.558348e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1420.1051409484 216 492 216 72 72 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 0 261.0398999999998 AuxInfo=1/0/N:16,15,14,12,13,7,8,10,11,9,6,17,1,2,5,3,4/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NC3CCC3C3C3CCC3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s10;s1s7;s2s8;s9;s11s14;s11;s3s4s9;s7;s7;s8;s8;s10;s12;s12;s13;s13;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.009389 0.000000 7.178715 6.418349 0.000000 5.154295 5.168927 2.312951 0.000000 4.148058 4.136794 4.390797 2.933714 0.000000 4.941309 5.132528 3.753914 3.030916 1.420155 0.000000 2.802411 4.860826 5.513254 3.734358 1.476922 2.509924 0.000000 4.941722 2.806556 4.372867 2.836827 1.475646 2.532675 2.520263 0.000000 5.820297 5.627887 2.403978 2.462921 2.515577 1.439166 3.689453 3.124779 0.000000 5.367014 6.052051 4.855811 4.407742 2.445653 1.425170 3.073592 3.695328 2.458009 0.000000 6.529425 7.174916 5.030765 5.181469 3.755976 2.484915 4.440379 4.895775 2.864462 1.409310 0.000000 1.895665 5.760633 5.347941 3.355034 2.477459 3.233030 1.542133 3.315491 3.992588 3.976012 5.167446 0.000000 5.665990 1.893513 5.717595 4.365071 2.454567 3.498285 3.189670 1.540394 4.320613 4.275175 5.491117 4.351356 0.000000 6.933282 6.793205 2.725302 3.677882 3.789514 2.467381 4.890470 4.462402 1.427114 2.803754 2.450581 5.200080 5.500015 0.000000 7.242812 7.477846 4.122374 4.872021 4.270228 2.854556 5.195026 5.189459 2.466872 2.435609 1.425314 5.691017 5.995757 1.400390 0.000000 7.338751 8.292052 6.502216 6.669589 4.990093 3.873839 5.440891 6.180302 4.381281 2.548732 1.516878 6.245940 6.556256 3.839607 2.553540 0.000000 5.873070 5.520479 1.410697 1.261011 3.025443 2.555278 4.105748 3.147152 1.481195 3.822074 4.325754 4.006098 4.578843 2.499575 3.789490 5.839073 0.000000 2.931985 4.371453 6.284015 4.365633 2.121979 3.395988 1.104208 2.614862 4.578022 3.940942 5.344295 2.172622 2.848277 5.831083 6.149666 6.266112 4.880794 0.000000 2.961018 5.660827 6.106376 4.570187 2.138502 2.707386 1.103601 3.406312 4.029066 2.720271 4.022298 2.172066 3.861818 5.004400 5.010502 4.774531 4.739092 1.776461 0.000000 4.584770 2.939439 4.584795 2.651605 2.146079 3.308399 2.713724 1.105065 3.751686 4.547978 5.771193 3.072821 2.190319 5.160374 6.009250 7.084069 3.380387 2.642768 3.771358 0.000000 5.830708 2.979233 3.597552 2.546602 2.122515 2.618029 3.429475 1.099576 2.717822 3.871816 4.845750 4.070432 2.160334 3.956163 4.855857 6.222097 2.588000 3.684297 4.241789 1.767524 0.000000 5.093147 6.064996 5.845916 5.107763 2.638697 2.171187 2.857282 3.918735 3.446576 1.095865 2.165313 3.992743 4.196677 3.898489 3.427786 2.747531 4.709637 3.554547 2.214930 4.750520 4.339049 0.000000 2.444190 5.389419 5.078834 2.860115 2.771528 3.664362 2.212700 3.127016 4.168800 4.678090 5.861121 1.098310 4.283864 5.483229 6.200757 7.068025 3.800182 2.553353 3.107043 2.550299 3.806224 4.815514 0.000000 2.437631 6.510094 4.920954 3.232527 2.809134 3.064771 2.207184 3.850254 3.603526 3.712672 4.692836 1.099204 5.037514 4.632944 5.094727 5.778703 3.679738 3.102462 2.520877 3.748140 4.394935 3.920063 1.803690 0.000000 5.182801 2.427437 6.565020 4.979949 2.758571 3.975465 2.960568 2.218099 5.014616 4.576162 5.891649 4.194449 1.100300 6.219008 6.591693 6.820956 5.323550 2.290189 3.542897 2.591511 3.102598 4.250531 4.226084 5.026310 0.000000 6.364193 2.437389 5.849198 4.874187 2.775971 3.444691 3.691543 2.202703 4.274670 3.962862 5.031815 5.003870 1.099779 5.242957 5.568710 5.984664 4.808022 3.517005 4.127396 3.111867 2.492405 3.878169 5.091168 5.550151 1.809811 0.000000 7.720471 7.355756 2.306362 3.918620 4.671391 3.448666 5.805757 5.152970 2.167369 3.896562 3.444416 5.958363 6.257880 1.092997 2.169409 4.720756 2.676804 6.734087 6.007311 5.753306 4.486804 4.991413 6.108855 5.342311 7.057890 6.031202 0.000000 8.228800 8.451841 4.734490 5.801978 5.364971 3.950225 6.269271 6.251234 3.456423 3.430601 2.186695 6.725724 7.019726 2.167017 1.095854 2.759530 4.657227 7.229376 6.026725 7.075493 5.851985 4.335321 7.243356 6.063460 7.636139 6.523803 2.501894 0.000000 7.008844 8.182312 7.180004 7.029385 4.954564 4.087054 5.182917 6.186645 4.902929 2.663057 2.183182 6.119390 6.382649 4.632708 3.477267 1.103011 6.347146 5.892082 4.371865 7.080009 6.403149 2.398026 7.020307 5.785137 6.480602 5.820039 5.602562 3.831224 0.000000 7.573554 9.225528 6.842248 7.096508 5.680140 4.517101 6.003600 6.952557 4.879399 3.271245 2.172586 6.595953 7.467161 4.201660 2.890292 1.106400 6.263145 6.904808 5.290835 7.778227 6.995590 3.516489 7.456515 5.981118 7.706828 6.974537 4.967268 2.850127 1.785130 0.000000 8.349597 8.584718 6.881666 7.294667 5.665387 4.526245 6.279730 6.703234 4.894760 3.291762 2.176006 7.176814 6.955111 4.180197 2.846912 1.105937 6.361626 7.045537 5.675874 7.681386 6.626738 3.523463 7.939172 6.749797 7.303525 6.243083 4.943814 2.768446 1.786855 1.777598 0.000000 7.358952 6.618061 0.994726 2.348819 4.918965 4.496982 5.941389 4.732035 3.250266 5.693618 5.964386 5.590580 6.119978 3.701444 5.093831 7.445640 1.960511 6.640069 6.641774 4.723963 3.981707 6.636793 5.144820 5.214526 6.947983 6.388557 3.249422 5.697185 8.091809 7.760955 7.860504 0.000000 C12H15Cl2NO2 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 0 261.0398999999998 AuxInfo=1/0/N:16,15,14,12,13,7,8,10,11,9,6,17,1,2,5,3,4/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NC3CCC3C3C3CCC3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s10;s1s7;s2s8;s9;s11s14;s11;s3s4s9;s7;s7;s8;s8;s10;s12;s12;s13;s13;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3099332 0.2498467 0.2004828 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= 9870 NPrTT= 48605 LenC2= 8747 LenP2D= 27823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.09D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1590.27526563650 -1590.25183009193 0.023435544568 -1590.43663103375 -0.184800941815 -1590.40324639177 0.033384641981 -1590.56077492413 -0.157528532358 -1590.56807061415 -0.007295690020 -1590.56947218012 -0.001401565973 -1590.56991308402 -0.000440903902 -1590.56992661461 -0.000013530592 -1590.56992757251 -0.000000957895 -1590.57011861939 -0.000191046884 -1590.57011871954 -0.000000100152 -1590.57011865364 0.000000065907 -1590.57011890231 -0.000000248673 -1590.57011891127 -0.000000008961 -1590.57011891224 -0.000000000970 -1590.57011891233 -0.000000000092 -1590.57011891231 0.000000000020 -1590.57011891234 -0.000000000022 -1590.57011891 19 1.584680036323e+03 -6.589901891470e+03 1.994546595286e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753364. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.05D-14 1.01D-09 XBig12= 4.65D+02 9.43D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.05D-14 1.01D-09 XBig12= 1.62D+02 3.16D+00. 96 vectors produced by pass 2 Test12= 1.05D-14 1.01D-09 XBig12= 6.04D-01 7.48D-02. 96 vectors produced by pass 3 Test12= 1.05D-14 1.01D-09 XBig12= 4.68D-04 1.44D-03. 70 vectors produced by pass 4 Test12= 1.05D-14 1.01D-09 XBig12= 5.43D-08 1.91D-05. 7 vectors produced by pass 5 Test12= 1.05D-14 1.01D-09 XBig12= 6.62D-12 2.30D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.01D-09 XBig12= 1.47D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 463 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.917 -4.684 153.182 -12.277 -25.573 153.449 395.688 -23.742 257.142 -27.229 -72.053 279.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2147.400S Fri Nov 3 23:06:12 2017 -100.68691 -100.68459 -18.81192 -18.76836 -14.03442 -10.04289 -9.97155 -9.95850 -9.95340 -9.95294 -9.94639 -9.93879 -9.93610 -9.92366 -9.91929 -9.91580 -9.90762 -9.16551 -9.16323 -6.99120 -6.98877 -6.97774 -6.97748 -6.97555 -6.97525 -1.01783 -0.93565 -0.88234 -0.79637 -0.77253 -0.76378 -0.72929 -0.70061 -0.68799 -0.65697 -0.63977 -0.59225 -0.58312 -0.56843 -0.55362 -0.51926 -0.48954 -0.46762 -0.45840 -0.43779 -0.43325 -0.41977 -0.41440 -0.40491 -0.40383 -0.39713 -0.39201 -0.38804 -0.36937 -0.35901 -0.35673 -0.35124 -0.34717 -0.34058 -0.33338 -0.32950 -0.32681 -0.31794 -0.27814 -0.26051 -0.25518 -0.25446 -0.25201 -0.24993 -0.24083 -0.23556 -0.18841 -0.09470 -0.05593 -0.03283 -0.01605 -0.00924 0.03656 0.06821 0.07679 0.08065 0.08747 0.08775 0.09840 0.10657 0.11232 0.12156 0.12915 0.13504 0.14140 0.14487 0.15446 0.15827 0.16956 0.17767 0.17904 0.18704 0.19000 0.19461 0.19788 0.21001 0.22439 0.23012 0.23171 0.23992 0.25229 0.25594 0.26048 0.27629 0.28475 0.30049 0.30604 0.30937 0.31335 0.32991 0.33832 0.34051 0.35216 0.35567 0.36396 0.37374 0.38235 0.39022 0.39327 0.40016 0.41161 0.42348 0.42538 0.43314 0.44060 0.45101 0.46548 0.47404 0.48275 0.48660 0.51290 0.53408 0.54033 0.56214 0.59707 0.60933 0.61226 0.62075 0.63700 0.65645 0.66106 0.68730 0.70243 0.70983 0.71853 0.72620 0.73277 0.75102 0.77618 0.79243 0.81605 0.82669 0.84263 0.86460 0.87132 0.87888 0.89112 0.91197 0.93904 0.94978 0.95539 0.97404 0.98794 0.99138 1.00409 1.04387 1.04972 1.05810 1.07740 1.08749 1.09400 1.12279 1.12812 1.15059 1.16519 1.18248 1.21085 1.23935 1.25398 1.27863 1.32576 1.42303 1.43153 1.49958 1.63263 1.75490 5.90574 5.90794 5.90862 5.91112 5.92525 5.92883 8.66508 8.68595 22.27245 22.47209 22.50041 22.50870 22.55669 22.57692 22.60179 22.62390 22.62453 22.67762 22.69788 22.77273 31.54970 41.46151 41.56149 217.53944 217.56250 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.076731 -0.063307 -0.441570 -0.259678 -0.241051 0.423358 -0.345135 -0.315686 0.093625 -0.597113 0.482492 -0.566480 -0.595653 -0.318678 -0.374160 -0.806016 0.095501 0.226492 0.243441 0.248462 0.250005 0.243884 0.289594 0.272747 0.259179 0.269378 0.279281 0.239424 0.227995 0.237504 0.235134 0.383762 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 Cl Cl O O N C C C C C C C C C C C C -0.076731 -0.063307 -0.057809 -0.259678 -0.241051 0.423358 0.124799 0.182781 0.093625 -0.353229 0.482492 -0.004139 -0.067096 -0.039397 -0.134736 -0.105383 0.095501 0.00000 1.63610995e+00 -8.11113127e-02 -5.72694987e-01 2.14916894e+02 -4.68429962e+00 1.53181774e+02 -1.22765112e+01 -2.55726083e+01 1.53448903e+02 -3.4821 -0.0025 -0.0017 0.0006 4.1573 6.6069 28.9226 30.5438 41.3346 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