Gaussian 09 GINC-KIMIK2028 CBGUSER 000268088 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 247.61889999999988 0 1 AuxInfo=1/0/N:9,17,15,16,12,13,18,10,6,7,11,14,8,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:29ClNN2N2N2CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s6;s2s4;s6;s2s3;s3s8;s7;s7;s1s5s11;s12;s13;s15s16;s4s5;s6;s9;s9;s9;s10;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5858.inp" -scrdir="/scratch/" chk=000268088.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268088 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R30 R31 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 9 9 9 10 11 12 12 13 13 15 15 16 16 17 18 14 6 8 10 10 11 8 18 14 18 7 9 19 12 13 11 20 21 22 23 14 15 24 16 25 17 26 17 27 28 29 1.7044 1.4907 1.3963 1.4292 1.3406 1.4013 1.3725 1.3517 1.3473 1.3857 1.5183 1.5288 1.1323 1.4035 1.4013 1.4531 1.0983 1.0995 1.0964 1.0839 1.413 1.3972 1.0904 1.3981 1.0892 1.3987 1.0897 1.3982 1.0894 1.0893 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 10 8 14 2 2 2 7 7 9 6 6 12 2 2 4 6 6 6 20 20 21 2 2 3 3 3 8 7 7 15 7 7 16 1 1 5 12 12 17 13 13 17 15 15 16 4 4 5 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 10 10 11 18 18 7 9 19 9 19 19 12 13 13 4 11 11 20 21 22 21 22 22 3 23 23 8 14 14 15 24 24 16 25 25 5 11 11 17 26 26 17 27 27 16 28 28 5 29 29 125.7551 128.1091 106.0744 105.8664 113.9917 118.7934 108.7226 109.7618 106.6808 113.9878 109.2787 108.1566 118.481 121.9083 119.6099 130.2068 105.8164 123.9753 110.7324 111.1094 113.0073 107.2548 107.5257 106.9404 112.5967 121.5433 125.8521 109.6449 134.3537 116.0013 120.1357 120.2022 119.6616 120.0894 120.4405 119.4689 118.6551 120.7284 120.6165 120.1234 119.8571 120.0194 120.1953 119.8354 119.9693 119.8454 120.0635 120.0912 126.6218 117.7755 115.6027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 8 8 8 10 10 10 6 6 10 10 6 6 8 8 11 11 10 10 18 18 8 8 18 18 14 14 2 2 9 9 19 19 2 2 2 7 7 7 19 19 19 6 6 13 13 6 6 12 12 2 2 4 4 3 3 8 8 7 7 24 24 7 7 25 25 12 12 26 26 13 13 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 11 11 8 8 18 18 14 14 18 18 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 9 19 7 9 19 4 11 4 11 3 23 3 23 2 23 8 14 2 11 5 29 1 11 4 29 12 13 12 13 12 13 20 21 22 20 21 22 20 21 22 15 24 15 24 16 25 16 25 3 14 3 14 1 5 1 5 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 28 136.8311 -97.867 19.0896 -46.4258 78.8761 -164.1673 -2.7872 177.6526 179.8793 0.319 -177.6076 3.3507 -0.3578 -179.3995 0.229 179.2214 -0.016 -179.8356 -179.5432 -0.0534 -0.0221 -179.9977 179.9252 -0.0723 0.0865 -179.9374 -88.3904 91.3011 148.8195 -31.4889 27.6899 -152.6186 -176.6242 64.2911 -55.9246 -54.4034 -173.4881 66.2961 67.3482 -51.7365 -171.9523 -179.9998 0.2692 0.3013 -179.4296 179.9467 0.3409 -0.3651 -179.9709 -0.1989 179.6575 -179.7939 0.0625 -0.1819 179.8156 -179.9928 0.0047 -0.0825 -179.9758 179.6499 -0.2435 0.2107 -179.8219 179.8204 -0.2123 -0.0739 179.9952 179.8193 -0.1116 0.0099 179.9408 -179.9574 -0.0265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 174 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= 46163 LenC2= 8026 LenP2D= 26558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.68D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00160 0.00433 0.01094 0.01440 0.01680 0.01733 0.01749 0.01994 0.02030 0.02091 0.02093 0.02106 0.02109 0.02112 0.02116 0.02117 0.02133 0.02163 0.03541 0.04312 0.04589 0.05166 0.05332 0.05531 0.05722 0.06886 0.13618 0.15443 0.15982 0.15998 0.16000 0.16002 0.16003 0.16009 0.16033 0.16160 0.16684 0.18857 0.19255 0.21983 0.22011 0.22602 0.23564 0.23711 0.24495 0.24989 0.25109 0.25333 0.27095 0.27673 0.29241 0.30570 0.31941 0.33335 0.33635 0.33749 0.33898 0.34091 0.34576 0.34789 0.34859 0.34889 0.34928 0.35322 0.35746 0.38549 0.41626 0.41904 0.42051 0.42689 0.44989 0.45574 0.45841 0.45908 0.46611 0.48151 0.49583 0.51691 0.53291 0.54753 RFO step: Lambda=-9.41422890D-08. 1 2 0.00058915 0.00000024 0.00000019 0.00000005 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 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.42342 2.82721 2.63334 2.65111 2.54606 2.65330 2.56584 2.57613 2.53896 2.59836 2.89923 2.91475 2.09293 2.68356 2.67476 2.72348 2.08593 2.08411 2.08691 2.05544 2.66817 2.66455 2.07332 2.67384 2.06904 2.67504 2.07006 2.66832 2.07034 2.07014 2.06450 2.18394 2.24514 1.85199 1.81499 1.96704 2.07174 1.91967 1.91335 1.81470 2.02143 1.89846 1.88443 2.07107 2.13870 2.07338 2.23677 1.84126 2.20514 1.92674 1.91409 1.95152 1.88573 1.89573 1.88844 1.98792 2.12432 2.17073 1.92860 2.35986 1.99473 2.10813 2.08540 2.08965 2.10375 2.10022 2.07920 2.06149 2.10268 2.11902 2.09520 2.09243 2.09556 2.09895 2.08943 2.09481 2.08697 2.09759 2.09862 2.20870 2.04533 2.02915 2.46389 -1.57751 0.43367 -0.75757 1.48422 -2.78779 -0.06603 3.08171 3.14048 0.00503 -3.07930 0.08405 -0.00568 -3.12551 0.00361 3.12277 -0.00019 -3.13897 -3.13279 0.00145 -0.00325 3.13948 -3.14057 -0.00010 0.00271 -3.14001 -1.09092 2.05936 3.01124 -0.12168 0.88602 -2.24690 3.07067 0.99485 -1.09993 -1.02823 -3.10406 1.08435 1.10445 -0.97137 -3.06616 -3.13569 0.00671 -0.00245 3.13995 3.13472 0.00012 0.00182 -3.13278 -0.00314 3.13628 -3.13874 0.00068 -0.00543 3.13731 3.13905 -0.00139 0.00086 3.14038 -3.14154 -0.00202 0.00038 -3.14011 3.13507 -0.00542 0.00137 3.14050 -3.13814 0.00098 -0.00199 -3.14111 3.13849 -0.00063 -0.00002 0.00002 -0.00007 0.00003 -0.00002 -0.00009 0.00000 -0.00009 -0.00008 0.00005 0.00002 -0.00004 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00007 -0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 -0.00003 0.00003 -0.00006 0.00006 0.00001 -0.00002 0.00007 -0.00025 -0.00066 -0.00018 -0.00059 -0.00028 -0.00069 0.00051 0.00058 0.00057 0.00033 0.00039 0.00039 0.00041 0.00048 0.00047 -0.00036 -0.00033 0.00004 0.00007 0.00035 0.00031 -0.00006 -0.00010 -0.00005 -0.00005 0.00002 0.00003 -0.00005 -0.00001 -0.00006 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00004 0.00008 0.00007 0.00012 -0.00004 -0.00003 -0.00003 -0.00001 0.00002 0.00000 -0.00003 -0.00004 -0.00009 0.00002 -0.00010 0.00008 -0.00002 -0.00009 0.00001 -0.00011 -0.00005 0.00009 0.00004 -0.00006 0.00001 0.00003 -0.00005 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00005 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00015 -0.00009 -0.00006 -0.00004 -0.00003 -0.00001 0.00011 0.00000 0.00008 -0.00013 -0.00007 0.00003 0.00007 -0.00010 0.00002 -0.00003 0.00004 -0.00001 0.00003 0.00003 -0.00003 0.00002 -0.00004 -0.00001 0.00004 -0.00012 0.00008 0.00003 -0.00007 0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00003 0.00006 -0.00001 -0.00005 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00007 0.00002 -0.00008 -0.00055 -0.00063 -0.00056 -0.00062 -0.00070 -0.00063 0.00000 -0.00006 0.00006 0.00001 -0.00001 0.00004 -0.00006 -0.00001 0.00008 0.00003 -0.00008 -0.00007 -0.00008 -0.00002 0.00008 -0.00006 -0.00005 0.00008 -0.00012 0.00003 0.00028 0.00073 0.00028 0.00074 0.00039 0.00085 0.00047 0.00041 0.00043 0.00053 0.00047 0.00048 0.00036 0.00030 0.00032 0.00020 0.00029 -0.00023 -0.00015 -0.00028 -0.00018 0.00017 0.00027 0.00004 0.00004 -0.00001 -0.00001 0.00011 -0.00002 0.00012 -0.00002 0.00012 0.00014 0.00003 0.00005 0.00001 -0.00004 -0.00009 -0.00014 0.00007 -0.00003 0.00005 -0.00005 -0.00013 -0.00003 -0.00008 0.00001 -0.00011 0.00010 -0.00019 0.00015 -0.00006 -0.00032 0.00000 -0.00025 -0.00024 0.00014 0.00008 -0.00020 0.00000 0.00004 -0.00009 0.00010 0.00004 0.00002 0.00002 -0.00002 0.00018 -0.00001 0.00000 0.00005 0.00000 0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00034 -0.00031 -0.00003 0.00006 0.00006 0.00008 -0.00010 0.00002 0.00015 -0.00002 -0.00007 0.00005 -0.00009 0.00002 0.00007 0.00005 -0.00001 -0.00004 0.00003 0.00007 0.00014 -0.00005 -0.00008 -0.00011 -0.00005 -0.00012 0.00018 0.00003 0.00001 -0.00004 -0.00004 0.00004 0.00000 -0.00003 -0.00004 0.00007 0.00022 -0.00018 -0.00004 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00013 -0.00011 0.00043 0.00034 0.00048 0.00052 0.00044 0.00058 -0.00001 0.00001 -0.00007 -0.00005 0.00000 -0.00006 0.00010 0.00004 -0.00010 -0.00004 0.00007 0.00006 -0.00002 -0.00005 0.00011 -0.00012 0.00000 0.00009 -0.00014 0.00010 0.00003 0.00008 0.00010 0.00015 0.00011 0.00016 0.00099 0.00099 0.00100 0.00085 0.00086 0.00087 0.00078 0.00078 0.00079 -0.00016 -0.00004 -0.00020 -0.00008 0.00007 0.00013 0.00011 0.00018 -0.00001 -0.00001 0.00001 0.00001 0.00006 -0.00003 0.00006 -0.00003 0.00013 0.00014 0.00001 0.00001 0.00004 0.00005 -0.00002 -0.00002 0.00003 -0.00006 0.00002 -0.00006 -0.00011 -0.00003 -0.00011 -0.00003 3.42331 2.82731 2.63314 2.65126 2.54600 2.65298 2.56584 2.57588 2.53872 2.59850 2.89931 2.91455 2.09292 2.68360 2.67468 2.72359 2.08597 2.08413 2.08693 2.05542 2.66835 2.66454 2.07332 2.67390 2.06904 2.67509 2.07006 2.66831 2.07034 2.07015 2.06448 2.18428 2.24483 1.85197 1.81505 1.96710 2.07182 1.91957 1.91337 1.81485 2.02141 1.89839 1.88448 2.07098 2.13872 2.07345 2.23682 1.84126 2.20509 1.92677 1.91416 1.95166 1.88567 1.89565 1.88833 1.98786 2.12420 2.17090 1.92862 2.35986 1.99469 2.10809 2.08544 2.08966 2.10372 2.10018 2.07927 2.06171 2.10250 2.11898 2.09518 2.09247 2.09553 2.09894 2.08943 2.09481 2.08700 2.09757 2.09861 2.20868 2.04546 2.02904 2.46432 -1.57717 0.43415 -0.75705 1.48465 -2.78722 -0.06604 3.08172 3.14041 0.00498 -3.07931 0.08399 -0.00558 -3.12548 0.00351 3.12273 -0.00012 -3.13891 -3.13281 0.00140 -0.00313 3.13936 -3.14057 -0.00001 0.00257 -3.13991 -1.09088 2.05943 3.01134 -0.12153 0.88613 -2.24674 3.07166 0.99584 -1.09893 -1.02738 -3.10320 1.08521 1.10523 -0.97059 -3.06537 -3.13584 0.00667 -0.00264 3.13987 3.13479 0.00025 0.00193 -3.13260 -0.00315 3.13627 -3.13873 0.00070 -0.00537 3.13729 3.13911 -0.00142 0.00099 3.14051 -3.14153 -0.00201 0.00042 -3.14006 3.13505 -0.00544 0.00140 3.14044 -3.13812 0.00092 -0.00210 -3.14114 3.13838 -0.00066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000019 0.002204 0.000589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.059996e-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 R30 R31 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 9 9 9 10 11 12 12 13 13 15 15 16 16 17 18 14 6 8 10 10 11 8 18 14 18 7 9 19 12 13 11 20 21 22 23 14 15 24 16 25 17 26 17 27 28 29 1.8116 1.4961 1.3935 1.4029 1.3473 1.4041 1.3578 1.3632 1.3436 1.375 1.5342 1.5424 1.1075 1.4201 1.4154 1.4412 1.1038 1.1029 1.1043 1.0877 1.4119 1.41 1.0972 1.4149 1.0949 1.4156 1.0954 1.412 1.0956 1.0955 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 8 10 8 14 2 2 2 7 7 9 6 6 12 2 2 4 6 6 6 20 20 21 2 2 3 3 3 8 7 7 15 7 7 16 1 1 5 12 12 17 13 13 17 15 15 16 4 4 5 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 10 10 11 18 18 7 9 19 9 19 19 12 13 13 4 11 11 20 21 22 21 22 22 3 23 23 8 14 14 15 24 24 16 25 25 5 11 11 17 26 26 17 27 27 16 28 28 5 29 29 125.1303 128.6368 106.1114 103.9915 112.703 118.702 109.9892 109.6267 103.9748 115.8194 108.7737 107.9699 118.6638 122.5387 118.7957 128.1574 105.4965 126.3451 110.3939 109.6693 111.814 108.0441 108.6171 108.1998 113.8993 121.7146 124.3734 110.5004 135.2098 114.2896 120.7868 119.4848 119.7284 120.5359 120.3337 119.1293 118.1144 120.4748 121.4107 120.0459 119.8875 120.0665 120.261 119.7153 120.0237 119.5745 120.183 120.2423 126.5493 117.1889 116.2617 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 8 8 8 10 10 10 6 6 10 10 6 6 8 8 11 11 10 10 18 18 8 8 18 18 14 14 2 2 9 9 19 19 2 2 2 7 7 7 19 19 19 6 6 13 13 6 6 12 12 2 2 4 4 3 3 8 8 7 7 24 24 7 7 25 25 12 12 26 26 13 13 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 11 11 8 8 18 18 14 14 18 18 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 9 19 7 9 19 4 11 4 11 3 23 3 23 2 23 8 14 2 11 5 29 1 11 4 29 12 13 12 13 12 13 20 21 22 20 21 22 20 21 22 15 24 15 24 16 25 16 25 3 14 3 14 1 5 1 5 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 141.1704 -90.3846 24.8473 -43.4057 85.0393 -159.7288 -3.7832 176.5687 179.9361 0.2879 -176.4311 4.8158 -0.3255 -179.0785 0.2068 178.9216 -0.0109 -179.8498 -179.4958 0.0832 -0.186 179.8792 -179.9414 -0.0058 0.1553 -179.9093 -62.5049 117.9924 172.5312 -6.9715 50.7649 -128.7377 175.9366 57.0008 -63.0215 -58.9135 -177.8493 62.1284 63.2803 -55.6554 -175.6777 -179.6617 0.3845 -0.1401 179.906 179.6064 0.0068 0.1044 -179.4952 -0.1799 179.6956 -179.8364 0.0391 -0.3111 179.7548 179.8545 -0.0796 0.0493 179.9303 -179.997 -0.116 0.0219 -179.9148 179.6262 -0.3104 0.0787 179.9372 -179.802 0.0564 -0.1141 -179.9725 179.8223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.61889999999988 AuxInfo=1/0/N:9,17,15,16,12,13,18,10,6,7,11,14,8,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:29ClNN2N2N2CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s6;s2s4;s6;s2s3;s3s8;s7;s7;s1s5s11;s12;s13;s15s16;s4s5;s6;s9;s9;s9;s10;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.981958 0.000000 3.296215 2.304850 0.000000 4.546276 2.511530 3.644725 0.000000 2.631034 4.111628 3.761725 2.445806 0.000000 6.439918 1.490744 3.743448 3.158004 5.265596 0.000000 7.256428 2.445491 4.298533 4.389820 6.361199 1.518258 0.000000 4.026224 1.396282 2.333263 1.372538 2.740058 2.569912 3.678918 0.000000 7.103706 2.469932 4.423412 3.932843 5.975582 1.528770 2.555282 3.431096 0.000000 4.576625 1.429193 1.340635 3.610514 4.520971 2.625778 3.046860 2.257714 3.325734 0.000000 2.713418 2.273088 1.401310 2.494850 2.398052 3.727133 4.607249 1.453054 4.484697 2.188195 0.000000 7.643244 3.244291 4.963644 4.692083 6.625932 2.511456 1.403548 4.186951 3.783139 3.893443 5.122764 0.000000 7.949994 3.313327 4.746932 5.573380 7.396106 2.552982 1.401277 4.685163 2.971386 3.425463 5.386245 2.424262 0.000000 1.704398 3.584307 2.593961 2.842574 1.347254 4.959781 5.915272 2.430651 5.678874 3.589296 1.412989 6.296801 6.774936 0.000000 8.641639 4.474488 5.901302 6.038890 7.841797 3.803894 2.427190 5.466286 4.930193 4.843348 6.244416 1.397215 2.797404 7.426641 0.000000 8.914800 4.525243 5.721512 6.745931 8.502379 3.831419 2.425393 5.856709 4.339609 4.477237 6.462892 2.795711 1.398065 7.836467 2.420258 0.000000 9.232927 5.002214 6.237324 6.945902 8.702128 4.321619 2.803814 6.188312 5.156554 5.091824 6.840220 2.422818 2.423996 8.128532 1.398677 1.398177 0.000000 3.919783 3.642513 4.109166 1.351676 1.385735 4.484134 5.675037 2.284639 5.196736 4.470619 2.734317 5.894062 6.837295 2.352399 7.191794 7.982593 8.139354 0.000000 6.674614 2.115050 4.394044 2.729736 5.084586 1.132295 2.173103 2.657635 2.167498 3.473628 4.036385 2.624882 3.427338 5.064394 4.002509 4.568167 4.798944 4.071488 0.000000 8.178339 3.429999 5.467982 4.743648 6.932742 2.175380 2.783133 4.400876 1.098331 4.303176 5.535170 3.899339 3.048702 6.717512 4.911369 4.268137 5.064344 6.039855 2.552701 0.000000 6.865361 2.769650 4.589465 3.559353 5.538402 2.181024 3.502193 3.311419 1.099527 3.733756 4.391950 4.609821 4.053872 5.402411 5.855521 5.429504 6.199157 4.710073 2.455675 1.769666 0.000000 7.077428 2.730994 4.214771 4.580396 6.336466 2.202148 2.906074 3.815656 1.096397 3.103625 4.570319 4.280188 2.859503 5.832924 5.276642 4.209142 5.250267 5.762005 3.108533 1.770218 1.764530 0.000000 5.455714 2.199635 2.162052 4.605003 5.600081 2.927539 2.909949 3.287897 3.454954 1.083943 3.243467 3.869852 2.834683 4.623401 4.586908 3.757169 4.542251 5.536230 3.947748 4.294465 4.091746 2.991111 0.000000 7.378150 3.302200 5.071332 4.138253 6.089904 2.704683 2.167685 3.905246 4.104671 4.183301 4.943135 1.090447 3.414926 5.950459 2.156214 3.886127 3.408419 5.263543 2.390662 4.282305 4.727937 4.780455 4.422060 0.000000 7.945605 3.430746 4.698092 5.772992 7.514500 2.777715 2.167114 4.817654 2.663174 3.386711 5.429458 3.415691 1.089172 6.832482 3.886526 2.153857 3.406718 7.015156 3.793738 2.792186 3.714309 2.190292 2.692085 4.321596 0.000000 9.128785 5.268991 6.619624 6.541142 8.266570 4.668544 3.413686 6.097646 5.879474 5.677984 6.861841 2.157654 3.887060 7.934530 1.089659 3.408376 2.160701 7.606846 4.681190 5.842646 6.743247 6.303555 5.506672 2.479330 4.976182 0.000000 9.586609 5.346418 6.333903 7.673922 9.358316 4.708636 3.411448 6.712934 4.982071 5.116425 7.214283 3.885131 2.157989 8.609042 3.407896 1.089420 2.159520 8.901783 5.526700 4.859921 6.075560 4.659265 4.243796 4.975545 2.475886 4.308755 0.000000 10.107349 6.054962 7.147423 7.984130 9.678527 5.410839 3.893080 7.222111 6.214659 6.052793 7.808032 3.409820 3.411035 9.077239 2.160845 2.160690 1.089266 9.149890 5.863697 6.069529 7.268611 6.263526 5.440661 4.306692 4.304495 2.489504 2.488515 0.000000 4.742377 4.586799 5.212384 2.105930 2.111773 5.224454 6.434453 3.293949 5.876248 5.526704 3.836632 6.553602 7.663899 3.322937 7.856092 8.802767 8.889632 1.103508 4.624350 6.611475 5.295202 6.548863 6.577854 5.809928 7.873625 8.190540 9.755716 9.893832 0.000000 0.8685122 0.1939306 0.1833262 -10.00978 -9.99711 -9.98703 -9.98162 -9.97795 -9.96113 -9.93371 -9.92299 -9.92221 -9.92146 -9.92114 -9.92083 -9.90937 -9.19671 -7.02215 -7.00922 -7.00723 -0.96932 -0.91960 -0.86512 -0.84052 -0.80351 -0.79321 -0.74084 -0.71231 -0.69933 -0.68275 -0.62095 -0.61738 -0.60746 -0.56716 -0.56512 -0.53520 -0.51017 -0.49707 -0.48253 -0.45475 -0.44321 -0.43578 -0.43201 -0.42122 -0.41603 -0.40512 -0.39590 -0.39412 -0.38626 -0.36134 -0.35771 -0.34945 -0.34160 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22401 0.97476 1.00919 1.09979 0.89518 1.79576 1.79678 1.79599 0.22719 0.22715 0.22754 0.84246 0.85445 0.84078 0.76683 0.78971 0.80031 1.15928 0.83091 0.83271 0.72047 0.98145 1.01029 1.07040 0.11262 0.15400 0.31199 1.15982 0.83025 0.89178 0.76730 0.91713 1.02904 0.95766 -0.04262 0.24039 0.27976 1.15973 0.83035 0.88695 0.72800 0.99713 0.98319 0.95253 0.02594 0.16197 0.28915 1.15975 0.83035 0.88760 0.72892 1.13606 0.91434 0.87918 0.26420 -0.00185 0.15637 1.17434 0.81402 0.72930 0.65924 0.80198 0.93367 0.86411 0.02993 0.17965 0.04170 1.17435 0.81393 0.75366 0.38595 0.86340 0.90259 0.84080 -0.07943 -0.16304 0.03241 1.17430 0.81412 0.76783 0.27531 0.84462 0.88069 0.85568 0.00256 0.07889 0.17653 1.17420 0.81429 0.72561 0.69767 0.94097 0.91404 0.87576 0.24307 0.18252 0.14945 1.17446 0.81414 0.78365 0.43987 0.93478 0.82088 0.79663 0.11017 0.14212 0.17575 1.17427 0.81400 0.75867 0.34487 0.91118 0.85211 0.85470 -0.16291 0.15186 0.19218 1.17437 0.81401 0.75386 0.54383 0.88473 0.90489 0.83812 0.16373 0.18832 0.14187 1.17434 0.81401 0.75141 0.53508 0.87838 0.90422 0.85530 0.08522 0.19386 0.17221 1.17434 0.81403 0.75813 0.62710 0.89537 0.86654 0.82371 0.16206 0.06700 0.13789 1.17439 0.81410 0.75654 0.51734 0.87092 0.90665 0.84289 0.05571 0.11329 0.17746 1.17438 0.81409 0.75472 0.52614 0.87977 0.90810 0.83461 0.13516 0.12232 0.10842 1.17439 0.81413 0.75665 0.52688 0.88769 0.88830 0.84314 0.16145 0.01123 0.17049 1.17447 0.81424 0.78281 0.48315 0.84826 0.90151 0.80114 0.18943 0.16630 0.19827 0.50033 0.24406 0.50990 0.25041 0.51067 0.24064 0.51455 0.26626 0.51245 0.19671 0.51776 0.23515 0.51960 0.24148 0.51814 0.24594 0.51858 0.24628 0.51810 0.24319 0.50921 0.24149 6.0746 -0.4024 1.7083 6.3230 -119.0301 -109.8969 -109.6148 5.1073 -6.6093 5.7638 -6.1828 2.9504 3.2324 5.1073 -6.6093 5.7638 201.7813 -42.8542 22.6185 46.9602 3.4807 -8.3540 39.5234 -15.8772 8.6574 7.5549 -6413.4063 -862.2992 -909.5409 116.8847 -273.1496 148.4713 105.8276 -71.7778 101.3070 -1118.4430 -1125.0450 -299.8556 33.4810 -58.4189 18.4308 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 0 247.61889999999988 AuxInfo=1/0/N:9,17,15,16,12,13,18,10,6,7,11,14,8,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:29ClNN2N2N2CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s6;s2s4;s6;s2s3;s3s8;s7;s7;s1s5s11;s12;s13;s15s16;s4s5;s6;s9;s9;s9;s10;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.057824 0.000000 3.375998 2.305413 0.000000 4.644015 2.474541 3.646476 0.000000 2.716796 4.082366 3.771643 2.445711 0.000000 6.516882 1.496097 3.750662 3.098130 5.222781 0.000000 7.395587 2.482213 4.341110 4.393853 6.391337 1.534208 0.000000 4.100297 1.393501 2.337911 1.357782 2.710145 2.565057 3.728776 0.000000 7.136955 2.483460 4.454323 3.769377 5.839971 1.542419 2.606559 3.370740 0.000000 4.656066 1.402908 1.347316 3.564780 4.496796 2.612942 3.061638 2.234954 3.374763 0.000000 2.805336 2.256564 1.404066 2.498016 2.403342 3.712856 4.647249 1.441206 4.440849 2.168275 0.000000 7.436282 3.057325 4.596866 4.673474 6.490314 2.541755 1.420078 4.062292 3.904720 3.514622 4.861198 0.000000 8.460567 3.585300 5.218590 5.650824 7.634013 2.587129 1.415423 4.928942 2.977829 3.876008 5.745072 2.440583 0.000000 1.811594 3.556475 2.603616 2.833293 1.343560 4.926712 5.950370 2.396818 5.587965 3.572471 1.411935 6.063951 7.108062 0.000000 8.512470 4.370347 5.625576 6.062840 7.777510 3.849930 2.460601 5.412176 5.063858 4.569084 6.070878 1.410021 2.823735 7.277472 0.000000 9.424259 4.757343 6.146867 6.848227 8.758725 3.881915 2.457755 6.093027 4.390533 4.854826 6.802702 2.818475 1.414937 8.171736 2.443494 0.000000 9.451382 5.079653 6.327516 7.027218 8.826230 4.379229 2.845652 6.299485 5.263911 5.151333 6.946997 2.447599 2.451426 8.250241 1.415568 1.412016 0.000000 4.003449 3.615573 4.116860 1.363229 1.374993 4.438295 5.698979 2.265115 5.037734 4.438530 2.739763 5.859192 6.971262 2.338843 7.210320 8.143833 8.252149 0.000000 6.696517 2.065242 4.340227 2.650651 5.002226 1.107528 2.161970 2.610063 2.158642 3.395962 3.969896 2.759267 3.334999 4.979271 4.110783 4.519703 4.833980 4.001582 0.000000 8.199407 3.444972 5.517355 4.523719 6.747841 2.187254 2.870133 4.319891 1.103827 4.379010 5.483977 4.172160 2.952818 6.602004 5.191723 4.274638 5.237579 5.816092 2.519414 0.000000 6.759782 2.703337 4.511080 3.295110 5.271043 2.177268 3.538097 3.141812 1.102863 3.689729 4.227406 4.707436 4.068225 5.177366 5.969163 5.481471 6.296073 4.433201 2.457717 1.785749 0.000000 7.188690 2.784717 4.313387 4.482959 6.280367 2.205575 2.916194 3.815535 1.104347 3.217482 4.596587 4.281912 2.925851 5.822699 5.301169 4.282137 5.305205 5.675320 3.095123 1.793414 1.787930 0.000000 5.531103 2.180725 2.157104 4.560330 5.579940 2.920299 2.897887 3.271361 3.561093 1.087694 3.225211 3.419957 3.358641 4.610833 4.222379 4.174098 4.552738 5.507197 3.878464 4.451756 4.120296 3.158676 0.000000 6.824658 2.913787 4.355008 4.050464 5.743072 2.724236 2.180387 3.576591 4.242420 3.507229 4.374406 1.097155 3.435049 5.423454 2.173982 3.915626 3.440193 5.118460 2.633624 4.624770 4.838945 4.759853 3.711995 0.000000 8.709108 3.855166 5.477426 5.878619 7.874254 2.815222 2.183470 5.180448 2.596728 4.145574 6.002012 3.439333 1.094889 7.358249 3.918499 2.170040 3.436258 7.199561 3.643786 2.448879 3.683606 2.314269 3.624745 4.348598 0.000000 8.777054 5.077600 6.133752 6.546620 8.097136 4.715700 3.450312 5.955962 6.034284 5.236223 6.526505 2.174269 3.919151 7.624858 1.095429 3.437702 2.181185 7.584111 4.836391 6.188021 6.876253 6.321063 4.965195 2.499941 5.013921 0.000000 10.301174 5.662177 6.966459 7.803022 9.716641 4.761808 3.446557 7.028498 5.008690 5.674740 7.703541 3.914041 2.176959 9.094068 3.438119 1.095578 2.177651 9.110646 5.446537 4.780024 6.111126 4.752181 4.891666 5.011194 2.490988 4.345867 0.000000 10.343519 6.138721 7.246989 8.079598 9.822931 5.474638 3.941125 7.343607 6.330551 6.120822 7.927691 3.440836 3.444960 9.217563 2.182471 2.179907 1.095473 9.280716 5.905991 6.255835 7.375470 6.326319 5.458457 4.345176 4.339718 2.515146 2.511943 0.000000 4.816470 4.543909 5.208702 2.100698 2.100825 5.156124 6.435795 3.262347 5.675455 5.478849 3.831529 6.570399 7.714472 3.305454 7.915917 8.892545 8.985620 1.092487 4.543794 6.324433 4.988342 6.418410 6.532003 5.789272 7.928367 8.251381 9.862738 10.009987 0.000000 0.8950185 0.1890721 0.1771940 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 202 202 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 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= 46163 LenC2= 7998 LenP2D= 26445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.76D-04 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= 201 201 201 201 201 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1179.75376624239 -1179.76423932471 -0.010473082323 -1179.93300145280 -0.168762128083 -1179.93067643893 0.002325013870 -1179.98902588803 -0.058349449105 -1179.99397005850 -0.004944170473 -1179.99429286789 -0.000322809387 -1179.99437214442 -0.000079276525 -1179.99437627614 -0.000004131725 -1179.99454116836 -0.000164892223 -1179.99454149823 -0.000000329865 -1179.99454151049 -0.000000012257 -1179.99454180106 -0.000000290576 -1179.99454180437 -0.000000003306 -1179.99454180480 -0.000000000430 -1179.99454180486 -0.000000000062 -1179.99454180488 -0.000000000019 -1179.99454180 17 1.175655030901e+03 -5.407730650484e+03 1.731579361261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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. 2.38993110e+00 -1.58303800e-01 6.72087299e-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 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.029741796 0.026670101 -0.025451940 -0.010238405 0.002374392 -0.004016122 -0.002382852 0.006978279 -0.004666343 0.016951328 0.006197082 0.001208640 0.001602393 -0.008608630 0.005875502 -0.003235459 -0.010029913 0.002779509 -0.006228297 -0.005921718 0.006288092 -0.014263581 -0.000479826 -0.004177786 -0.001635732 0.000183867 0.009758284 -0.006100704 -0.018214247 0.009711349 0.015765782 -0.004587325 0.007452422 -0.002443142 -0.004670732 -0.001300535 -0.000502895 0.005639238 0.003574643 0.028151753 -0.022579000 0.022411595 0.001309417 -0.008750242 -0.007096207 0.005960980 0.008819038 0.000005978 0.008852374 0.000530961 -0.006499865 -0.010938244 0.002198323 -0.004621105 0.000062071 0.015248469 -0.005454194 0.003413754 -0.002126915 0.000896175 -0.003319410 -0.001140417 0.000175691 0.000260716 0.004731578 -0.002396977 0.000927567 0.001423907 -0.001302471 -0.002929397 -0.003017060 0.001036839 0.000118578 0.003151267 0.003165309 0.000987530 -0.003089667 -0.002377953 0.002586660 0.003343673 -0.000041173 0.003520476 0.000063933 -0.002433005 0.003488535 0.005661582 -0.002504354 0.029741796 0.009019819 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1180.00361196254 -1180.00371583287 -0.000103870331 -1180.00371551061 0.000000322262 -1180.00378391775 -0.000068407141 -1180.00378284564 0.000001072117 -1180.00378452610 -0.000001680462 -1180.00378460789 -0.000000081789 -1180.00378463946 -0.000000031567 -1180.00378463995 -0.000000000495 -1180.00378464009 -0.000000000143 -1180.00378464007 0.000000000021 -1180.00378464 11 1.175304466243e+03 -5.390205800112e+03 1.722985803245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707731 -14.085744 -14.033782 -14.026432 -14.020373 -10.015997 -9.999154 -9.988415 -9.985642 -9.980658 -9.966168 -9.939553 -9.926944 -9.925967 -9.925620 -9.925311 -9.925151 -9.914086 -9.186544 -7.012450 -6.999172 -6.997558 -0.978370 -0.926220 -0.864725 -0.838730 -0.797167 -0.776263 -0.739707 -0.716838 -0.695244 -0.681702 -0.625866 -0.620129 -0.613598 -0.566696 -0.562374 -0.537009 -0.511228 -0.498998 -0.481897 -0.456441 -0.446518 -0.435132 -0.429188 -0.422259 -0.413804 -0.404488 -0.392740 -0.390173 -0.384232 -0.362138 -0.359036 -0.351602 -0.340108 -0.334900 -0.320836 -0.316717 -0.281185 -0.276866 -0.270261 -0.262633 -0.248886 -0.246209 -0.240004 -0.237009 -0.222735 -0.096066 -0.065583 -0.063057 -0.056630 -0.027804 -0.016246 0.061596 0.063638 0.072197 0.075968 0.080656 0.091852 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5.909291 8.832575 22.293435 22.340391 22.439655 22.475717 22.519778 22.534778 22.538963 22.582672 22.612591 22.659935 22.665321 22.674816 22.758848 31.461086 31.489205 31.505069 31.540735 217.736585 137.016827 22.044222 22.045889 22.045546 22.046910 15.956276 15.952710 15.954894 15.956302 15.958675 15.951832 15.954979 15.954578 15.955548 15.955239 15.955143 15.956061 15.955895 21.398374 20.478949 20.497079 20.498883 1.779950 1.863860 2.018747 2.045621 1.562065 2.655780 1.656970 2.043954 1.596797 1.596488 1.765564 1.627629 1.731665 1.578369 1.528105 1.707322 1.377508 1.628004 1.237513 1.437931 1.269144 1.335416 1.427404 1.348559 1.495816 1.231620 1.238348 1.730033 1.543891 1.222555 1.278642 1.114303 1.104966 1.438403 1.432463 1.382460 1.971925 2.034411 2.421894 1.545556 1.642950 1.333889 1.433374 1.738652 2.004906 1.805547 1.798989 1.471330 1.467136 1.967032 2.891454 1.658506 1.359647 2.151881 1.235091 1.274776 1.539007 1.481333 1.178977 1.824595 1.296293 1.258811 1.349321 1.428080 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57.411290 57.405538 57.404654 57.404183 57.396408 57.384981 57.395918 57.392216 57.381310 80.072112 80.071380 80.068717 80.068974 561.954986 1.175304466243D+03 PT3228.400S Thu Mar 1 20:26:15 2018 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 N N N N C C C C C C C C C C C C C H H H H H H H H H H H 0.088289 -0.184116 -0.030506 -0.014955 0.045093 -0.227956 0.475371 0.129463 -0.717570 -0.192442 0.109068 -0.407728 -0.364037 -0.326152 -0.229286 -0.257720 -0.234357 -0.359576 0.255610 0.239697 0.248695 0.219183 0.290847 0.247090 0.238927 0.235912 0.235149 0.238707 0.249299 0.00000 -10.01600 -9.99915 -9.98841 -9.98564 -9.98066 -9.96617 -9.93955 -9.92694 -9.92597 -9.92562 -9.92531 -9.92515 -9.91409 -9.18654 -7.01245 -6.99917 -6.99756 -0.97837 -0.92622 -0.86472 -0.83873 -0.79717 -0.77626 -0.73971 -0.71684 -0.69524 -0.68170 -0.62587 -0.62013 -0.61360 -0.56670 -0.56237 -0.53701 -0.51123 -0.49900 -0.48190 -0.45644 -0.44652 -0.43513 -0.42919 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70773 -14.08574 -14.03378 -14.02643 -14.02037 -10.01600 -9.99915 -9.98841 -9.98564 -9.98066 -9.96617 -9.93955 -9.92694 -9.92597 -9.92562 -9.92531 -9.92515 -9.91409 -9.18654 -7.01245 -6.99917 -6.99756 -0.97837 -0.92622 -0.86472 -0.83873 -0.79717 -0.77626 -0.73971 -0.71684 -0.69524 -0.68170 -0.62587 -0.62013 -0.61360 -0.56670 -0.56237 -0.53701 -0.51123 -0.49900 -0.48190 -0.45644 -0.44652 -0.43513 -0.42919 -0.42226 -0.41380 -0.40449 -0.39274 -0.39017 -0.38423 -0.36214 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0.87235 0.24600 0.18129 0.15366 1.17443 0.81413 0.78346 0.43978 0.93486 0.82705 0.79854 0.10992 0.15383 0.16207 1.17427 0.81398 0.75991 0.33554 0.91250 0.85456 0.85543 -0.18541 0.15516 0.18847 1.17438 0.81403 0.75181 0.55683 0.90924 0.83890 0.86601 0.16112 0.20169 0.08874 1.17438 0.81402 0.75058 0.56894 0.89012 0.83918 0.88598 0.05539 0.22382 0.19785 1.17444 0.81404 0.75033 0.68292 0.86860 0.84727 0.81181 0.14303 0.10487 0.11078 1.17442 0.81413 0.75591 0.52916 0.88561 0.83868 0.87958 0.00779 0.17149 0.17631 1.17441 0.81412 0.75484 0.53337 0.90247 0.83917 0.86231 0.13603 0.16580 0.05391 1.17443 0.81416 0.75647 0.53927 0.90494 0.82620 0.86919 0.12502 0.10747 0.11552 1.17446 0.81423 0.78367 0.47847 0.84362 0.88683 0.82613 0.18850 0.17357 0.19218 0.50891 0.22704 0.50840 0.25759 0.50913 0.23930 0.51000 0.27019 0.51015 0.19861 0.51487 0.24037 0.51729 0.23456 0.51526 0.25113 0.51548 0.25350 0.51512 0.24967 0.51359 0.23105 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 N N N N C C C C C C C C C C C C C H H H H H H H H H H H 0.020342 -0.182490 -0.034864 -0.016501 0.059831 -0.187257 0.420697 0.130787 -0.721860 -0.198084 0.135601 -0.362746 -0.400262 -0.308107 -0.233085 -0.236437 -0.232664 -0.361687 0.264044 0.234017 0.251569 0.219812 0.291239 0.244758 0.248146 0.233606 0.231028 0.235205 0.255360 0.00000 2.49972201e+00 -1.44359693e-01 7.88302433e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3537 -0.3669 2.0037 6.6722 -120.3156 -112.1723 -108.9514 6.0824 -7.1048 6.8842 -6.5025 1.6408 4.8617 6.0824 -7.1048 6.8842 233.0574 -22.9099 24.6144 36.8181 11.9894 5.8294 47.0423 -13.5982 11.8088 9.7793 -6593.6589 -706.7751 -1020.7716 61.9875 -258.1290 53.2677 79.7330 -111.1737 97.8771 -1182.9124 -1176.3832 -285.2096 48.5473 -59.2027 -1.1301 0 -1180.0037846 8.025E-9 4.041E-5 -4.8344495,1.2198945,3.6145551,4.5221429,-5.2822293,5.1182271 C01 [X(C13H11Cl1N4)] 2.499722 -0.1443597 0.7883024 @ 0.000027312 0.000003132 0.000005568 -0.000092267 -0.000089976 0.000044432 -0.000037418 -0.000072462 0.000057131 -0.000091957 -0.000019840 -0.000025689 0.000014667 0.000078519 -0.000071480 0.000001738 0.000026229 0.000047620 0.000051639 0.000034578 0.000007601 0.000065372 0.000030567 -0.000003115 -0.000003264 -0.000030862 -0.000059063 -0.000016441 0.000051351 -0.000049651 0.000094584 0.000096034 -0.000057946 -0.000007348 -0.000019680 -0.000007863 -0.000033272 -0.000007110 0.000008687 -0.000122956 -0.000080304 0.000031185 -0.000022186 -0.000010698 -0.000006286 0.000021427 -0.000000565 -0.000015193 0.000008669 0.000017411 0.000010406 0.000129554 -0.000000434 0.000062667 0.000008487 0.000001055 -0.000004527 0.000011313 0.000001342 0.000005739 -0.000003093 0.000000410 0.000006793 -0.000010344 0.000006156 0.000014461 0.000009041 -0.000013142 0.000011706 -0.000000066 -0.000000481 -0.000001586 -0.000002512 -0.000007089 0.000004721 0.000003260 0.000004521 -0.000002991 0.000000273 -0.000001455 0.000002884 0.000003498 0.000000344 -0.000000246 -0.000007707 0.000002448 -0.000015967 247.61889999999988 AuxInfo=1/0/N:9,17,15,16,12,13,18,10,6,7,11,14,8,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:29ClNN2N2N2CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s6;s2s4;s6;s2s3;s3s8;s7;s7;s1s5s11;s12;s13;s15s16;s4s5;s6;s9;s9;s9;s10;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000268088 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H11ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.61889999999988 0 1 AuxInfo=1/0/N:9,17,15,16,12,13,18,10,6,7,11,14,8,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:29ClNN2N2N2CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s6;s2s4;s6;s2s3;s3s8;s7;s7;s1s5s11;s12;s13;s15s16;s4s5;s6;s9;s9;s9;s10;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6623.inp" -scrdir="/scratch/" chk=000268088-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000268088 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000177 0.000055 0.044165 0.014828 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.463586e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1311.9117550772 210 488 210 67 67 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 0 247.61889999999988 AuxInfo=1/0/N:9,17,15,16,12,13,18,10,6,7,11,14,8,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:29ClNN2N2N2CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s6;s2s4;s6;s2s3;s3s8;s7;s7;s1s5s11;s12;s13;s15s16;s4s5;s6;s9;s9;s9;s10;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.057823 0.000000 3.375997 2.305413 0.000000 4.644015 2.474541 3.646476 0.000000 2.716796 4.082366 3.771643 2.445711 0.000000 6.516881 1.496097 3.750662 3.098130 5.222780 0.000000 7.395586 2.482212 4.341110 4.393853 6.391337 1.534207 0.000000 4.100297 1.393501 2.337911 1.357782 2.710146 2.565056 3.728775 0.000000 7.136955 2.483460 4.454324 3.769377 5.839972 1.542420 2.606558 3.370740 0.000000 4.656065 1.402908 1.347316 3.564781 4.496796 2.612942 3.061639 2.234954 3.374764 0.000000 2.805336 2.256564 1.404066 2.498016 2.403343 3.712855 4.647249 1.441206 4.440849 2.168274 0.000000 7.436282 3.057325 4.596866 4.673474 6.490314 2.541755 1.420079 4.062292 3.904720 3.514623 4.861198 0.000000 8.460567 3.585301 5.218591 5.650825 7.634013 2.587130 1.415424 4.928942 2.977829 3.876009 5.745072 2.440583 0.000000 1.811594 3.556474 2.603616 2.833293 1.343561 4.926711 5.950369 2.396818 5.587965 3.572471 1.411935 6.063950 7.108062 0.000000 8.512469 4.370347 5.625575 6.062840 7.777510 3.849929 2.460602 5.412175 5.063858 4.569084 6.070877 1.410020 2.823735 7.277471 0.000000 9.424259 4.757343 6.146868 6.848227 8.758725 3.881915 2.457755 6.093026 4.390534 4.854826 6.802701 2.818474 1.414937 8.171736 2.443494 0.000000 9.451382 5.079653 6.327516 7.027217 8.826230 4.379229 2.845652 6.299485 5.263911 5.151334 6.946996 2.447598 2.451426 8.250241 1.415568 1.412016 0.000000 4.003449 3.615573 4.116860 1.363230 1.374993 4.438295 5.698979 2.265115 5.037735 4.438530 2.739763 5.859191 6.971263 2.338843 7.210319 8.143833 8.252149 0.000000 6.696516 2.065241 4.340227 2.650650 5.002225 1.107528 2.161969 2.610062 2.158642 3.395962 3.969895 2.759268 3.335000 4.979271 4.110783 4.519702 4.833980 4.001582 0.000000 8.199407 3.444972 5.517355 4.523719 6.747841 2.187255 2.870133 4.319890 1.103826 4.379011 5.483977 4.172161 2.952819 6.602004 5.191723 4.274638 5.237580 5.816092 2.519414 0.000000 6.759782 2.703337 4.511080 3.295109 5.271044 2.177268 3.538097 3.141812 1.102863 3.689730 4.227406 4.707436 4.068225 5.177366 5.969163 5.481471 6.296073 4.433202 2.457717 1.785748 0.000000 7.188690 2.784717 4.313388 4.482959 6.280368 2.205576 2.916194 3.815536 1.104348 3.217483 4.596588 4.281913 2.925852 5.822699 5.301169 4.282137 5.305205 5.675321 3.095123 1.793414 1.787930 0.000000 5.531103 2.180724 2.157105 4.560329 5.579940 2.920299 2.897886 3.271361 3.561093 1.087694 3.225210 3.419956 3.358640 4.610833 4.222378 4.174098 4.552738 5.507197 3.878463 4.451755 4.120296 3.158675 0.000000 6.824658 2.913787 4.355008 4.050464 5.743072 2.724236 2.180387 3.576590 4.242420 3.507229 4.374406 1.097155 3.435049 5.423453 2.173982 3.915626 3.440193 5.118459 2.633624 4.624770 4.838945 4.759853 3.711994 0.000000 8.709108 3.855166 5.477427 5.878619 7.874255 2.815223 2.183470 5.180448 2.596728 4.145575 6.002012 3.439333 1.094889 7.358249 3.918499 2.170040 3.436258 7.199561 3.643786 2.448879 3.683606 2.314269 3.624745 4.348598 0.000000 8.777053 5.077600 6.133752 6.546620 8.097137 4.715699 3.450312 5.955961 6.034284 5.236223 6.526505 2.174269 3.919151 7.624858 1.095429 3.437702 2.181184 7.584111 4.836391 6.188022 6.876253 6.321063 4.965194 2.499942 5.013921 0.000000 10.301173 5.662177 6.966459 7.803022 9.716640 4.761808 3.446557 7.028498 5.008690 5.674741 7.703541 3.914041 2.176959 9.094067 3.438119 1.095578 2.177651 9.110646 5.446537 4.780025 6.111126 4.752180 4.891665 5.011194 2.490987 4.345867 0.000000 10.343518 6.138720 7.246989 8.079597 9.822931 5.474637 3.941125 7.343607 6.330550 6.120822 7.927690 3.440836 3.444959 9.217562 2.182471 2.179906 1.095473 9.280716 5.905991 6.255835 7.375469 6.326318 5.458456 4.345176 4.339717 2.515146 2.511943 0.000000 4.816470 4.543909 5.208702 2.100698 2.100824 5.156123 6.435795 3.262347 5.675455 5.478850 3.831529 6.570400 7.714473 3.305454 7.915917 8.892545 8.985621 1.092487 4.543794 6.324433 4.988342 6.418411 6.532003 5.789272 7.928367 8.251382 9.862738 10.009987 0.000000 C13H11ClN4 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 0 247.61889999999988 AuxInfo=1/0/N:9,17,15,16,12,13,18,10,6,7,11,14,8,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:29ClNN2N2N2CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s6;s2s4;s6;s2s3;s3s8;s7;s7;s1s5s11;s12;s13;s15s16;s4s5;s6;s9;s9;s9;s10;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8950184 0.1890721 0.1771940 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= 46163 LenC2= 7998 LenP2D= 26445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.76D-04 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= 201 201 201 201 202 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1179.77887127735 -1179.77478365107 0.004087626276 -1179.94635586892 -0.171572217851 -1179.95176178026 -0.005405911334 -1179.99921916296 -0.047457382697 -1180.00318324863 -0.003964085678 -1180.00359131968 -0.000408071050 -1180.00365442623 -0.000063106542 -1180.00366040371 -0.000005977483 -1180.00380727524 -0.000146871532 -1180.00380734173 -0.000000066488 -1180.00380767978 -0.000000338055 -1180.00380792791 -0.000000248127 -1180.00380794430 -0.000000016386 -1180.00380794529 -0.000000000994 -1180.00380794545 -0.000000000162 -1180.00380794548 -0.000000000027 -1180.00380795 17 1.175304302178e+03 -5.390205463401e+03 1.722985598200e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138727. 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= 1.06D-14 1.11D-09 XBig12= 4.71D+02 1.09D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.06D-14 1.11D-09 XBig12= 1.48D+02 2.23D+00. 87 vectors produced by pass 2 Test12= 1.06D-14 1.11D-09 XBig12= 1.04D+00 1.99D-01. 87 vectors produced by pass 3 Test12= 1.06D-14 1.11D-09 XBig12= 1.96D-03 7.09D-03. 69 vectors produced by pass 4 Test12= 1.06D-14 1.11D-09 XBig12= 5.03D-07 4.98D-05. 15 vectors produced by pass 5 Test12= 1.06D-14 1.11D-09 XBig12= 4.78D-11 7.47D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.11D-09 XBig12= 6.44D-15 7.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 435 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.841 -8.886 148.613 -18.428 6.660 127.508 429.063 -12.609 306.329 -55.132 34.742 254.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1987S Thu Mar 1 20:34:43 2018 -100.70773 -14.08575 -14.03378 -14.02643 -14.02037 -10.01599 -9.99916 -9.98841 -9.98564 -9.98065 -9.96617 -9.93956 -9.92696 -9.92598 -9.92563 -9.92532 -9.92516 -9.91409 -9.18654 -7.01245 -6.99917 -6.99756 -0.97837 -0.92622 -0.86472 -0.83873 -0.79717 -0.77626 -0.73971 -0.71684 -0.69525 -0.68171 -0.62587 -0.62013 -0.61360 -0.56670 -0.56238 -0.53701 -0.51123 -0.49900 -0.48190 -0.45644 -0.44652 -0.43513 -0.42919 -0.42226 -0.41381 -0.40449 -0.39274 -0.39017 -0.38423 -0.36214 -0.35904 -0.35161 -0.34012 -0.33490 -0.32084 -0.31672 -0.28118 -0.27687 -0.27026 -0.26263 -0.24889 -0.24622 -0.24001 -0.23701 -0.22273 -0.09607 -0.06558 -0.06306 -0.05664 -0.02780 -0.01624 0.06160 0.06364 0.07219 0.07595 0.08065 0.09185 0.10905 0.11572 0.11767 0.12553 0.13094 0.13236 0.13851 0.14275 0.14727 0.15633 0.16809 0.17708 0.18993 0.19444 0.20737 0.21392 0.21739 0.22044 0.22923 0.23977 0.24918 0.25137 0.25557 0.26514 0.26917 0.28072 0.28379 0.29658 0.30603 0.31481 0.31818 0.32257 0.32864 0.33888 0.34486 0.35156 0.35301 0.36600 0.36891 0.37927 0.38606 0.38960 0.39429 0.39850 0.40308 0.41548 0.41999 0.42147 0.43578 0.44196 0.45819 0.47422 0.47590 0.48599 0.50273 0.50834 0.52627 0.54969 0.55372 0.56715 0.59367 0.59978 0.60356 0.61316 0.61513 0.63056 0.64382 0.65550 0.66073 0.68191 0.69293 0.70289 0.71328 0.71999 0.72378 0.74733 0.78304 0.79426 0.81719 0.84190 0.86168 0.89618 0.89948 0.91149 0.91604 0.93905 0.94453 0.99528 1.00368 1.02479 1.04676 1.05863 1.08247 1.09144 1.10221 1.11138 1.12923 1.14645 1.17814 1.19065 1.23313 1.26753 1.29986 1.36891 1.40419 1.42423 1.44778 1.47709 1.52273 5.87424 5.89798 5.90929 8.83258 22.29343 22.34039 22.43966 22.47572 22.51978 22.53477 22.53896 22.58267 22.61259 22.65993 22.66531 22.67481 22.75884 31.46108 31.48921 31.50507 31.54073 217.73659 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 N N N N C C C C C C C C C C C C C H H H H H H H H H H H 0.020373 -0.182427 -0.034836 -0.016490 0.059756 -0.187072 0.420685 0.130664 -0.721962 -0.198121 0.135519 -0.362829 -0.400344 -0.308047 -0.233042 -0.236385 -0.232673 -0.361617 0.264012 0.234023 0.251592 0.219829 0.291238 0.244826 0.248143 0.233587 0.231014 0.235218 0.255366 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl N N N N C C C C C C C C C C C C C 0.020373 -0.182427 -0.034836 -0.016490 0.059756 0.076940 0.420685 0.130664 -0.016518 0.093116 0.135519 -0.118004 -0.152201 -0.308047 0.000546 -0.005371 0.002546 -0.106252 0.00000 2.53210787e+00 6.82515202e-01 -1.17816607e-01 2.40840540e+02 -8.88597257e+00 1.48612980e+02 -1.84277322e+01 6.66013299e+00 1.27507855e+02 -2.8967 -0.0017 -0.0013 0.0012 2.8958 10.1893 21.2613 24.6732 41.0789 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 20.1967 24.4533 41.0692 83.0650 129.2532 155.5028 193.8420 213.3193 236.7471 251.1322 261.1003 288.4575 347.3398 377.9481 402.1155 451.4807 477.5331 522.6867 548.0491 561.9814 615.7320 622.0332 626.6889 647.8284 652.2544 688.3638 707.2579 767.6883 790.3250 792.1204 802.3801 857.0551 860.9190 896.8724 914.5204 929.1813 982.8130 989.3281 996.8049 1002.1694 1022.7799 1037.1973 1075.6453 1083.3663 1109.4357 1120.3812 1169.2062 1176.5771 1185.5267 1194.6110 1217.8437 1266.3001 1284.3340 1301.9408 1307.4680 1340.1270 1359.5840 1377.3839 1384.6134 1393.8663 1398.8490 1438.8851 1440.9130 1476.4290 1482.4135 1487.0781 1503.4843 1561.1158 1595.2950 1615.8751 2994.9755 3007.1844 3094.9331 3101.6036 3121.7056 3131.7050 3144.3305 3155.2581 3169.0132 3185.4395 3239.8169 5.3231 3.8897 7.3419 5.9278 6.4082 5.6221 6.0945 6.4874 4.2982 4.0581 4.2829 1.1110 4.6950 15.7938 2.8016 3.8897 3.4641 5.9914 5.1948 7.1253 5.9914 4.6609 6.8662 6.2795 5.0451 4.5876 1.6055 2.6591 4.9988 2.9850 9.3251 1.2650 1.4259 6.8530 1.4306 1.3830 1.4076 4.2152 2.8058 1.3506 2.1594 1.8015 2.0862 2.8173 3.5812 2.6375 4.5716 1.0518 2.0931 1.1219 2.2492 2.5664 9.1878 2.6628 1.8830 1.3538 5.1173 1.5123 7.1268 1.2237 1.9078 4.2968 2.2164 1.0586 1.0916 2.1280 8.8628 11.1616 6.0897 6.0129 1.0374 1.0828 1.1003 1.1002 1.0878 1.0864 1.0916 1.0954 1.1014 1.0929 1.0987 0.0013 0.0014 0.0073 0.0241 0.0631 0.0801 0.1349 0.1739 0.1419 0.1508 0.1720 0.0545 0.3337 1.3292 0.2669 0.4671 0.4654 0.9644 0.9193 1.3259 1.3383 1.0625 1.5888 1.5527 1.2646 1.2808 0.4732 0.9233 1.8396 1.1035 3.5372 0.5475 0.6227 3.2478 0.7049 0.7035 0.8011 2.4308 1.6426 0.7992 1.3309 1.1418 1.4222 1.9482 2.5971 1.9506 3.6822 0.8579 1.7332 0.9433 1.9655 2.4247 8.9293 2.6594 1.8965 1.4325 5.5732 1.6905 8.0501 1.4008 2.1996 5.2414 2.7112 1.3596 1.4133 2.7726 11.8037 16.0268 9.1311 9.2501 5.4825 5.7690 6.2095 6.2357 6.2456 6.2774 6.3587 6.4253 6.5168 6.5336 6.7945 0.4068 0.1022 0.0218 0.5733 0.3215 1.2480 0.8896 1.3290 0.9504 0.4941 0.3182 0.2674 0.1491 7.5964 0.3574 4.7384 3.7713 13.1700 1.2279 15.7294 0.4600 1.3802 5.5020 3.8231 18.4178 16.5869 75.9782 4.8275 9.5137 29.5811 24.2128 1.1835 10.8089 99.1640 12.3669 4.6807 0.0464 0.9637 7.5808 1.2232 10.1490 1.0539 9.6572 49.7253 3.1341 0.8968 62.9952 0.0503 90.4391 1.9040 44.3904 10.8700 43.9705 94.9161 12.1603 2.5216 33.1791 12.8696 2.3735 19.7844 59.9891 88.2832 21.5062 15.9888 5.6424 13.5523 131.8091 113.9626 1.4010 3.2067 12.0498 5.3362 19.6623 25.6663 7.4197 0.0080 14.1888 30.1558 18.1762 9.9373 0.3649 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 -0.04 0.01 -0.04 0.13 0.04 -0.08 0.16 -0.06 0.07 -0.08 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