Gaussian 09 GINC-KIMIK2065 CBGUSER 000183318 EM64L-G09RevD.01 15-Oct-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 249.61489999999986 0 1 AuxInfo=1/0/N:9,18,15,13,14,10,11,7,8,17,16,12,1,5,2,6,4,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.2,17.2,18.2/rA:32ClNN2N2NN2CC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s8;s2s3s4;s10;s11;s13s14;s3s5s6;s1s4s6;s5;s7;s9;s9;s9;s2;s10;s11;s13;s14;s15;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22441.inp" -scrdir="/scratch/" chk=000183318.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 000183318 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 14 14 14 14 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 34.9688527 14.0030740 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 18 18 18 17 7 12 23 12 16 12 17 16 18 29 16 17 8 9 19 10 11 20 21 22 13 24 14 25 15 26 15 27 28 30 31 32 1.7192 1.4929 1.3724 1.0219 1.3871 1.3862 1.4037 1.3591 1.37 1.4746 1.0174 1.4038 1.3597 1.5209 1.5298 1.1298 1.4003 1.4039 1.0979 1.0984 1.0963 1.3988 1.0885 1.3965 1.0917 1.3976 1.0887 1.3993 1.0887 1.0885 1.107 1.1008 1.1071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 12 12 12 16 16 18 16 2 2 2 8 8 9 7 7 10 7 7 7 20 20 21 8 8 13 8 8 14 2 2 3 10 10 15 11 11 15 13 13 14 3 3 5 1 1 4 5 5 5 30 30 31 2 2 2 3 4 5 5 5 6 7 7 7 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 18 18 18 12 23 23 16 17 18 29 29 17 8 9 19 9 19 19 10 11 11 20 21 22 21 22 22 13 24 24 14 25 25 3 4 4 15 26 26 15 27 27 14 28 28 5 6 6 4 6 6 30 31 32 31 32 32 122.9078 117.8645 118.1384 115.2109 114.9721 121.7759 119.2711 118.9377 114.7047 108.61 108.546 108.4881 113.5809 109.1589 108.3453 122.089 118.3036 119.5963 110.4768 111.1293 113.136 107.5031 107.2089 107.1268 120.098 120.4062 119.4957 120.1639 119.7754 120.0551 120.1877 115.7386 124.0511 120.1899 119.805 120.0049 120.1067 119.9313 119.9615 119.84 120.112 120.0475 119.9614 124.3403 115.6972 116.6771 116.6118 126.7111 110.9378 110.0243 111.0174 108.879 106.9481 108.949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 23 23 23 7 7 23 23 16 16 12 12 17 17 12 12 18 18 29 29 16 16 16 29 29 29 17 17 16 16 2 2 9 9 19 19 2 2 2 8 8 8 19 19 19 7 7 11 11 7 7 10 10 8 8 24 24 8 8 25 25 10 10 26 26 11 11 27 27 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 7 7 7 7 7 7 12 12 12 12 12 12 16 16 12 12 17 17 16 16 16 16 18 18 18 18 18 18 16 16 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 9 19 8 9 19 3 4 3 4 2 4 5 6 2 3 1 6 3 6 3 6 30 31 32 30 31 32 3 5 1 4 10 11 10 11 10 11 20 21 22 20 21 22 20 21 22 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28 93.5132 -142.555 -25.0242 -74.3171 49.6147 167.1455 6.7448 -174.9168 174.5437 -7.118 176.9816 -1.2118 -179.7234 0.6629 -177.2713 0.9952 179.8538 -0.183 1.1999 -179.1541 179.7632 -0.5908 -58.2439 -178.7869 60.5307 123.1881 2.6452 -118.0373 0.0437 -179.5848 179.6616 -0.3016 87.6096 -91.1715 -33.2659 147.953 -154.2772 26.9416 -177.5793 63.1791 -57.3815 -56.6678 -175.9095 63.5299 64.7989 -54.4428 -175.0033 -179.5852 0.4144 -0.8193 179.1802 179.5817 0.4423 0.7693 -178.3701 0.3263 -179.8467 -179.6733 0.1538 -0.2245 -179.9544 178.9125 -0.8174 0.2226 179.9731 -179.6041 0.1464 -0.273 179.9763 179.4568 -0.2939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 192 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= 49874 LenC2= 8750 LenP2D= 28257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.46D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00163 0.00428 0.00476 0.01046 0.01207 0.01463 0.01777 0.01813 0.01950 0.02019 0.02079 0.02097 0.02109 0.02116 0.02120 0.02133 0.02185 0.02219 0.02274 0.04091 0.04559 0.04804 0.05480 0.05663 0.06096 0.06910 0.07117 0.07216 0.07429 0.12631 0.15228 0.15614 0.15916 0.15996 0.16003 0.16005 0.16015 0.16040 0.16091 0.16163 0.16209 0.16576 0.17144 0.19114 0.19888 0.21868 0.22010 0.22085 0.23216 0.23982 0.24902 0.25034 0.25134 0.25393 0.26302 0.27284 0.29237 0.30296 0.31606 0.32898 0.32923 0.33067 0.33314 0.33613 0.33969 0.34099 0.34354 0.34732 0.34954 0.34987 0.35028 0.35200 0.36681 0.41620 0.41844 0.42591 0.42976 0.44190 0.44784 0.45739 0.45940 0.46063 0.46652 0.47717 0.48131 0.50308 0.52173 0.52816 0.56392 RFO step: Lambda=-8.50107918D-09. 1 2 3 0.00134924 0.00000142 0.00000000 0.00000128 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.44234 2.80151 2.57887 1.93233 2.59254 2.58678 2.62822 2.54041 2.57986 2.76861 1.92836 2.62971 2.54048 2.90302 2.91923 2.09197 2.67607 2.68549 2.08792 2.08435 2.08809 2.67385 2.06874 2.66557 2.07251 2.66844 2.07091 2.67480 2.07069 2.07051 2.08838 2.08236 2.08705 2.16951 2.08769 2.02431 2.00145 1.97866 2.15625 2.01403 2.11288 1.97452 1.90287 1.93174 1.83298 2.01253 1.89911 1.87563 2.14131 2.07280 2.06892 1.93661 1.90419 1.94916 1.88498 1.89558 1.89170 2.10632 2.09765 2.07921 2.11024 2.08063 2.09230 2.08063 2.02238 2.18015 2.09982 2.08904 2.09432 2.09602 2.09205 2.09511 2.08504 2.09942 2.09872 2.07678 2.18523 2.02117 2.01858 2.01830 2.24631 1.94164 1.89904 1.93662 1.90326 1.87837 1.90437 2.50401 -1.54786 0.47127 -0.70255 1.52877 -2.73529 -0.03985 3.10891 -3.11862 0.03015 -3.12406 0.00966 3.13434 -0.01127 3.13100 -0.00295 3.13766 -0.00352 -0.00607 3.13917 -3.13945 0.00579 -1.08626 3.09982 1.00443 2.04667 -0.05044 -2.14582 0.00589 -3.13961 -3.13899 0.00218 2.23946 -0.92167 0.05446 -3.10667 -2.05364 1.06841 3.04637 0.97163 -1.11918 -1.06683 -3.14158 1.05081 1.05399 -1.02075 -3.11155 3.12211 -0.02046 0.00002 3.14063 -3.12328 0.02226 -0.00041 -3.13805 0.00019 3.14040 -3.14044 -0.00023 0.00059 3.14116 3.13821 -0.00441 -0.00001 3.14087 -3.14021 0.00067 -0.00038 -3.14126 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0.00007 0.00002 0.00003 -0.00001 -0.00007 -0.00014 0.00005 0.00003 -0.00004 0.00014 -0.00006 -0.00002 -0.00015 -0.00012 0.00022 0.00017 -0.00013 -0.00022 -0.00007 -0.00003 -0.00006 -0.00009 -0.00015 -0.00007 -0.00012 -0.00003 0.00119 0.00123 0.00121 0.00115 0.00119 0.00117 0.00012 0.00004 0.00002 0.00004 -0.00125 -0.00107 -0.00131 -0.00113 -0.00128 -0.00110 0.00031 0.00024 0.00021 0.00026 0.00019 0.00016 0.00014 0.00006 0.00004 0.00010 0.00013 -0.00008 -0.00005 -0.00008 0.00005 0.00009 0.00022 0.00002 -0.00001 0.00000 -0.00004 -0.00005 -0.00005 -0.00018 -0.00018 0.00002 0.00002 0.00006 0.00005 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00002 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0.00000 -0.00001 -0.00009 -0.00003 0.00005 -0.00001 0.00002 0.00000 0.00009 -0.00004 0.00005 -0.00009 0.00001 -0.00007 0.00005 0.00001 0.00000 0.00002 0.00005 0.00002 -0.00006 0.00000 -0.00005 0.00000 0.00006 0.00000 0.00000 -0.00004 -0.00001 0.00004 -0.00006 0.00008 -0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00005 0.00013 0.00009 -0.00012 -0.00006 0.00003 0.00007 -0.00008 0.00002 -0.00008 0.00015 -0.00001 0.00004 -0.00003 -0.00008 -0.00002 0.00001 0.00000 0.00000 -0.00005 0.00005 -0.00004 0.00002 0.00001 0.00001 -0.00005 0.00004 -0.00002 0.00006 -0.00004 0.00001 0.00000 -0.00001 0.00006 -0.00001 -0.00005 -0.00003 0.00003 0.00000 -0.00017 -0.00002 0.00017 0.00004 0.00002 -0.00004 -0.00003 -0.00014 0.00001 -0.00018 -0.00028 -0.00014 -0.00011 -0.00009 0.00003 0.00004 0.00021 0.00020 -0.00022 -0.00021 -0.00008 -0.00007 -0.00007 -0.00008 -0.00012 -0.00013 -0.00016 -0.00017 0.00282 0.00289 0.00285 0.00287 0.00294 0.00290 0.00009 0.00010 0.00006 0.00007 -0.00150 -0.00137 -0.00154 -0.00141 -0.00145 -0.00132 0.00037 0.00027 0.00027 0.00031 0.00021 0.00021 0.00018 0.00008 0.00008 0.00016 0.00025 0.00002 0.00012 -0.00016 0.00002 -0.00003 0.00015 0.00001 0.00001 -0.00008 -0.00008 0.00001 0.00000 -0.00018 -0.00018 -0.00004 0.00002 -0.00004 0.00002 0.00003 -0.00003 0.00004 -0.00002 3.44232 2.80149 2.57890 1.93233 2.59253 2.58670 2.62819 2.54046 2.57985 2.76863 1.92836 2.62980 2.54044 2.90308 2.91914 2.09198 2.67601 2.68554 2.08793 2.08434 2.08811 2.67391 2.06876 2.66551 2.07250 2.66838 2.07091 2.67486 2.07069 2.07051 2.08834 2.08235 2.08708 2.16945 2.08777 2.02428 2.00147 1.97865 2.15625 2.01400 2.11290 1.97450 1.90282 1.93187 1.83307 2.01241 1.89905 1.87566 2.14137 2.07272 2.06894 1.93653 1.90434 1.94915 1.88502 1.89555 1.89163 2.10630 2.09767 2.07922 2.11025 2.08058 2.09235 2.08059 2.02240 2.18017 2.09983 2.08899 2.09437 2.09601 2.09211 2.09507 2.08505 2.09942 2.09872 2.07684 2.18522 2.02112 2.01855 2.01833 2.24631 1.94146 1.89902 1.93678 1.90330 1.87840 1.90434 2.50397 -1.54799 0.47127 -0.70273 1.52849 -2.73543 -0.03996 3.10882 -3.11859 0.03019 -3.12384 0.00987 3.13412 -0.01148 3.13092 -0.00302 3.13759 -0.00360 -0.00619 3.13904 -3.13961 0.00562 -1.08344 3.10271 1.00728 2.04954 -0.04749 -2.14292 0.00598 -3.13951 -3.13894 0.00225 2.23796 -0.92304 0.05292 -3.10808 -2.05510 1.06709 3.04674 0.97189 -1.11891 -1.06652 -3.14137 1.05102 1.05417 -1.02067 -3.11147 3.12227 -0.02021 0.00004 3.14075 -3.12344 0.02228 -0.00044 -3.13790 0.00020 3.14041 -3.14052 -0.00031 0.00060 3.14116 3.13803 -0.00459 -0.00005 3.14089 -3.14025 0.00069 -0.00035 -3.14129 -3.14091 0.00134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.005463 0.001349 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.339083e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 18 18 18 17 7 12 23 12 16 12 17 16 18 29 16 17 8 9 19 10 11 20 21 22 13 24 14 25 15 26 15 27 28 30 31 32 1.8216 1.4825 1.3647 1.0225 1.3719 1.3689 1.3908 1.3443 1.3652 1.4651 1.0204 1.3916 1.3444 1.5362 1.5448 1.107 1.4161 1.4211 1.1049 1.103 1.105 1.4149 1.0947 1.4106 1.0967 1.4121 1.0959 1.4154 1.0958 1.0957 1.1051 1.1019 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 12 12 12 16 16 18 16 2 2 2 8 8 9 7 7 10 7 7 7 20 20 21 8 8 13 8 8 14 2 2 3 10 10 15 11 11 15 13 13 14 3 3 5 1 1 4 5 5 5 30 30 31 2 2 2 3 4 5 5 5 6 7 7 7 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 18 18 18 12 23 23 16 17 18 29 29 17 8 9 19 9 19 19 10 11 11 20 21 22 21 22 22 13 24 24 14 25 25 3 4 4 15 26 26 15 27 27 14 28 28 5 6 6 4 6 6 30 31 32 31 32 32 124.3035 119.6157 115.9842 114.6747 113.3689 123.544 115.3951 121.0591 113.1314 109.0267 110.6805 105.0221 115.3095 108.8108 107.4656 122.6878 118.7628 118.5402 110.9596 109.1022 111.6787 108.0015 108.6087 108.3866 120.6833 120.1866 119.1301 120.908 119.2115 119.8801 119.2112 115.8737 124.9136 120.3111 119.693 119.9959 120.0933 119.8659 120.0408 119.464 120.288 120.2479 118.9908 125.2046 115.8043 115.6558 115.6404 128.7038 111.2475 108.8069 110.9599 109.0485 107.6229 109.1126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 23 23 23 7 7 23 23 16 16 12 12 17 17 12 12 18 18 29 29 16 16 16 29 29 29 17 17 16 16 2 2 9 9 19 19 2 2 2 8 8 8 19 19 19 7 7 11 11 7 7 10 10 8 8 24 24 8 8 25 25 10 10 26 26 11 11 27 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 7 7 7 7 7 7 12 12 12 12 12 12 16 16 12 12 17 17 16 16 16 16 18 18 18 18 18 18 16 16 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 9 19 8 9 19 3 4 3 4 2 4 5 6 2 3 1 6 3 6 3 6 30 31 32 30 31 32 3 5 1 4 10 11 10 11 10 11 20 21 22 20 21 22 20 21 22 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 143.4691 -88.6856 27.0015 -40.2532 87.5921 -156.7208 -2.2833 178.1277 -178.6836 1.7275 -178.9953 0.5537 179.5846 -0.6456 179.3932 -0.1693 179.7746 -0.2014 -0.3478 179.8611 -179.8771 0.3318 -62.2383 177.6066 57.5498 117.2654 -2.8897 -122.9465 0.3372 -179.8864 -179.8511 0.1249 128.3116 -52.8079 3.1203 -177.9993 -117.665 61.2155 174.544 55.6701 -64.1241 -61.1251 -179.9991 60.2068 60.3892 -58.4847 -178.2789 178.8837 -1.1722 0.0009 179.945 -178.9508 1.2756 -0.0233 -179.797 0.0109 179.9315 -179.9338 -0.0131 0.034 179.9754 179.8062 -0.2524 -0.0004 179.9587 -179.9208 0.0383 -0.0218 -179.9809 -179.9631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.61489999999986 AuxInfo=1/0/N:9,18,15,13,14,10,11,7,8,17,16,12,1,5,2,6,4,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.2,17.2,18.2/rA:32ClNN2N2NN2CC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s8;s2s3s4;s10;s11;s13s14;s3s5s6;s1s4s6;s5;s7;s9;s9;s9;s2;s10;s11;s13;s14;s15;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.976413 0.000000 4.474724 2.392070 0.000000 2.627020 2.350969 2.464714 0.000000 4.974105 4.773035 2.386497 4.134014 0.000000 2.626588 4.140945 2.467258 2.430130 2.348493 0.000000 6.374480 1.492939 2.885110 3.758760 5.139768 5.145670 0.000000 6.975514 2.447735 3.610279 4.451208 5.695663 5.782037 1.520946 0.000000 7.329262 2.453989 4.181162 4.738379 6.402156 6.341522 1.529811 2.552490 0.000000 7.731815 3.283902 4.889769 5.261073 7.033968 6.897499 2.556768 1.400326 2.977897 0.000000 7.111150 3.270026 3.505755 4.798481 5.148480 5.594223 2.511800 1.403921 3.776739 2.423595 0.000000 3.912404 1.372413 1.387092 1.403695 3.611790 2.770571 2.517679 3.320932 3.675735 4.351262 3.650783 0.000000 8.540035 4.502246 5.833933 6.229626 7.783123 7.722421 3.835402 2.425272 4.345052 1.398756 2.795225 5.399103 0.000000 7.981507 4.490746 4.734704 5.843073 6.133738 6.584563 3.804633 2.427230 4.925352 2.797289 1.396490 4.851542 2.420250 0.000000 8.657580 4.998879 5.772929 6.487077 7.395962 7.588194 4.324184 2.803829 5.156352 2.424061 2.422512 5.611449 1.397637 1.399284 0.000000 3.910125 3.614939 1.386171 2.765125 1.370038 1.403763 4.268958 4.909738 5.534701 6.168317 4.607981 2.341684 7.009502 5.685467 6.805788 0.000000 1.719249 3.565385 2.755488 1.359134 3.561576 1.359719 4.846119 5.500094 5.920425 6.425401 5.581183 2.329908 7.299900 6.568394 7.366751 2.326984 0.000000 6.345842 5.097420 2.839441 5.101707 1.474599 3.732819 5.029275 5.506897 6.227871 6.897433 4.827643 4.224511 7.600008 5.789089 7.125538 2.485794 4.812068 0.000000 6.526973 2.138961 2.449761 4.025279 4.426766 4.884593 1.129828 2.172029 2.169067 3.431410 2.618237 2.642317 4.571562 3.997319 4.798245 3.788417 4.878498 4.104262 0.000000 8.343035 3.417094 4.866312 5.735310 6.943611 7.174040 2.172774 2.790618 1.097935 3.093489 3.890395 4.574891 4.310683 4.912719 5.086384 6.231455 6.871519 6.547224 2.533635 0.000000 7.223053 2.739942 4.233470 4.749905 6.335620 6.249152 2.181310 3.501964 1.098360 4.053611 4.612801 3.768985 5.431173 5.858619 6.201615 5.488492 5.853001 6.205249 2.475159 1.771226 0.000000 7.441781 2.722599 4.850917 4.906361 7.176465 6.818748 2.204546 2.882076 1.096268 2.826362 4.257194 4.073152 4.173415 5.246899 5.215222 6.180500 6.196931 7.138265 3.112052 1.766201 1.765610 0.000000 4.984714 1.021851 3.303352 2.494067 5.645509 4.684196 2.167738 2.867276 2.694292 3.283581 3.872242 2.061662 4.486105 4.931352 5.188356 4.402794 3.841671 6.077519 3.045494 3.722573 3.015431 2.537623 0.000000 7.906543 3.377727 5.366247 5.425164 7.643592 7.315489 2.781338 2.165370 2.679029 1.088540 3.414328 4.628781 2.154245 3.885769 3.406293 6.677463 6.696273 7.576164 3.801433 2.864973 3.713668 2.158928 3.126076 0.000000 6.770373 3.336799 2.824483 4.578164 4.167809 4.931479 2.695809 2.164499 4.090080 3.412390 1.091703 3.361874 3.886793 2.160808 3.412076 3.805926 5.155053 3.752033 2.372606 4.254289 4.726034 4.759023 4.141340 4.317039 0.000000 9.263488 5.311146 6.834762 7.010387 8.834989 8.652469 4.712078 3.410321 4.990139 2.157718 3.883952 6.286142 1.088734 3.407588 2.158845 8.012709 8.129977 8.683487 5.531275 4.915125 6.076267 4.621879 5.130878 2.475866 4.975490 0.000000 8.329139 5.293998 5.103106 6.390165 6.099899 6.774050 4.668312 3.413349 5.872685 3.885998 2.157022 5.433799 3.407018 1.088726 2.159856 5.855747 6.930647 5.679863 4.674303 5.835897 6.747253 6.274460 5.812718 4.974462 2.486519 4.307152 0.000000 9.456502 6.050359 6.741568 7.414837 8.221189 8.438583 5.412600 3.892303 6.213972 3.410618 3.408623 6.608910 2.159772 2.160566 1.088476 7.693525 8.237055 7.934178 5.862119 6.092616 7.270669 6.226349 6.198609 4.303837 4.310518 2.488166 2.488036 0.000000 4.998341 5.652188 3.303626 4.689486 1.017410 2.504809 6.122628 6.662183 7.377663 7.978679 6.075833 4.408508 8.687852 6.982376 8.251241 2.067654 3.852010 2.159028 5.435858 7.946322 7.271625 8.126234 6.468518 8.590679 5.099125 9.731603 6.866057 9.029512 0.000000 6.636458 4.848816 2.804619 5.145202 2.136935 4.114375 4.602820 4.805702 5.897260 6.166609 3.942390 4.135793 6.736354 4.787313 6.153209 2.806157 5.041161 1.106978 3.729606 6.131191 6.064616 6.783961 5.826831 6.945352 2.851047 7.824755 4.611119 6.916180 2.907014 0.000000 7.089828 6.197988 3.920100 6.098565 2.120810 4.467168 6.094507 6.512642 7.265557 7.896031 5.730202 5.298977 8.523546 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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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22401 0.97467 1.00942 1.09833 0.89550 1.79219 1.80115 1.79518 0.22760 0.22689 0.22770 0.79509 0.90945 0.82928 0.71491 0.88771 0.79931 1.15915 0.83111 0.82550 0.71889 0.99205 1.00601 1.11035 0.15628 0.17630 0.34324 1.15965 0.83044 0.87402 0.74189 1.02432 0.92754 1.00049 0.22301 0.02723 0.33376 1.15973 0.83038 0.88154 0.73342 0.89682 1.09441 0.94329 -0.02376 0.29543 0.23160 1.15910 0.83125 0.82157 0.69962 1.02606 0.98691 1.10870 0.20144 0.17038 0.33051 1.15973 0.83038 0.88237 0.73002 1.03947 0.97332 0.92077 0.24877 0.06956 0.19039 1.17434 0.81406 0.72754 0.64296 0.79937 0.92899 0.86891 0.03483 0.15244 0.09482 1.17438 0.81392 0.75747 0.36331 0.84955 0.92021 0.82898 -0.04633 -0.22810 0.04723 1.17420 0.81430 0.72388 0.70406 0.93209 0.89059 0.90703 0.23430 0.16449 0.19650 1.17434 0.81401 0.75057 0.54340 0.86122 0.93561 0.84000 0.12710 0.21098 0.13934 1.17436 0.81399 0.75438 0.54105 0.87218 0.92254 0.83416 0.16998 0.13165 0.18762 1.17446 0.81434 0.78602 0.23270 0.85290 0.85880 0.80773 0.03468 0.14368 0.17591 1.17438 0.81410 0.75527 0.51560 0.86634 0.92565 0.83042 0.16991 0.03625 0.15527 1.17439 0.81410 0.75564 0.51395 0.85629 0.93744 0.82796 0.06917 0.14797 0.13864 1.17439 0.81414 0.75587 0.52230 0.86774 0.91523 0.83786 0.16106 -0.00394 0.19877 1.17446 0.81435 0.78556 0.23360 0.85230 0.85573 0.80983 0.19538 0.01218 0.15242 1.17437 0.81428 0.77935 0.46178 0.85472 0.88042 0.82147 0.11984 0.23556 0.15186 1.17426 0.81443 0.73449 0.68711 0.87036 0.92033 0.89120 0.14640 0.19162 0.17606 0.50110 0.24423 0.51082 0.25335 0.51139 0.24642 0.51593 0.27957 0.48873 0.18678 0.52053 0.25197 0.51596 0.22692 0.51954 0.25142 0.51962 0.25073 0.51924 0.24696 0.48866 0.17388 0.50878 0.24785 0.51239 0.27003 0.50840 0.24425 -3.6850 2.0255 2.7997 5.0517 -121.0401 -94.2247 -111.8356 11.3119 10.4174 1.7540 -12.0067 14.8088 -2.8022 11.3119 10.4174 1.7540 -126.0010 38.9383 58.1432 -14.9414 10.3541 13.7314 -34.5369 6.6568 36.0923 12.8059 -5580.3685 -1418.3748 -1112.3696 -173.2166 308.0128 -79.3295 -51.0908 97.3172 -120.1327 -1063.6269 -1051.0097 -441.3873 -19.1134 98.3953 -78.9124 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 0 249.61489999999986 AuxInfo=1/0/N:9,18,15,13,14,10,11,7,8,17,16,12,1,5,2,6,4,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.2,17.2,18.2/rA:32ClNN2N2NN2CC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s8;s2s3s4;s10;s11;s13s14;s3s5s6;s1s4s6;s5;s7;s9;s9;s9;s2;s10;s11;s13;s14;s15;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.025671 0.000000 4.533018 2.360488 0.000000 2.691841 2.335204 2.449606 0.000000 5.025902 4.712300 2.355645 4.105911 0.000000 2.691646 4.109981 2.450842 2.423773 2.335431 0.000000 6.425102 1.482494 2.870249 3.742839 5.088658 5.120675 0.000000 7.369646 2.458183 4.201756 4.714693 6.400431 6.341038 1.536214 0.000000 7.071565 2.490325 3.520860 4.491441 5.521419 5.718673 1.544790 2.602957 0.000000 8.589141 3.634297 5.441526 5.930006 7.618423 7.632178 2.591351 1.416117 2.969307 0.000000 7.288123 2.951834 4.542843 4.810751 6.633493 6.426380 2.545669 1.421099 3.908500 2.438832 0.000000 3.965656 1.364679 1.371915 1.390793 3.568526 2.746058 2.518038 3.686030 3.332997 4.933433 3.973585 0.000000 9.578382 4.788761 6.657274 6.986946 8.820763 8.778450 3.886668 2.460167 4.383678 1.414943 2.817294 6.091910 0.000000 8.427145 4.291242 5.941685 6.062168 7.981507 7.748686 3.854825 2.463434 5.066259 2.822437 1.410558 5.340836 2.442066 0.000000 9.511800 5.059616 6.874003 7.049426 8.985893 8.835410 4.385697 2.850244 5.263023 2.452100 2.448540 6.267597 1.412077 1.415443 0.000000 3.964375 3.568984 1.368867 2.741353 1.365205 1.391582 4.236847 5.539374 4.798549 6.804177 5.748859 2.307362 7.998559 7.118406 8.140304 0.000000 1.821610 3.522654 2.711420 1.344328 3.521088 1.344362 4.802725 5.885196 5.474599 7.147470 5.924983 2.285769 8.230368 7.190114 8.254897 2.283344 0.000000 6.402629 5.061788 2.838333 5.089439 1.465083 3.721771 5.005396 6.266826 5.310891 7.363274 6.607096 4.208135 8.556324 7.911418 8.803397 2.494136 4.776675 0.000000 6.523011 2.067373 2.423339 3.949078 4.383806 4.827352 1.107021 2.163829 2.153693 3.277658 2.834368 2.590418 4.477886 4.162326 4.837731 3.745749 4.782098 4.117681 0.000000 8.099832 3.450584 4.241103 5.515032 6.031459 6.561057 2.197322 2.890067 1.104882 2.913549 4.238769 4.276093 4.255879 5.252515 5.264503 5.504355 6.445885 5.557174 2.503234 0.000000 6.617402 2.698330 3.046489 4.217196 4.805192 5.094990 2.172134 3.532161 1.102989 4.059389 4.709545 3.093558 5.474224 5.970635 6.294565 4.164460 5.000560 4.644532 2.461588 1.786222 0.000000 7.240478 2.805013 4.280280 4.722005 6.367709 6.256889 2.206451 2.894219 1.104968 2.949161 4.227263 3.795600 4.287588 5.248935 5.278557 5.517210 5.814125 6.295950 3.091812 1.794681 1.790643 0.000000 4.990100 1.022545 3.262042 2.442519 5.573782 4.628411 2.177535 2.668722 3.031335 3.676531 3.037821 2.032412 4.683776 4.198810 4.904446 4.339501 3.772764 6.037480 2.975578 4.022405 3.365931 2.982598 0.000000 8.910798 3.949747 5.647079 6.247567 7.772351 7.881384 2.817711 2.182388 2.581130 1.094729 3.437366 5.213136 2.169923 3.917055 3.436615 7.009775 7.441770 7.450999 3.548962 2.333125 3.669074 2.397021 4.039297 0.000000 6.507853 2.732452 3.964404 4.174955 5.928854 5.627393 2.723641 2.177975 4.247265 3.431895 1.096723 3.431973 3.914013 2.175743 3.441540 5.030737 5.165727 6.038477 2.767184 4.713105 4.842134 4.686188 2.926143 4.344777 0.000000 10.535959 5.719737 7.600791 7.940292 9.756238 9.757295 4.766114 3.448604 4.998630 2.176970 3.913156 7.046330 1.095877 3.437160 2.177653 8.957778 9.201650 9.430735 5.383520 4.733608 6.100959 4.776749 5.580030 2.490700 5.009873 0.000000 8.610475 4.968292 6.460121 6.448826 8.372159 8.057921 4.720129 3.452887 6.038851 3.918185 2.174796 5.863350 3.436820 1.095763 2.181073 7.521368 7.492599 8.368827 4.912211 6.266542 6.880102 6.256021 4.845770 5.012817 2.502593 4.345534 0.000000 10.426052 6.118942 7.934503 8.036041 10.018413 9.846075 5.481292 3.945910 6.329602 3.445940 3.442279 7.313410 2.180610 2.183215 1.095666 9.179889 9.238561 9.824710 5.909816 6.283239 7.374135 6.298649 5.906342 4.340387 4.347532 2.512544 2.515936 0.000000 4.980650 5.567215 3.251688 4.615458 1.020445 2.431228 6.060131 7.363526 6.484948 8.604364 7.532734 4.331947 9.796571 8.865912 9.918486 2.024843 3.761066 2.174953 5.384948 7.022501 5.724963 7.288545 6.363628 8.767283 6.765874 10.745136 9.195349 10.939892 0.000000 6.725590 4.881577 2.881931 5.190498 2.131028 4.127664 4.679129 5.752603 5.215847 6.871296 5.949445 4.192280 7.961111 7.177179 8.100704 2.850959 5.044182 1.105123 3.667110 5.381239 4.759617 6.256871 5.872298 7.075921 5.368381 8.860553 7.575352 9.080594 2.893419 0.000000 7.112244 6.161722 3.911711 6.069831 2.098012 4.427617 6.080656 7.321670 6.315522 8.386852 7.642861 5.273566 9.565266 8.916528 9.807579 3.373959 5.609305 1.101938 5.168717 6.483244 5.609029 7.306491 7.132952 8.447640 7.060922 10.420551 9.340611 10.811534 2.353363 1.797346 0.000000 6.700644 4.814349 2.813272 5.140925 2.126926 4.107052 4.589614 5.937040 4.600092 6.897297 6.507037 4.129167 8.163871 7.833788 8.581681 2.816877 5.010476 1.104418 3.787201 4.771525 3.848939 5.577558 5.801716 6.837378 6.098707 8.962527 8.421849 9.629830 2.916225 1.783272 1.797488 0.000000 0.6026167 0.1771610 0.1526855 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= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 49874 LenC2= 8571 LenP2D= 27555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.72D-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= 206 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1198.12569696179 -1198.17358239981 -0.047885438017 -1198.41454297207 -0.240960572267 -1198.42743850643 -0.012895534353 -1198.44520181003 -0.017763303601 -1198.44787279320 -0.002670983172 -1198.44793899315 -0.000066199950 -1198.44795111585 -0.000012122705 -1198.44795327539 -0.000002159535 -1198.44796712644 -0.000013851050 -1198.44796734977 -0.000000223329 -1198.44796724174 0.000000108028 -1198.44796757289 -0.000000331153 -1198.44796758477 -0.000000011882 -1198.44796758604 -0.000000001269 -1198.44796758612 -0.000000000078 -1198.44796758616 -0.000000000037 -1198.44796759 17 1.193826166444e+03 -5.531607991981e+03 1.779383210985e+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. -1.44978340e+00 7.96895617e-01 1.10147882e+00 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 7 7 7 7 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 0.028855853 -0.014307464 -0.022914469 0.002844448 0.016158881 0.007587133 0.005117304 0.000448261 -0.002137953 -0.004798168 0.002637656 0.003909521 -0.013719040 0.000095040 0.008081471 -0.004753913 0.001755140 0.003664586 0.007217999 0.001808481 0.007012279 0.005961383 0.002810124 0.009635178 -0.000461254 -0.000874691 0.007094686 -0.001301651 -0.006515687 0.000192634 0.003471078 0.006378285 0.001964161 0.016408562 0.002712572 -0.005299703 -0.005529248 -0.007562984 -0.003826231 -0.000041191 0.009537153 -0.003315927 -0.007219242 0.004015234 -0.007056423 0.004378152 -0.016510316 -0.010715909 -0.039832185 0.019970297 0.031082736 -0.001755339 -0.004013761 -0.000654442 0.000393259 -0.012205541 -0.012776708 -0.003825466 0.001568949 0.001437434 0.003925356 0.000141743 0.001443639 -0.000780654 -0.004689111 -0.004237427 0.004142151 0.000638481 -0.001295589 -0.000863470 -0.004505956 0.001520215 0.002188779 0.000675061 0.002160749 -0.003396662 -0.002969468 -0.002056214 -0.000347525 0.004755307 -0.001312221 -0.003599423 0.001535461 -0.003201643 0.003267741 -0.004704126 -0.004063328 0.001418471 0.000286325 -0.000078859 0.001929858 0.000296511 -0.001025420 0.000704035 0.000634144 -0.000817957 0.039832185 0.008678507 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1198.45818279600 -1198.45819972469 -0.000016928688 -1198.45819971378 0.000000010909 -1198.45819977743 -0.000000063650 -1198.45819979935 -0.000000021917 -1198.45819980054 -0.000000001199 -1198.45819980064 -0.000000000092 -1198.45819980064 0.000000000001 -1198.45819980 8 1.193635326404e+03 -5.475780285747e+03 1.751477600196e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.693038 -14.040247 -14.035183 -14.006299 -14.005933 -14.005275 -10.019019 -10.018814 -10.018765 -9.955949 -9.940514 -9.924669 -9.914008 -9.913612 -9.913202 -9.913148 -9.911652 -9.896154 -9.172116 -6.997982 -6.984674 -6.983204 -0.961465 -0.897742 -0.874394 -0.823980 -0.810205 -0.782697 -0.753286 -0.717845 -0.682093 -0.666024 -0.664284 -0.617051 -0.593963 -0.568740 -0.550661 -0.537710 -0.525838 -0.510974 -0.472126 -0.455557 -0.439066 -0.430261 -0.425721 -0.415875 -0.408142 -0.398271 -0.391903 -0.386626 -0.378971 -0.367004 -0.365073 -0.342283 -0.336591 -0.332976 -0.324694 -0.322236 -0.314366 -0.304795 -0.302283 -0.260996 -0.250974 -0.235582 -0.234154 -0.222571 -0.221457 -0.217202 -0.208008 -0.059208 -0.049914 -0.048411 -0.042367 -0.004449 0.055502 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5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74385 1.22399 0.97493 1.00978 1.09604 0.90692 1.79213 1.80062 1.79448 0.22807 0.22762 0.22811 0.78844 0.89463 0.81597 0.75383 0.92605 0.81426 1.15913 0.83113 0.82351 0.71873 0.96832 1.07740 1.07263 0.11322 0.30106 0.28727 1.15962 0.83045 0.87563 0.72320 1.01890 0.94391 1.00699 0.15871 0.15429 0.25083 1.15970 0.83038 0.88205 0.72654 0.90847 1.03030 1.00967 -0.09078 0.29903 0.26206 1.15909 0.83124 0.82255 0.69626 1.00197 1.06721 1.05612 0.16889 0.28390 0.24662 1.15970 0.83039 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0.87211 0.14464 0.19998 0.16336 0.50799 0.23408 0.50990 0.27151 0.50929 0.24377 0.50963 0.27726 0.48703 0.17773 0.51785 0.23636 0.51462 0.23598 0.51600 0.25735 0.51582 0.25488 0.51564 0.25297 0.48818 0.17330 0.50922 0.24435 0.51195 0.27149 0.50895 0.24257 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 N N N N 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 -0.019712 -0.352406 -0.122528 -0.017420 -0.333842 -0.021408 -0.150495 0.405575 -0.724009 -0.412129 -0.373800 0.112490 -0.234210 -0.232984 -0.237654 0.105754 -0.291853 -0.603689 0.257924 0.218586 0.246935 0.213104 0.335238 0.245788 0.249402 0.226650 0.229302 0.231394 0.338521 0.246431 0.216559 0.248486 0.00000 -1.57919020e+00 7.37708244e-01 1.38049521e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0139 1.8751 3.5089 5.6515 -119.4166 -104.2370 -106.3144 11.7922 14.3605 2.7386 -9.4273 5.7523 3.6749 11.7922 14.3605 2.7386 -176.6096 7.4483 74.3657 -0.6354 -0.5542 46.7626 -30.8883 22.9756 49.1888 28.7870 -6714.2655 -988.0498 -1504.5849 -261.2269 93.6019 -379.0137 -190.4510 -97.2748 -238.4966 -1218.5221 -1289.5092 -375.0578 -46.9385 3.0733 -116.7002 0 -1198.4581998 9.179E-9 6.566E-6 -7.00893,4.2767285,2.7322015,8.7671924,10.6767046,2.0360993 C01 [X(C12H14Cl1N5)] -1.5791902 0.7377082 1.3804952 @ -0.000002848 0.000003135 0.000000347 -0.000020364 0.000007237 -0.000001288 0.000008568 -0.000001226 0.000001031 -0.000008832 -0.000000110 0.000003834 -0.000003644 0.000012308 -0.000002893 0.000002974 -0.000007136 -0.000012003 0.000017320 -0.000006180 -0.000002945 0.000000386 -0.000009406 0.000001573 -0.000003882 0.000007741 -0.000002527 0.000012168 0.000004062 -0.000002546 -0.000009361 0.000007472 -0.000005767 0.000013733 0.000002779 -0.000005410 -0.000005390 0.000003139 -0.000009087 0.000011197 0.000001499 0.000006648 -0.000003470 -0.000009412 0.000003742 -0.000023332 0.000003908 0.000000788 0.000011613 0.000011699 0.000001841 -0.000004801 0.000003577 0.000000482 -0.000003016 0.000004392 0.000008529 0.000002277 -0.000000703 -0.000001725 0.000002085 -0.000003504 0.000002387 0.000000084 -0.000002803 -0.000003783 0.000007158 -0.000004116 -0.000000257 -0.000000015 -0.000004242 0.000004581 -0.000002205 -0.000004813 0.000000624 0.000001777 -0.000002277 0.000001867 -0.000003230 -0.000001125 0.000000214 -0.000000224 -0.000000964 -0.000000717 0.000003448 -0.000009618 0.000006543 0.000001132 -0.000010142 -0.000001749 -0.000002574 0.000003534 -0.000003672 0.000001267 0.000001295 0.000011338 249.61489999999986 AuxInfo=1/0/N:9,18,15,13,14,10,11,7,8,17,16,12,1,5,2,6,4,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.2,17.2,18.2/rA:32ClNN2N2NN2CC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s8;s2s3s4;s10;s11;s13s14;s3s5s6;s1s4s6;s5;s7;s9;s9;s9;s2;s10;s11;s13;s14;s15;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000183318 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H14ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.61489999999986 0 1 AuxInfo=1/0/N:9,18,15,13,14,10,11,7,8,17,16,12,1,5,2,6,4,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.2,17.2,18.2/rA:32ClNN2N2NN2CC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s8;s2s3s4;s10;s11;s13s14;s3s5s6;s1s4s6;s5;s7;s9;s9;s9;s2;s10;s11;s13;s14;s15;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23677.inp" -scrdir="/scratch/" chk=000183318-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 000183318 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 14 14 14 14 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 34.9688527 14.0030740 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 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 2 2 2 2 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 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| 0.000121 0.000040 0.096417 0.028607 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.473872e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1332.2091898274 216 500 216 69 69 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 0 249.61489999999986 AuxInfo=1/0/N:9,18,15,13,14,10,11,7,8,17,16,12,1,5,2,6,4,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.2,17.2,18.2/rA:32ClNN2N2NN2CC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s8;s2s3s4;s10;s11;s13s14;s3s5s6;s1s4s6;s5;s7;s9;s9;s9;s2;s10;s11;s13;s14;s15;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.025670 0.000000 4.533017 2.360488 0.000000 2.691840 2.335204 2.449606 0.000000 5.025903 4.712300 2.355646 4.105912 0.000000 2.691646 4.109981 2.450841 2.423772 2.335432 0.000000 6.425102 1.482495 2.870249 3.742840 5.088659 5.120675 0.000000 7.369646 2.458184 4.201756 4.714693 6.400432 6.341037 1.536214 0.000000 7.071566 2.490326 3.520860 4.491442 5.521420 5.718673 1.544790 2.602957 0.000000 8.589141 3.634297 5.441526 5.930006 7.618423 7.632178 2.591351 1.416117 2.969307 0.000000 7.288123 2.951834 4.542843 4.810751 6.633492 6.426380 2.545669 1.421098 3.908499 2.438832 0.000000 3.965656 1.364679 1.371915 1.390794 3.568527 2.746058 2.518038 3.686030 3.332997 4.933433 3.973585 0.000000 9.578382 4.788761 6.657275 6.986946 8.820764 8.778450 3.886668 2.460167 4.383678 1.414943 2.817294 6.091909 0.000000 8.427144 4.291241 5.941685 6.062168 7.981507 7.748685 3.854824 2.463434 5.066258 2.822437 1.410558 5.340836 2.442066 0.000000 9.511800 5.059616 6.874003 7.049426 8.985893 8.835409 4.385696 2.850244 5.263023 2.452100 2.448540 6.267596 1.412077 1.415443 0.000000 3.964375 3.568983 1.368867 2.741353 1.365205 1.391582 4.236847 5.539373 4.798549 6.804176 5.748858 2.307362 7.998559 7.118405 8.140303 0.000000 1.821610 3.522654 2.711420 1.344329 3.521088 1.344362 4.802726 5.885196 5.474600 7.147470 5.924983 2.285770 8.230369 7.190114 8.254897 2.283344 0.000000 6.402629 5.061788 2.838333 5.089439 1.465082 3.721771 5.005396 6.266827 5.310891 7.363274 6.607095 4.208136 8.556325 7.911418 8.803397 2.494136 4.776675 0.000000 6.523010 2.067373 2.423339 3.949078 4.383806 4.827351 1.107021 2.163829 2.153694 3.277658 2.834367 2.590418 4.477886 4.162326 4.837730 3.745749 4.782098 4.117681 0.000000 8.099831 3.450584 4.241103 5.515032 6.031459 6.561056 2.197322 2.890067 1.104882 2.913550 4.238769 4.276093 4.255880 5.252515 5.264503 5.504354 6.445885 5.557174 2.503235 0.000000 6.617401 2.698330 3.046489 4.217197 4.805192 5.094989 2.172134 3.532161 1.102989 4.059389 4.709545 3.093558 5.474224 5.970635 6.294565 4.164460 5.000560 4.644532 2.461589 1.786222 0.000000 7.240478 2.805014 4.280280 4.722005 6.367709 6.256889 2.206451 2.894218 1.104968 2.949160 4.227262 3.795600 4.287588 5.248934 5.278556 5.517210 5.814126 6.295950 3.091812 1.794682 1.790643 0.000000 4.990100 1.022544 3.262041 2.442518 5.573782 4.628410 2.177536 2.668722 3.031335 3.676531 3.037821 2.032412 4.683777 4.198810 4.904446 4.339500 3.772764 6.037479 2.975577 4.022406 3.365931 2.982598 0.000000 8.910798 3.949747 5.647079 6.247567 7.772351 7.881384 2.817711 2.182389 2.581130 1.094729 3.437366 5.213136 2.169923 3.917054 3.436614 7.009775 7.441770 7.451000 3.548963 2.333125 3.669074 2.397021 4.039297 0.000000 6.507852 2.732452 3.964404 4.174955 5.928854 5.627392 2.723641 2.177975 4.247265 3.431895 1.096723 3.431972 3.914013 2.175743 3.441540 5.030736 5.165727 6.038476 2.767183 4.713105 4.842134 4.686188 2.926143 4.344777 0.000000 10.535959 5.719737 7.600791 7.940292 9.756239 9.757295 4.766114 3.448604 4.998630 2.176971 3.913156 7.046330 1.095877 3.437160 2.177653 8.957778 9.201651 9.430736 5.383521 4.733609 6.100960 4.776749 5.580030 2.490700 5.009873 0.000000 8.610474 4.968292 6.460120 6.448826 8.372159 8.057920 4.720129 3.452887 6.038851 3.918185 2.174796 5.863349 3.436820 1.095763 2.181073 7.521367 7.492599 8.368827 4.912211 6.266542 6.880102 6.256020 4.845770 5.012817 2.502593 4.345534 0.000000 10.426052 6.118942 7.934504 8.036042 10.018414 9.846075 5.481292 3.945910 6.329602 3.445941 3.442280 7.313410 2.180611 2.183215 1.095667 9.179889 9.238562 9.824710 5.909816 6.283240 7.374135 6.298649 5.906343 4.340388 4.347532 2.512544 2.515936 0.000000 4.980650 5.567215 3.251687 4.615458 1.020444 2.431228 6.060131 7.363526 6.484948 8.604364 7.532734 4.331947 9.796571 8.865912 9.918486 2.024843 3.761066 2.174952 5.384947 7.022500 5.724963 7.288544 6.363627 8.767283 6.765873 10.745136 9.195349 10.939893 0.000000 6.725590 4.881576 2.881931 5.190497 2.131027 4.127663 4.679129 5.752603 5.215847 6.871295 5.949444 4.192280 7.961110 7.177178 8.100703 2.850959 5.044182 1.105123 3.667110 5.381239 4.759617 6.256870 5.872297 7.075921 5.368380 8.860554 7.575351 9.080593 2.893418 0.000000 7.112244 6.161721 3.911712 6.069831 2.098012 4.427617 6.080656 7.321670 6.315521 8.386852 7.642860 5.273566 9.565266 8.916527 9.807579 3.373959 5.609305 1.101938 5.168717 6.483243 5.609029 7.306491 7.132952 8.447640 7.060921 10.420552 9.340610 10.811534 2.353363 1.797346 0.000000 6.700644 4.814349 2.813273 5.140926 2.126926 4.107053 4.589615 5.937041 4.600092 6.897297 6.507037 4.129167 8.163871 7.833788 8.581681 2.816877 5.010476 1.104419 3.787201 4.771524 3.848938 5.577558 5.801716 6.837378 6.098707 8.962527 8.421849 9.629831 2.916225 1.783273 1.797488 0.000000 C12H14ClN5 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 0 249.61489999999986 AuxInfo=1/0/N:9,18,15,13,14,10,11,7,8,17,16,12,1,5,2,6,4,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.2,17.2,18.2/rA:32ClNN2N2NN2CC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s8;s8;s2s3s4;s10;s11;s13s14;s3s5s6;s1s4s6;s5;s7;s9;s9;s9;s2;s10;s11;s13;s14;s15;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6026167 0.1771610 0.1526855 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= 49874 LenC2= 8571 LenP2D= 27555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.72D-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= 207 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1198.15004276500 -1198.18461609205 -0.034573327049 -1198.42571076153 -0.241094669477 -1198.43571108516 -0.010000323633 -1198.45556543789 -0.019854352727 -1198.45797514866 -0.002409710775 -1198.45807595026 -0.000100801594 -1198.45808904950 -0.000013099243 -1198.45809212622 -0.000003076719 -1198.45822778421 -0.000135657992 -1198.45822811654 -0.000000332332 -1198.45822794301 0.000000173530 -1198.45822824142 -0.000000298412 -1198.45822825342 -0.000000011992 -1198.45822825399 -0.000000000569 -1198.45822825410 -0.000000000115 -1198.45822825411 -0.000000000007 -1198.45822825 17 1.193634918561e+03 -5.475779356356e+03 1.751477019713e+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=279753413. 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= 1.02D-14 1.01D-09 XBig12= 4.40D+02 8.97D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 1.24D+02 2.49D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 5.75D-01 1.44D-01. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 6.86D-04 3.13D-03. 70 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 1.10D-07 3.33D-05. 11 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 1.14D-11 4.05D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 3.91D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 468 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.227 3.540 170.460 -11.765 5.790 124.946 420.463 16.304 314.774 -40.530 10.834 228.535 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1958.300S 2017-10-15T20:39:23.000+02:00 -100.69303 -14.04025 -14.03520 -14.00631 -14.00594 -14.00528 -10.01902 -10.01882 -10.01877 -9.95596 -9.94051 -9.92469 -9.91402 -9.91362 -9.91322 -9.91316 -9.91167 -9.89616 -9.17211 -6.99798 -6.98467 -6.98320 -0.96147 -0.89775 -0.87440 -0.82398 -0.81021 -0.78270 -0.75329 -0.71785 -0.68210 -0.66603 -0.66429 -0.61706 -0.59397 -0.56874 -0.55067 -0.53772 -0.52584 -0.51098 -0.47213 -0.45556 -0.43907 -0.43026 -0.42572 -0.41588 -0.40815 -0.39827 -0.39191 -0.38663 -0.37897 -0.36701 -0.36508 -0.34229 -0.33660 -0.33299 -0.32469 -0.32224 -0.31438 -0.30480 -0.30229 -0.26098 -0.25097 -0.23559 -0.23416 -0.22258 -0.22146 -0.21720 -0.20801 -0.05921 -0.04991 -0.04842 -0.04237 -0.00445 0.05551 0.06787 0.07470 0.08122 0.08353 0.08640 0.09573 0.10411 0.11536 0.12573 0.13092 0.14101 0.14707 0.15353 0.15804 0.15960 0.16561 0.17083 0.18316 0.18372 0.18816 0.19904 0.20601 0.20922 0.21608 0.23480 0.24112 0.25020 0.25435 0.25614 0.26718 0.27162 0.27782 0.28784 0.29102 0.30933 0.30974 0.32251 0.32413 0.32942 0.33555 0.33905 0.34887 0.35695 0.36215 0.36339 0.36470 0.38280 0.38623 0.39118 0.39672 0.40651 0.41102 0.41644 0.42038 0.43972 0.44409 0.45308 0.45431 0.47699 0.48043 0.49285 0.50991 0.53428 0.54075 0.55059 0.56339 0.57353 0.59130 0.60121 0.61286 0.61679 0.62942 0.64317 0.64985 0.65873 0.66857 0.68624 0.69986 0.71396 0.71761 0.72259 0.74947 0.76457 0.77997 0.79697 0.80384 0.84601 0.84773 0.86388 0.89071 0.90449 0.91927 0.93577 0.95321 0.96906 1.00323 1.03185 1.04049 1.05008 1.05758 1.07257 1.07569 1.09916 1.10845 1.11261 1.12745 1.15307 1.18038 1.19262 1.22937 1.27571 1.30357 1.32890 1.35247 1.39855 1.44889 1.48571 1.49088 1.55403 5.88662 5.90877 5.91724 8.83609 22.31496 22.39250 22.43973 22.44614 22.53069 22.53864 22.54893 22.60173 22.62700 22.67492 22.68369 22.77048 31.45907 31.47876 31.50652 31.54133 31.55118 217.74030 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 N N N N 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 -0.019741 -0.352415 -0.122564 -0.017489 -0.333930 -0.021378 -0.150478 0.405300 -0.724123 -0.411884 -0.373672 0.112522 -0.234212 -0.232894 -0.237672 0.105867 -0.291825 -0.603698 0.257943 0.218594 0.246987 0.213126 0.335254 0.245704 0.249403 0.226637 0.229243 0.231398 0.338521 0.246436 0.216560 0.248479 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 N C C C C C C C C C C C C -0.019741 -0.017160 -0.122564 -0.017489 0.004591 -0.021378 0.107465 0.405300 -0.045415 -0.166180 -0.124269 0.112522 -0.007575 -0.003651 -0.006274 0.105867 -0.291825 0.107776 0.00000 -1.31732203e+00 1.78686961e+00 -1.25378061e-01 2.47227148e+02 3.54027010e+00 1.70460302e+02 -1.17650401e+01 5.79011777e+00 1.24946072e+02 -6.1676 -0.0004 -0.0003 0.0015 2.9748 4.3102 16.1109 31.5579 36.1014 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2523 31.4443 36.0885 50.9867 80.2259 99.2925 122.9958 166.8087 173.9818 177.3604 205.3992 224.8751 235.4644 281.6439 294.9423 334.3075 370.5060 403.4253 437.9522 472.5018 489.8857 539.0491 554.5411 561.9201 597.8452 616.6818 629.8915 645.8889 667.8630 702.5565 705.9270 750.4653 789.6741 794.1583 825.5495 855.6526 885.1664 916.9838 924.1811 980.3351 990.5589 998.4234 1003.6993 1018.6627 1041.4121 1068.2469 1099.4284 1116.2371 1124.6935 1130.5641 1151.1232 1174.2286 1192.5523 1204.4724 1211.6334 1223.6019 1292.4049 1317.9052 1343.6403 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