Gaussian 09 GINC-KIMIK2074 CBGUSER 000288321 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.17329999999987 0 1 AuxInfo=1/0/N:15,16,8,9,6,7,10,11,17,18,13,14,4,5,12,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.1/rA:30O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s6;s7;s1s10s11;s2s4;s3s5;s8;s9;s2s15;s3s16;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7903.inp" -scrdir="/scratch/" chk=000288321.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 000288321 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 14 15 15 16 16 17 18 12 13 17 14 18 6 8 13 7 9 14 10 19 11 20 15 21 16 22 12 23 12 24 25 26 17 27 18 28 29 30 1.2187 1.3559 1.3582 1.3559 1.3582 1.4655 1.4067 1.4131 1.4655 1.4067 1.4131 1.3419 1.1016 1.3419 1.1016 1.3951 1.091 1.3951 1.091 1.4864 1.0885 1.4864 1.0885 1.0971 1.0971 1.4057 1.0879 1.4057 1.0879 1.0967 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 6 6 8 7 7 9 4 4 10 5 5 11 4 4 15 5 5 16 6 6 12 7 7 12 1 1 10 2 2 4 3 3 5 8 8 17 9 9 18 2 2 15 3 3 16 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 17 18 8 13 13 9 14 14 10 19 19 11 20 20 15 21 21 16 22 22 12 23 23 12 24 24 10 11 11 4 25 25 5 26 26 17 27 27 18 28 28 15 29 29 16 30 30 118.2616 118.2616 120.1459 121.9033 117.9491 120.1462 121.9035 117.9487 124.4557 115.5588 119.9838 124.4564 115.5588 119.9832 119.5373 120.2248 120.2366 119.5375 120.2255 120.2357 120.5946 122.6975 116.7048 120.5944 122.6979 116.7046 122.0044 122.0045 115.9911 122.8686 115.9754 121.1535 122.8689 115.976 121.1526 118.8074 120.7651 120.4275 118.8075 120.7643 120.4282 122.5719 116.0202 121.4078 122.5716 116.0193 121.4089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 13 13 18 18 14 14 8 8 13 13 6 6 13 13 6 6 8 8 9 9 14 14 7 7 14 14 7 7 9 9 4 4 19 19 5 5 20 20 4 4 21 21 5 5 22 22 6 6 23 23 7 7 24 24 8 8 27 27 9 9 28 28 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 17 17 14 14 18 18 6 6 6 6 8 8 8 8 13 13 13 13 7 7 7 7 9 9 9 9 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 4 25 15 29 5 26 16 30 10 19 10 19 15 21 15 21 2 25 2 25 11 20 11 20 16 22 16 22 3 26 3 26 12 23 12 23 12 24 12 24 17 27 17 27 18 28 18 28 1 11 1 11 1 10 1 10 2 29 2 29 3 30 3 30 -0.009 -179.4336 0.3982 -179.7388 0.0087 179.433 -0.3987 179.7382 148.784 -30.7436 -31.7036 148.7687 -179.7454 -0.1509 0.7232 -179.6822 179.9285 -0.676 -0.5489 178.8466 -148.7971 30.7304 31.6902 -148.7824 179.7447 0.1501 -0.7236 179.6818 -179.9274 0.6773 0.5496 -178.8457 -179.9196 -0.5876 -0.4116 178.9204 179.9197 0.5877 0.4119 -178.9201 -0.369 179.6969 -179.9635 0.1024 0.3687 -179.6974 179.9632 -0.1029 2.0876 -177.956 -177.2832 2.6732 -2.0893 177.9543 177.2814 -2.675 -0.2091 179.9351 179.7252 -0.1306 0.2099 -179.9342 -179.7242 0.1316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7079 LenP2D= 23049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.39D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00933 0.00945 0.01222 0.01701 0.01724 0.01738 0.01945 0.01952 0.01973 0.02027 0.02031 0.02032 0.02051 0.02059 0.02071 0.02078 0.02083 0.02096 0.02110 0.02112 0.02206 0.02208 0.02664 0.02858 0.02876 0.04611 0.14304 0.15768 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16009 0.16108 0.21064 0.21887 0.22000 0.22000 0.22000 0.22054 0.23022 0.23192 0.23438 0.23490 0.24182 0.24886 0.25000 0.25000 0.33384 0.33507 0.33592 0.33843 0.34000 0.34041 0.34055 0.34057 0.34696 0.34724 0.34987 0.35050 0.35051 0.35359 0.36251 0.36280 0.40740 0.40829 0.43002 0.43246 0.44190 0.45325 0.45585 0.46087 0.51738 0.52049 0.52490 0.52888 0.56494 0.56790 0.81904 RFO step: Lambda=-5.72929713D-08. 1 2 0.00025408 0.00000007 0.00000032 0.00000032 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 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 2.41595 2.56977 2.58840 2.56977 2.58840 2.77033 2.69192 2.69992 2.77034 2.69192 2.69992 2.58855 2.08116 2.58855 2.08116 2.66301 2.07188 2.66301 2.07188 2.81232 2.07375 2.81232 2.07375 2.07137 2.07137 2.67199 2.06779 2.67199 2.06779 2.07040 2.07040 2.05078 2.05078 2.08586 2.15919 2.03813 2.08586 2.15919 2.03813 2.23028 2.03587 2.01703 2.23028 2.03587 2.01703 2.09151 2.08679 2.10488 2.09151 2.08679 2.10488 2.11076 2.12583 2.04659 2.11076 2.12583 2.04659 2.12765 2.12765 2.02789 2.16730 2.01079 2.10510 2.16730 2.01079 2.10510 2.07028 2.11480 2.09811 2.07028 2.11480 2.09811 2.14837 2.02050 2.11432 2.14837 2.02050 2.11432 0.00014 -3.14011 0.00121 -3.14120 -0.00014 3.14010 -0.00121 3.14120 3.12791 -0.01279 -0.01523 3.12726 -3.14127 0.00011 0.00176 -3.14004 3.14149 -0.00151 -0.00161 3.13857 -3.12790 0.01280 0.01524 -3.12725 3.14127 -0.00011 -0.00176 3.14004 -3.14149 0.00152 0.00161 -3.13857 3.14135 -0.00175 -0.00113 3.13896 -3.14135 0.00175 0.00113 -3.13896 -0.00057 3.14126 3.14124 -0.00013 0.00057 -3.14126 -3.14124 0.00013 -0.00062 3.14083 -3.14077 0.00068 0.00062 -3.14083 3.14077 -0.00068 -0.00100 3.14146 3.14037 -0.00036 0.00100 -3.14146 -3.14036 0.00036 0.00010 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00008 -0.00001 0.00008 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00001 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00005 0.00011 -0.00011 0.00000 0.00011 -0.00011 0.00000 -0.00010 0.00016 -0.00006 -0.00010 0.00015 -0.00006 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00007 0.00009 -0.00002 -0.00007 0.00009 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00006 0.00018 0.00011 0.00003 -0.00006 -0.00018 -0.00011 -0.00003 -0.00058 -0.00060 -0.00071 -0.00073 0.00003 0.00000 0.00015 0.00012 -0.00006 -0.00019 -0.00019 -0.00031 0.00058 0.00060 0.00071 0.00073 -0.00003 0.00000 -0.00015 -0.00012 0.00006 0.00018 0.00019 0.00031 -0.00015 -0.00022 -0.00012 -0.00019 0.00015 0.00022 0.00012 0.00019 0.00000 -0.00007 0.00003 -0.00003 0.00000 0.00007 -0.00003 0.00003 -0.00012 -0.00017 -0.00005 -0.00011 0.00012 0.00017 0.00005 0.00011 -0.00014 -0.00005 -0.00008 0.00001 0.00014 0.00005 0.00008 -0.00001 0.00012 0.00001 0.00003 0.00001 0.00003 -0.00005 0.00000 0.00001 -0.00005 0.00000 0.00001 0.00006 0.00002 0.00006 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00006 0.00011 -0.00017 0.00006 0.00011 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00001 0.00009 -0.00007 -0.00001 0.00009 -0.00003 -0.00003 0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00003 0.00003 0.00011 -0.00040 0.00030 -0.00003 -0.00011 0.00040 -0.00030 0.00089 0.00069 0.00109 0.00089 0.00006 0.00002 -0.00013 -0.00016 0.00003 -0.00005 0.00023 0.00014 -0.00089 -0.00069 -0.00109 -0.00089 -0.00006 -0.00002 0.00013 0.00016 -0.00003 0.00005 -0.00023 -0.00014 0.00003 0.00004 0.00023 0.00024 -0.00003 -0.00004 -0.00023 -0.00024 -0.00021 -0.00003 -0.00017 0.00001 0.00020 0.00003 0.00017 -0.00001 -0.00019 -0.00019 -0.00020 -0.00020 0.00019 0.00019 0.00020 0.00020 0.00049 -0.00025 0.00032 -0.00042 -0.00049 0.00025 -0.00031 0.00042 0.00017 0.00005 0.00004 0.00005 0.00004 -0.00008 0.00000 0.00004 -0.00008 0.00000 0.00004 0.00014 0.00001 0.00014 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00001 -0.00010 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00007 -0.00007 0.00012 -0.00012 0.00000 0.00012 -0.00012 0.00000 -0.00004 0.00027 -0.00023 -0.00004 0.00027 -0.00023 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00009 -0.00008 0.00017 -0.00009 -0.00008 0.00017 -0.00003 -0.00003 0.00006 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00003 0.00004 -0.00008 0.00003 0.00004 -0.00008 0.00003 0.00005 -0.00008 0.00003 0.00005 -0.00008 0.00009 0.00029 -0.00029 0.00033 -0.00009 -0.00029 0.00029 -0.00033 0.00031 0.00009 0.00038 0.00016 0.00009 0.00002 0.00003 -0.00004 -0.00003 -0.00024 0.00004 -0.00017 -0.00032 -0.00009 -0.00038 -0.00016 -0.00009 -0.00002 -0.00003 0.00004 0.00003 0.00024 -0.00004 0.00017 -0.00012 -0.00017 0.00011 0.00005 0.00012 0.00017 -0.00011 -0.00005 -0.00021 -0.00009 -0.00014 -0.00002 0.00021 0.00009 0.00014 0.00002 -0.00031 -0.00036 -0.00025 -0.00031 0.00031 0.00036 0.00025 0.00031 0.00035 -0.00030 0.00024 -0.00041 -0.00035 0.00030 -0.00024 0.00041 2.41612 2.56981 2.58844 2.56981 2.58844 2.77026 2.69192 2.69996 2.77026 2.69192 2.69996 2.58868 2.08117 2.58868 2.08117 2.66302 2.07188 2.66302 2.07188 2.81222 2.07375 2.81222 2.07375 2.07137 2.07137 2.67198 2.06780 2.67198 2.06780 2.07040 2.07040 2.05071 2.05071 2.08599 2.15907 2.03813 2.08599 2.15907 2.03813 2.23025 2.03614 2.01680 2.23025 2.03614 2.01680 2.09149 2.08680 2.10489 2.09149 2.08680 2.10489 2.11067 2.12575 2.04676 2.11067 2.12575 2.04676 2.12762 2.12762 2.02795 2.16734 2.01078 2.10507 2.16734 2.01078 2.10507 2.07031 2.11484 2.09804 2.07031 2.11484 2.09804 2.14840 2.02055 2.11424 2.14840 2.02055 2.11424 0.00023 -3.13982 0.00092 -3.14088 -0.00023 3.13981 -0.00092 3.14088 3.12822 -0.01270 -0.01485 3.12742 -3.14118 0.00013 0.00179 -3.14008 3.14146 -0.00175 -0.00157 3.13840 -3.12822 0.01270 0.01486 -3.12741 3.14118 -0.00013 -0.00179 3.14008 -3.14146 0.00175 0.00157 -3.13840 3.14124 -0.00192 -0.00102 3.13901 -3.14124 0.00192 0.00102 -3.13900 -0.00077 3.14116 3.14110 -0.00015 0.00077 -3.14116 -3.14110 0.00015 -0.00093 3.14046 -3.14102 0.00037 0.00093 -3.14046 3.14102 -0.00037 -0.00065 3.14116 3.14061 -0.00077 0.00065 -3.14116 -3.14060 0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000014 0.000982 0.000254 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.693642e-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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 14 15 15 16 16 17 18 12 13 17 14 18 6 8 13 7 9 14 10 19 11 20 15 21 16 22 12 23 12 24 25 26 17 27 18 28 29 30 1.2785 1.3599 1.3697 1.3599 1.3697 1.466 1.4245 1.4287 1.466 1.4245 1.4287 1.3698 1.1013 1.3698 1.1013 1.4092 1.0964 1.4092 1.0964 1.4882 1.0974 1.4882 1.0974 1.0961 1.0961 1.414 1.0942 1.414 1.0942 1.0956 1.0956 -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 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 13 14 6 6 8 7 7 9 4 4 10 5 5 11 4 4 15 5 5 16 6 6 12 7 7 12 1 1 10 2 2 4 3 3 5 8 8 17 9 9 18 2 2 15 3 3 16 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 17 18 8 13 13 9 14 14 10 19 19 11 20 20 15 21 21 16 22 22 12 23 23 12 24 24 10 11 11 4 25 25 5 26 26 17 27 27 18 28 28 15 29 29 16 30 30 117.5012 117.5012 119.5111 123.7124 116.7764 119.5111 123.7124 116.7764 127.7859 116.6468 115.5672 127.7859 116.6469 115.5672 119.8349 119.5642 120.6009 119.8349 119.5642 120.6009 120.9378 121.8011 117.261 120.9378 121.8011 117.261 121.9053 121.9053 116.1894 124.1769 115.2099 120.6131 124.1769 115.2099 120.6131 118.618 121.1691 120.2129 118.618 121.1691 120.2129 123.0924 115.7659 121.1417 123.0924 115.7659 121.1417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 13 13 18 18 14 14 8 8 13 13 6 6 13 13 6 6 8 8 9 9 14 14 7 7 14 14 7 7 9 9 4 4 19 19 5 5 20 20 4 4 21 21 5 5 22 22 6 6 23 23 7 7 24 24 8 8 27 27 9 9 28 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 13 13 17 17 14 14 18 18 6 6 6 6 8 8 8 8 13 13 13 13 7 7 7 7 9 9 9 9 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 4 25 15 29 5 26 16 30 10 19 10 19 15 21 15 21 2 25 2 25 11 20 11 20 16 22 16 22 3 26 3 26 12 23 12 23 12 24 12 24 17 27 17 27 18 28 18 28 1 11 1 11 1 10 1 10 2 29 2 29 3 30 3 0.0081 -179.9148 0.0694 -179.9778 -0.0082 179.9147 -0.0694 179.9777 179.2161 -0.7327 -0.8726 179.1787 -179.9817 0.0064 0.1009 -179.911 179.9943 -0.0867 -0.0921 179.8269 -179.2155 0.7332 0.8732 -179.1781 179.9817 -0.0064 -0.101 179.911 -179.9943 0.0868 0.0922 -179.8267 179.9863 -0.1003 -0.0645 179.849 -179.9863 0.1003 0.0645 -179.8489 -0.0324 179.9807 179.9797 -0.0072 0.0324 -179.9807 -179.9797 0.0072 -0.0356 179.9561 -179.9528 0.0388 0.0356 -179.9561 179.9528 -0.0389 -0.0574 179.9923 179.9297 -0.0207 0.0574 -179.9922 -179.9297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:15,16,8,9,6,7,10,11,17,18,13,14,4,5,12,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.1/rA:30O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s6;s7;s1s10s11;s2s4;s3s5;s8;s9;s2s15;s3s16;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.516376 0.000000 6.516378 10.190603 0.000000 4.283339 2.432051 9.067277 0.000000 4.283335 9.067332 2.432053 7.487401 0.000000 2.818179 3.771631 8.011743 1.465539 6.233578 0.000000 2.818177 8.011774 3.771629 6.233573 1.465537 4.902858 0.000000 5.117066 2.810177 10.349943 1.406674 8.653486 2.489409 7.344099 0.000000 5.117049 10.350066 2.810175 8.653536 1.406665 7.344138 2.489404 9.736961 0.000000 2.369561 4.374945 6.695546 2.484677 5.004947 1.341860 3.763077 3.687505 6.176178 0.000000 2.369561 6.695590 4.374912 5.004941 2.484683 3.763078 1.341860 6.176125 3.687547 2.521012 0.000000 1.218688 5.845834 5.845812 3.841926 3.841927 2.457723 2.457721 4.906050 4.906072 1.486434 1.486434 0.000000 5.189404 1.355863 9.028915 1.413102 7.780947 2.516667 6.683598 2.416377 9.054037 3.038883 5.380275 4.499253 0.000000 5.189420 9.028908 1.355851 7.780897 1.413113 6.683573 2.516676 9.053930 2.416373 5.380233 3.038848 4.499238 7.819252 0.000000 6.481973 2.424102 11.402647 2.420701 9.852591 3.763905 8.596222 1.395057 10.980232 4.863268 7.373131 6.185770 2.756986 10.141830 0.000000 6.481967 11.402784 2.424099 9.852643 2.420704 8.596265 3.763909 10.980225 1.395066 7.373185 4.863308 6.185796 10.141951 2.756981 12.182366 0.000000 7.049215 1.358209 11.292571 2.765898 9.999527 4.231349 8.852685 2.410795 11.220354 5.104488 7.559551 6.546184 2.329599 10.092535 1.405663 12.337706 0.000000 7.049217 11.292654 1.358222 9.999532 2.765904 8.852698 4.231354 11.220290 2.410795 7.559564 5.104498 6.546191 10.092614 2.329600 12.337640 1.405652 12.332769 0.000000 2.518536 4.572671 8.478234 2.180444 6.496509 1.101587 5.073114 2.719784 7.489942 2.119324 4.135345 2.668837 3.418895 7.127351 4.089473 8.812336 4.817267 9.213679 0.000000 2.518519 8.478233 4.572707 6.496493 2.180443 5.073101 1.101588 7.489915 2.719731 4.135331 2.119318 2.668822 7.127340 3.418948 8.812302 4.089448 9.213656 4.817277 5.001761 0.000000 4.914273 3.901182 10.616611 2.171208 8.737642 2.711386 7.365966 1.091008 9.713121 3.965488 6.312186 4.942974 3.413976 9.298485 2.160874 11.009956 3.406075 11.383733 2.534066 7.367057 0.000000 4.914265 10.616794 3.901180 8.737749 2.171208 7.366050 2.711395 9.713189 1.091009 6.312292 3.965572 4.943032 9.298644 3.413980 11.010038 2.160873 11.383869 3.406068 7.367111 2.533976 9.567162 0.000000 3.300506 4.100178 6.361108 2.774502 5.007657 2.136228 3.992903 4.074314 6.261064 1.088498 2.652590 2.201938 2.844676 5.122546 5.044181 7.329439 5.017586 7.334945 3.106375 4.610734 4.560541 6.557902 0.000000 3.300503 6.361175 4.100115 5.007643 2.774519 3.992901 2.136231 6.260977 4.074398 2.652587 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13243 0.85925 0.97237 0.83948 1.34060 1.08116 0.98546 0.45727 0.19880 0.33958 1.15976 0.83034 0.89191 0.73238 0.92732 1.16152 0.83513 -0.10342 0.29589 0.25957 1.15976 0.83034 0.89191 0.73238 0.92732 1.16156 0.83508 -0.10345 0.29589 0.25958 1.17434 0.81392 0.75960 0.40099 0.91849 0.91579 0.78632 -0.15363 -0.19149 0.17471 1.17434 0.81392 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0.75769 0.13665 0.16100 0.20342 1.17443 0.81418 0.76976 0.50080 0.91236 0.91376 0.75767 0.13665 0.16099 0.20344 0.50755 0.22507 0.50755 0.22507 0.51649 0.22831 0.51649 0.22831 0.51818 0.24561 0.51818 0.24562 0.51633 0.22403 0.51633 0.22403 0.51612 0.24520 0.51612 0.24520 0.51541 0.23724 0.51541 0.23724 -0.0002 -2.1896 1.7710 2.8162 -78.3254 -115.0774 -108.0897 0.0009 0.0036 -1.1755 22.1721 -14.5799 -7.5922 0.0009 0.0036 -1.1755 -0.0219 -28.6399 -0.2151 -0.0038 -130.0426 72.5313 0.0006 -2.3283 11.3846 0.0019 -9318.9104 -1044.3272 -189.3553 0.0130 0.1541 -0.0111 6.9085 0.0320 12.2312 -2207.6311 -2030.6242 -189.1459 18.0719 0.0307 -0.0210 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 0 224.17329999999987 AuxInfo=1/0/N:15,16,8,9,6,7,10,11,17,18,13,14,4,5,12,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.1/rA:30O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s6;s7;s1s10s11;s2s4;s3s5;s8;s9;s2s15;s3s16;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.638013 0.000000 6.638013 10.504880 0.000000 4.331746 2.464416 9.280340 0.000000 4.331746 9.280341 2.464416 7.620399 0.000000 2.869529 3.812415 8.166049 1.465998 6.322930 0.000000 2.869530 8.166050 3.812415 6.322931 1.465998 4.964346 0.000000 5.121987 2.838189 10.606200 1.424502 8.819794 2.497145 7.455849 0.000000 5.121988 10.606200 2.838189 8.819794 1.424502 7.455849 2.497146 9.941680 0.000000 2.420827 4.459660 6.814095 2.546823 5.073582 1.369799 3.797377 3.799286 6.289263 0.000000 2.420827 6.814095 4.459660 5.073582 2.546822 3.797376 1.369799 6.289263 3.799286 2.526761 0.000000 1.278465 5.943008 5.943007 3.889663 3.889663 2.487411 2.487411 4.971066 4.971066 1.488216 1.488216 0.000000 5.316476 1.359863 9.296192 1.428736 7.961760 2.552540 6.817708 2.429873 9.270393 3.100133 5.472898 4.584665 0.000000 5.316475 9.296192 1.359863 7.961759 1.428736 6.817707 2.552540 9.270392 2.429873 5.472898 3.100132 4.584664 8.050540 0.000000 6.511649 2.447507 11.718252 2.452031 10.063754 3.788232 8.741434 1.409205 11.237088 4.993216 7.518019 6.274609 2.769756 10.407481 0.000000 6.511649 11.718252 2.447507 10.063754 2.452031 8.741434 3.788232 11.237087 1.409205 7.518019 4.993216 6.274609 10.407482 2.769756 12.501536 0.000000 7.123612 1.369725 11.628286 2.795144 10.224497 4.261136 9.009489 2.427730 11.492865 5.216182 7.699437 6.641403 2.333578 10.374631 1.413956 12.676127 0.000000 7.123613 11.628286 1.369725 10.224496 2.795144 9.009489 4.261136 11.492864 2.427730 7.699436 5.216182 6.641403 10.374631 2.333578 12.676127 1.413956 12.693233 0.000000 2.474939 4.656539 8.555193 2.193216 6.494218 1.101302 5.055123 2.673879 7.476370 2.095547 4.096418 2.625491 3.507037 7.195350 4.079336 8.828310 4.853786 9.262681 0.000000 2.474939 8.555194 4.656539 6.494218 2.193217 5.055123 1.101302 7.476370 2.673879 4.096419 2.095547 2.625491 7.195351 3.507037 8.828310 4.079336 9.262681 4.853787 4.903244 0.000000 4.860970 3.934576 10.842572 2.184598 8.878243 2.706838 7.454373 1.096391 9.889879 4.076296 6.416372 4.989414 3.431726 9.487219 2.181961 11.235827 3.430394 11.623823 2.415124 7.312986 0.000000 4.860971 10.842573 3.934576 8.878243 2.184598 7.454374 2.706838 9.889879 1.096391 6.416372 4.076296 4.989415 9.487220 3.431726 11.235828 2.181961 11.623824 3.430394 7.312987 2.415125 9.717435 0.000000 3.370086 4.176119 6.489721 2.855279 5.104247 2.159834 4.040594 4.255985 6.439483 1.097383 2.672030 2.217012 2.868072 5.209316 5.248684 7.544233 5.172655 7.521530 3.095587 4.593543 4.760330 6.744443 0.000000 3.370086 6.489722 4.176118 5.104247 2.855279 4.040594 2.159834 6.439483 4.255985 2.672030 1.097383 2.217012 5.209317 2.868071 7.544233 5.248683 7.521531 5.172654 4.593543 3.095587 6.744443 4.760330 2.349053 0.000000 5.239651 2.078581 8.429871 2.199496 7.297507 2.814168 6.281741 3.437533 8.659134 2.842376 4.912510 4.293547 1.096124 7.235343 3.864982 9.714215 3.304123 9.568858 3.896006 6.806716 4.360301 8.986182 2.241859 4.466601 0.000000 5.239651 8.429871 2.078581 7.297506 2.199496 6.281740 2.814168 8.659133 3.437533 4.912509 2.842376 4.293546 7.235343 1.096124 9.714215 3.864982 9.568858 3.304123 6.806715 3.896006 8.986181 4.360301 4.466600 2.241858 6.353450 0.000000 7.258686 3.426157 12.731927 3.452906 10.999930 4.680358 9.641773 2.186172 12.127709 5.955067 8.463454 7.157229 3.863276 11.408668 1.094226 13.421633 2.180307 13.654323 4.785492 9.648024 2.533672 12.062823 6.291423 8.556026 4.957871 10.748101 0.000000 7.258687 12.731928 3.426157 10.999930 3.452906 9.641773 4.680358 12.127709 2.186172 8.463454 5.955067 7.157229 11.408668 3.863276 13.421633 1.094226 13.654323 2.180307 9.648024 4.785493 12.062822 2.533672 8.556025 6.291422 10.748102 4.957871 14.313673 0.000000 8.219212 2.093128 12.577146 3.890057 11.256281 5.356019 10.068299 3.432406 12.543482 6.283700 8.745259 7.722360 3.305906 11.348925 2.191330 13.705425 1.095609 13.676394 5.937440 10.346124 4.355224 12.698122 6.173176 8.514747 4.166224 10.506149 2.531200 14.696104 0.000000 8.219213 12.577146 2.093128 11.256280 3.890057 10.068298 5.356019 12.543481 3.432406 8.745258 6.283699 7.722359 11.348925 3.305906 13.705424 2.191330 13.676394 1.095609 10.346123 5.937440 12.698121 4.355224 8.514746 6.173175 10.506149 4.166224 14.696103 2.531200 14.641139 0.000000 1.5725561 0.1126150 0.1050903 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 6978 LenP2D= 22752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.33D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -762.239681587548 -762.246544737409 -0.006863149862 -762.370094739790 -0.123550002380 -762.403294469330 -0.033199729540 -762.451123549806 -0.047829080476 -762.454552665203 -0.003429115398 -762.454980815143 -0.000428149940 -762.455118718177 -0.000137903034 -762.455125701062 -0.000006982885 -762.455160687239 -0.000034986178 -762.455160368109 0.000000319130 -762.455160935934 -0.000000567825 -762.455160968684 -0.000000032750 -762.455160975454 -0.000000006770 -762.455160975610 -0.000000000157 -762.455160975627 -0.000000000017 -762.455160975636 -0.000000000009 -762.455160976 17 7.594375409017e+02 -3.884137375836e+03 1.307221562757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.22752673e-05 -8.61470035e-01 6.96757458e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000000023 -0.077877104 -0.018495563 -0.001367048 0.011052984 -0.002637772 0.001357802 0.011053388 -0.002632619 -0.011377198 -0.003120012 -0.001553001 0.011381307 -0.003113630 -0.001554327 0.025030154 -0.007536271 -0.002040289 -0.025031713 -0.007536890 -0.002040778 0.002138368 -0.008129429 -0.000448530 -0.002146787 -0.008130124 -0.000447755 -0.022087548 0.004874576 -0.000093110 0.022088470 0.004874146 -0.000092300 -0.000000328 0.065446397 0.014925674 0.001765940 0.006579610 0.000627431 -0.001759329 0.006571482 0.000628058 0.009009847 -0.001050617 0.002342148 -0.009006487 -0.001059910 0.002341966 0.005284011 0.003839891 0.000518336 -0.005278356 0.003849740 0.000515157 -0.005311152 0.000318488 0.002209119 0.005310512 0.000319069 0.002208485 -0.001139468 -0.003217690 0.000385968 0.001140354 -0.003217225 0.000384978 0.002260594 0.005619286 0.001957280 -0.002260225 0.005619522 0.001957304 0.000737050 -0.001068025 -0.000990051 -0.000738129 -0.001066553 -0.000990035 0.003988226 -0.001513351 0.001390443 -0.003988188 -0.001512499 0.001389715 -0.000446553 -0.000434039 0.000117027 0.000445849 -0.000435211 0.000117040 0.077877104 0.012723751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -762.467079182393 -762.467139953112 -0.000060770719 -762.467138893327 0.000001059785 -762.467140344213 -0.000001450887 -762.467140393039 -0.000000048825 -762.467140436429 -0.000000043391 -762.467140437589 -0.000000001160 -762.467140437658 -0.000000000069 -762.467140437670 -0.000000000012 -762.467140438 9 7.587174317036e+02 -3.857155938108e+03 1.294151997266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.748469 -14.014457 -14.014457 -9.988977 -9.953311 -9.953307 -9.952259 -9.952256 -9.945369 -9.945364 -9.940238 -9.940234 -9.936465 -9.936458 -9.933119 -9.933117 -9.924003 -9.923992 -0.940109 -0.879914 -0.879853 -0.769069 -0.767833 -0.734548 -0.729987 -0.704409 -0.689276 -0.628990 -0.600163 -0.587985 -0.584837 -0.562493 -0.525558 -0.488303 -0.484417 -0.483706 -0.462234 -0.446116 -0.440019 -0.438266 -0.417417 -0.405461 -0.383525 -0.383497 -0.377670 -0.375011 -0.371822 -0.370707 -0.359023 -0.348605 -0.341939 -0.334463 -0.331421 -0.303955 -0.293991 -0.269720 -0.268611 -0.228454 -0.227715 -0.214392 -0.214364 -0.207393 -0.133940 -0.091268 -0.075078 -0.074981 -0.043794 -0.007874 0.036844 0.075901 0.080968 0.081855 0.083159 0.087625 0.100518 0.102798 0.114432 0.120679 0.122248 0.131811 0.141545 0.148129 0.173152 0.176822 0.182384 0.185358 0.196943 0.197676 0.218203 0.223212 0.231184 0.239215 0.245760 0.246462 0.261590 0.262160 0.267884 0.268193 0.271499 0.280736 0.284852 0.289946 0.290009 0.307189 0.315093 0.317996 0.321953 0.325439 0.330757 0.339261 0.340561 0.344404 0.363928 0.366450 0.370977 0.373572 0.377238 0.384401 0.391079 0.394673 0.395709 0.403005 0.404565 0.421901 0.426656 0.426802 0.439993 0.448064 0.461049 0.475501 0.484470 0.488824 0.491726 0.495783 0.535247 0.548596 0.561125 0.572429 0.586814 0.592435 0.592874 0.610036 0.618768 0.619185 0.620256 0.636723 0.649603 0.650400 0.699762 0.704824 0.725545 0.762289 0.794031 0.799306 0.846672 0.847181 0.862795 0.863905 0.895883 0.901466 0.916372 0.922032 0.926125 0.936834 0.963895 0.979501 0.997096 1.011004 1.043874 1.075923 1.118346 1.122336 1.134081 1.186854 1.187383 1.224452 1.233545 1.287647 1.330320 1.344814 1.347573 1.383300 1.440754 1.473579 1.481718 1.658246 22.264073 22.379792 22.437248 22.461030 22.473898 22.538041 22.561932 22.583935 22.601929 22.617837 22.642767 22.705075 22.705398 22.740060 22.762326 31.506362 31.507925 41.545043 29.117625 22.046431 22.046458 15.956333 15.953991 15.954410 15.955660 15.955910 15.954041 15.954643 15.954401 15.954850 15.953387 15.954218 15.954832 15.955080 15.952661 15.953794 2.592876 1.828295 1.829685 1.672543 1.651075 1.675565 1.637314 1.710432 1.682300 1.624949 1.593479 1.528636 1.555964 1.613436 1.463069 1.333727 1.174225 1.087840 1.336280 1.475576 1.405626 1.483039 1.306598 1.304037 1.505806 1.666906 1.053712 1.046334 1.322154 1.375571 1.303334 1.301974 1.492549 1.536118 1.789283 1.161463 1.348627 1.224153 1.240549 1.571678 1.233867 1.878205 1.877403 2.333736 1.550783 1.435692 1.588065 1.581824 1.640164 1.610728 1.819539 1.213478 1.794760 1.755560 1.172103 1.224412 1.351226 1.330498 1.212298 1.283836 1.248294 1.304019 1.395421 1.392744 1.135656 1.229356 1.906142 1.345943 1.697274 1.302907 1.594173 1.379804 1.304606 1.302729 1.321789 1.178669 1.254673 1.487030 1.088906 1.518450 1.293967 1.436812 1.008088 1.302997 1.486681 1.363430 1.825886 2.057904 1.344779 2.114851 1.612511 1.435899 1.588020 1.633161 1.387865 2.153068 2.279278 1.493189 2.079854 1.990960 1.446173 2.342248 2.319362 2.300425 2.222614 1.516984 2.129094 2.426964 1.465613 1.818434 2.446289 2.149199 1.557880 1.478336 2.240716 2.347830 2.640187 2.649270 2.837630 2.195075 3.055821 2.069013 1.880824 2.832674 2.592824 2.100165 2.065499 2.775782 2.476817 2.299681 2.060956 2.111567 2.027897 2.687246 2.568585 2.559506 2.691584 2.637825 2.614624 2.955667 2.904241 2.744507 2.527448 2.701483 2.492457 2.912832 2.877572 3.030073 3.015597 2.755777 2.870921 3.042945 2.600219 2.751080 2.825271 2.713090 2.674130 2.774965 2.682616 2.811768 2.738465 3.028070 3.189335 2.778113 2.945674 3.605326 3.419677 5.162983 57.411221 57.406761 57.410198 57.408977 57.411221 57.401194 57.400230 57.400543 57.400415 57.397070 57.389293 57.389324 57.387149 57.386373 57.397901 80.068847 80.068527 105.844975 7.587174317036D+02 PT1792.100S 2018-04-14T16:08:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.206396 0.009616 0.009615 0.400958 0.400986 -0.257275 -0.257271 -0.313991 -0.313994 -0.320458 -0.320462 0.157292 -0.469777 -0.469768 -0.184973 -0.184972 -0.344030 -0.344034 0.267383 0.267378 0.255203 0.255200 0.236208 0.236201 0.259644 0.259634 0.238685 0.238685 0.247355 0.247357 0.00000 -9.95331 -9.95226 -9.95226 -9.94537 -9.94536 -9.94024 -9.94023 -9.93647 -9.93646 -9.93312 -9.93312 -9.92400 -9.92399 -0.94011 -0.87991 -0.87985 -0.76907 -0.76783 -0.73455 -0.72999 -0.70441 -0.68928 -0.62899 -0.60016 -0.58799 -0.58484 -0.56249 -0.52556 -0.48830 -0.48442 -0.48371 -0.46223 -0.44612 -0.44002 -0.43827 -0.41742 -0.40546 -0.38352 -0.38350 -0.37767 -0.37501 -0.37182 -0.37071 -0.35902 -0.34861 -0.34194 -0.33446 -0.33142 -0.30396 -0.29399 -0.26972 -0.26861 -0.22845 -0.22772 -0.21439 -0.21436 -0.20739 -0.13394 -0.09127 -0.07508 -0.07498 -0.04379 -0.00787 0.03684 0.07590 0.08097 0.08185 0.08316 0.08763 0.10052 0.10280 0.11443 0.12068 0.12225 0.13181 0.14154 0.14813 0.17315 0.17682 0.18238 0.18536 0.19694 0.19768 0.21820 0.22321 0.23118 0.23921 0.24576 0.24646 0.26159 0.26216 0.26788 0.26819 0.27150 0.28074 0.28485 0.28995 0.29001 0.30719 0.31509 0.31800 0.32195 0.32544 0.33076 0.33926 0.34056 0.34440 0.36393 0.36645 0.37098 0.37357 0.37724 0.38440 0.39108 0.39467 0.39571 0.40301 0.40456 0.42190 0.42666 0.42680 0.43999 0.44806 0.46105 0.47550 0.48447 0.48882 0.49173 0.49578 0.53525 0.54860 0.56112 0.57243 0.58681 0.59244 0.59287 0.61004 0.61877 0.61918 0.62026 0.63672 0.64960 0.65040 0.69976 0.70482 0.72555 0.76229 0.79403 0.79931 0.84667 0.84718 0.86280 0.86390 0.89588 0.90147 0.91637 0.92203 0.92613 0.93683 0.96390 0.97950 0.99710 1.01100 1.04387 1.07592 1.11835 1.12234 1.13408 1.18685 1.18738 1.22445 1.23355 1.28765 1.33032 1.34481 1.34757 1.38330 1.44075 1.47358 1.48172 1.65825 22.26407 22.37979 22.43725 22.46103 22.47390 22.53804 22.56193 22.58394 22.60193 22.61784 22.64277 22.70507 22.70540 22.74006 22.76233 31.50636 31.50793 41.54504 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74847 -14.01446 -14.01446 -9.98898 -9.95331 -9.95331 -9.95226 -9.95226 -9.94537 -9.94536 -9.94024 -9.94023 -9.93647 -9.93646 -9.93312 -9.93312 -9.92400 -9.92399 -0.94011 -0.87991 -0.87985 -0.76907 -0.76783 -0.73455 -0.72999 -0.70441 -0.68928 -0.62899 -0.60016 -0.58799 -0.58484 -0.56249 -0.52556 -0.48830 -0.48442 -0.48371 -0.46223 -0.44612 -0.44002 -0.43827 -0.41742 -0.40546 -0.38352 -0.38350 -0.37767 -0.37501 -0.37182 -0.37071 -0.35902 -0.34861 -0.34194 -0.33446 -0.33142 -0.30396 -0.29399 -0.26972 -0.26861 -0.22845 -0.22772 -0.21439 -0.21436 -0.20739 -0.13394 -0.09127 -0.07508 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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 1.13254 0.85917 0.97497 0.86831 1.33518 1.04423 0.98277 0.47371 0.21870 0.36452 1.15981 0.83028 0.89431 0.74803 0.92907 1.16869 0.81127 -0.12065 0.28932 0.28598 1.15981 0.83028 0.89431 0.74803 0.92907 1.16869 0.81127 -0.12064 0.28932 0.28598 1.17437 0.81395 0.75853 0.41254 0.91765 0.91690 0.77137 -0.16251 -0.26019 0.21806 1.17437 0.81395 0.75853 0.41254 0.91765 0.91690 0.77137 -0.16251 -0.26019 0.21806 1.17444 0.81388 0.75917 0.58052 0.92327 0.96070 0.70586 -0.01354 0.14252 0.20688 1.17444 0.81388 0.75917 0.58052 0.92327 0.96070 0.70586 -0.01353 0.14252 0.20688 1.17443 0.81402 0.75936 0.54103 0.92370 0.94511 0.72868 0.00531 0.18042 0.23092 1.17443 0.81402 0.75936 0.54103 0.92371 0.94511 0.72868 0.00531 0.18042 0.23092 1.17439 0.81391 0.75289 0.56312 0.91779 0.92814 0.76429 0.02509 0.11615 0.26039 1.17439 0.81391 0.75289 0.56312 0.91779 0.92814 0.76429 0.02509 0.11615 0.26039 1.17459 0.81386 0.78927 0.33488 0.93569 0.85492 0.69237 0.05202 0.00661 0.17938 1.17441 0.81401 0.76261 0.55664 0.90772 0.92852 0.74471 0.17289 0.18489 0.21378 1.17441 0.81401 0.76261 0.55664 0.90772 0.92852 0.74471 0.17288 0.18489 0.21378 1.17440 0.81413 0.75677 0.51571 0.93846 0.92235 0.75300 0.08699 -0.01405 0.23956 1.17440 0.81413 0.75677 0.51571 0.93846 0.92235 0.75300 0.08699 -0.01405 0.23956 1.17445 0.81417 0.77091 0.50687 0.92095 0.91011 0.74083 0.13250 0.15207 0.21888 1.17445 0.81417 0.77091 0.50687 0.92095 0.91011 0.74083 0.13250 0.15207 0.21888 0.50766 0.22829 0.50766 0.22829 0.51391 0.23770 0.51391 0.23770 0.51532 0.26674 0.51532 0.26674 0.51794 0.23448 0.51794 0.23448 0.51297 0.25044 0.51297 0.25044 0.51546 0.23640 0.51546 0.23640 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.254109 0.003879 0.003879 0.439343 0.439343 -0.253697 -0.253697 -0.302981 -0.302981 -0.316156 -0.316156 0.166406 -0.460176 -0.460176 -0.187320 -0.187320 -0.341736 -0.341736 0.264050 0.264050 0.248392 0.248392 0.217940 0.217940 0.247580 0.247580 0.236590 0.236590 0.248144 0.248144 0.00000 2.43560118e-06 -7.58016146e-01 8.43439889e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -1.9267 0.2144 1.9386 -73.9227 -114.7944 -110.1483 0.0001 -0.0001 0.2304 25.6991 -15.1726 -10.5265 0.0001 -0.0001 0.2304 -0.0021 -30.5026 -13.7900 -0.0030 -150.2590 11.3171 -0.0018 -1.9551 -2.3727 -0.0002 -9482.7191 -1040.0815 -125.0791 -0.0181 -0.0116 -0.0235 39.0354 -0.0105 34.8221 -2320.4281 -2184.4488 -182.5696 4.8471 -0.0046 -0.0075 0 -762.4671404 9.241E-9 2.612E-5 19.1066562,-11.2804656,-7.8261906,0.0000797,-0.000083,0.1713123 C01 [X(C15H12N2O1)] 0.0000024 -0.7580161 0.084344 @ 0.000000001 -0.000100320 0.000005762 0.000008532 0.000026382 0.000009337 -0.000008503 0.000026400 0.000009331 -0.000010631 -0.000026382 -0.000003553 0.000010686 -0.000026390 -0.000003539 0.000085793 -0.000006689 0.000025996 -0.000085833 -0.000006663 0.000025998 0.000002326 0.000000797 -0.000009045 -0.000002346 0.000000786 -0.000009056 -0.000079797 0.000021047 -0.000004444 0.000079799 0.000021046 -0.000004454 -0.000000002 0.000100723 -0.000007150 -0.000021999 -0.000001581 0.000009496 0.000021962 -0.000001585 0.000009446 -0.000005163 0.000001342 0.000018560 0.000005164 0.000001354 0.000018539 0.000001962 -0.000008484 -0.000039305 -0.000001987 -0.000008513 -0.000039237 -0.000026652 -0.000002704 -0.000004293 0.000026658 -0.000002706 -0.000004280 0.000000734 -0.000000295 0.000001412 -0.000000729 -0.000000295 0.000001413 0.000015628 0.000000359 -0.000005019 -0.000015618 0.000000356 -0.000005029 -0.000000749 -0.000003112 -0.000009738 0.000000755 -0.000003109 -0.000009707 0.000005191 0.000004703 0.000001571 -0.000005188 0.000004700 0.000001571 0.000004133 -0.000005588 0.000009720 -0.000004127 -0.000005582 0.000009694 224.17329999999987 AuxInfo=1/0/N:15,16,8,9,6,7,10,11,17,18,13,14,4,5,12,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.1/rA:30O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s6;s7;s1s10s11;s2s4;s3s5;s8;s9;s2s15;s3s16;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000288321 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:15,16,8,9,6,7,10,11,17,18,13,14,4,5,12,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.1/rA:30O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s6;s7;s1s10s11;s2s4;s3s5;s8;s9;s2s15;s3s16;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8487.inp" -scrdir="/scratch/" chk=000288321-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 000288321 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000085 0.000027 0.043733 0.013250 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.929142e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1041.8193256672 204 480 204 62 62 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 30 30 30 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 0 224.17329999999987 AuxInfo=1/0/N:15,16,8,9,6,7,10,11,17,18,13,14,4,5,12,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.1/rA:30O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s6;s7;s1s10s11;s2s4;s3s5;s8;s9;s2s15;s3s16;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.638013 0.000000 6.638013 10.504880 0.000000 4.331746 2.464417 9.280340 0.000000 4.331746 9.280341 2.464416 7.620398 0.000000 2.869530 3.812414 8.166050 1.465997 6.322931 0.000000 2.869530 8.166050 3.812415 6.322930 1.465998 4.964347 0.000000 5.121987 2.838189 10.606199 1.424503 8.819794 2.497145 7.455849 0.000000 5.121988 10.606200 2.838189 8.819794 1.424503 7.455849 2.497145 9.941680 0.000000 2.420828 4.459660 6.814095 2.546822 5.073582 1.369799 3.797377 3.799286 6.289263 0.000000 2.420828 6.814096 4.459659 5.073582 2.546822 3.797377 1.369799 6.289263 3.799286 2.526762 0.000000 1.278465 5.943008 5.943007 3.889663 3.889663 2.487411 2.487411 4.971066 4.971066 1.488216 1.488216 0.000000 5.316476 1.359863 9.296192 1.428736 7.961759 2.552540 6.817708 2.429874 9.270393 3.100132 5.472899 4.584664 0.000000 5.316476 9.296192 1.359863 7.961759 1.428736 6.817707 2.552540 9.270392 2.429874 5.472898 3.100132 4.584664 8.050540 0.000000 6.511649 2.447507 11.718252 2.452031 10.063754 3.788232 8.741434 1.409205 11.237087 4.993216 7.518019 6.274609 2.769756 10.407481 0.000000 6.511649 11.718252 2.447507 10.063753 2.452031 8.741434 3.788232 11.237087 1.409205 7.518019 4.993215 6.274609 10.407481 2.769756 12.501536 0.000000 7.123613 1.369725 11.628287 2.795145 10.224497 4.261136 9.009490 2.427730 11.492865 5.216182 7.699438 6.641403 2.333578 10.374632 1.413957 12.676127 0.000000 7.123613 11.628287 1.369726 10.224496 2.795145 9.009489 4.261136 11.492865 2.427730 7.699437 5.216182 6.641403 10.374631 2.333578 12.676127 1.413956 12.693234 0.000000 2.474939 4.656538 8.555193 2.193216 6.494218 1.101302 5.055122 2.673879 7.476370 2.095547 4.096418 2.625490 3.507037 7.195350 4.079336 8.828310 4.853787 9.262680 0.000000 2.474939 8.555194 4.656539 6.494218 2.193217 5.055123 1.101302 7.476369 2.673879 4.096419 2.095547 2.625491 7.195351 3.507038 8.828310 4.079337 9.262681 4.853787 4.903243 0.000000 4.860970 3.934576 10.842572 2.184598 8.878242 2.706837 7.454373 1.096391 9.889878 4.076296 6.416372 4.989414 3.431726 9.487219 2.181961 11.235827 3.430395 11.623823 2.415124 7.312986 0.000000 4.860971 10.842572 3.934576 8.878242 2.184598 7.454374 2.706837 9.889878 1.096391 6.416372 4.076296 4.989414 9.487220 3.431726 11.235827 2.181961 11.623824 3.430394 7.312986 2.415124 9.717434 0.000000 3.370086 4.176119 6.489720 2.855279 5.104247 2.159835 4.040594 4.255986 6.439483 1.097384 2.672031 2.217012 2.868072 5.209316 5.248684 7.544232 5.172655 7.521530 3.095587 4.593543 4.760330 6.744442 0.000000 3.370086 6.489722 4.176117 5.104247 2.855278 4.040594 2.159834 6.439483 4.255984 2.672031 1.097383 2.217012 5.209317 2.868071 7.544233 5.248683 7.521532 5.172654 4.593542 3.095586 6.744443 4.760329 2.349053 0.000000 5.239652 2.078580 8.429871 2.199496 7.297507 2.814168 6.281742 3.437533 8.659135 2.842376 4.912511 4.293547 1.096124 7.235344 3.864982 9.714215 3.304123 9.568859 3.896006 6.806716 4.360301 8.986182 2.241860 4.466602 0.000000 5.239651 8.429871 2.078581 7.297506 2.199496 6.281740 2.814168 8.659133 3.437533 4.912509 2.842375 4.293546 7.235343 1.096124 9.714214 3.864982 9.568858 3.304124 6.806715 3.896007 8.986181 4.360301 4.466599 2.241858 6.353450 0.000000 7.258686 3.426157 12.731927 3.452906 10.999930 4.680358 9.641773 2.186173 12.127709 5.955067 8.463455 7.157229 3.863276 11.408668 1.094227 13.421633 2.180308 13.654323 4.785492 9.648024 2.533673 12.062822 6.291424 8.556026 4.957871 10.748101 0.000000 7.258688 12.731928 3.426157 10.999930 3.452906 9.641774 4.680358 12.127709 2.186173 8.463455 5.955067 7.157230 11.408668 3.863276 13.421634 1.094227 13.654324 2.180307 9.648024 4.785493 12.062822 2.533673 8.556026 6.291422 10.748103 4.957872 14.313674 0.000000 8.219213 2.093129 12.577146 3.890058 11.256281 5.356019 10.068299 3.432406 12.543482 6.283700 8.745259 7.722360 3.305907 11.348925 2.191331 13.705425 1.095609 13.676395 5.937441 10.346124 4.355225 12.698122 6.173177 8.514748 4.166224 10.506149 2.531201 14.696104 0.000000 8.219213 12.577145 2.093128 11.256280 3.890056 10.068298 5.356019 12.543481 3.432405 8.745258 6.283699 7.722359 11.348924 3.305906 13.705424 2.191330 13.676394 1.095609 10.346122 5.937440 12.698121 4.355224 8.514746 6.173175 10.506149 4.166224 14.696103 2.531200 14.641139 0.000000 C15H12N2O 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 0 224.17329999999987 AuxInfo=1/0/N:15,16,8,9,6,7,10,11,17,18,13,14,4,5,12,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.1/rA:30O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s6;s7;s1s10s11;s2s4;s3s5;s8;s9;s2s15;s3s16;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5725558 0.1126150 0.1050903 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= 8778 NPrTT= 45564 LenC2= 6978 LenP2D= 22752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.33D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -762.260957199385 -762.252873959035 0.008083240350 -762.186623773133 0.066250185902 -762.286203810801 -0.099580037668 -762.436258912756 -0.150055101956 -762.461380421464 -0.025121508708 -762.464720718234 -0.003340296769 -762.466701180267 -0.001980462033 -762.467031679958 -0.000330499691 -762.467049978197 -0.000018298239 -762.467051300058 -0.000001321862 -762.467132184750 -0.000080884692 -762.467132222462 -0.000000037712 -762.467132318832 -0.000000096370 -762.467132382976 -0.000000064144 -762.467132402958 -0.000000019982 -762.467132405014 -0.000000002056 -762.467132405049 -0.000000000035 -762.467132405090 -0.000000000040 -762.467132405 19 7.587174702777e+02 -3.857155878192e+03 1.294151949842e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941056. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.47D-15 1.08D-09 XBig12= 1.56D+03 3.42D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.47D-15 1.08D-09 XBig12= 1.95D+02 3.58D+00. 90 vectors produced by pass 2 Test12= 9.47D-15 1.08D-09 XBig12= 1.11D+00 1.07D-01. 90 vectors produced by pass 3 Test12= 9.47D-15 1.08D-09 XBig12= 9.04D-04 3.90D-03. 75 vectors produced by pass 4 Test12= 9.47D-15 1.08D-09 XBig12= 1.65D-07 5.97D-05. 18 vectors produced by pass 5 Test12= 9.47D-15 1.08D-09 XBig12= 1.31D-11 5.51D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.08D-09 XBig12= 1.31D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 455 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.059 0.000 170.425 0.000 -0.168 68.310 801.530 0.000 397.661 0.000 -0.404 100.700 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1395.900S 2018-04-14T16:14:53.000+02:00 -18.74847 -14.01445 -14.01445 -9.98898 -9.95331 -9.95330 -9.95225 -9.95225 -9.94537 -9.94536 -9.94024 -9.94024 -9.93647 -9.93646 -9.93312 -9.93311 -9.92401 -9.92400 -0.94011 -0.87991 -0.87985 -0.76907 -0.76783 -0.73455 -0.72999 -0.70441 -0.68928 -0.62899 -0.60016 -0.58798 -0.58484 -0.56249 -0.52556 -0.48830 -0.48442 -0.48370 -0.46223 -0.44612 -0.44002 -0.43827 -0.41742 -0.40546 -0.38353 -0.38350 -0.37767 -0.37501 -0.37182 -0.37071 -0.35902 -0.34861 -0.34194 -0.33446 -0.33142 -0.30396 -0.29399 -0.26972 -0.26861 -0.22846 -0.22772 -0.21439 -0.21436 -0.20739 -0.13394 -0.09127 -0.07508 -0.07498 -0.04380 -0.00788 0.03684 0.07590 0.08096 0.08185 0.08317 0.08763 0.10052 0.10281 0.11443 0.12068 0.12225 0.13181 0.14155 0.14813 0.17315 0.17682 0.18238 0.18536 0.19694 0.19766 0.21820 0.22320 0.23117 0.23922 0.24579 0.24647 0.26158 0.26216 0.26785 0.26819 0.27151 0.28073 0.28485 0.28996 0.28999 0.30717 0.31509 0.31800 0.32194 0.32544 0.33079 0.33924 0.34059 0.34444 0.36392 0.36645 0.37099 0.37355 0.37725 0.38441 0.39106 0.39468 0.39573 0.40299 0.40455 0.42189 0.42665 0.42681 0.43999 0.44808 0.46104 0.47549 0.48445 0.48883 0.49176 0.49577 0.53525 0.54859 0.56113 0.57242 0.58681 0.59242 0.59287 0.61003 0.61877 0.61919 0.62026 0.63671 0.64962 0.65042 0.69976 0.70482 0.72555 0.76228 0.79403 0.79931 0.84666 0.84717 0.86279 0.86390 0.89588 0.90146 0.91637 0.92203 0.92612 0.93683 0.96387 0.97951 0.99712 1.01100 1.04389 1.07591 1.11835 1.12234 1.13408 1.18685 1.18737 1.22447 1.23356 1.28763 1.33030 1.34480 1.34757 1.38325 1.44073 1.47358 1.48172 1.65825 22.26407 22.37979 22.43725 22.46103 22.47390 22.53804 22.56193 22.58394 22.60193 22.61784 22.64277 22.70507 22.70540 22.74006 22.76232 31.50637 31.50793 41.54504 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.254106 0.003838 0.003838 0.439345 0.439345 -0.253721 -0.253721 -0.302994 -0.302994 -0.316120 -0.316120 0.166382 -0.460162 -0.460161 -0.187364 -0.187363 -0.341694 -0.341694 0.264054 0.264054 0.248407 0.248407 0.217935 0.217935 0.247593 0.247592 0.236606 0.236606 0.248137 0.248137 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 O N N C C C C C C C C C C C C C C C -0.254106 0.003838 0.003838 0.439345 0.439345 0.010333 0.010333 -0.054587 -0.054587 -0.098185 -0.098184 0.166382 -0.212569 -0.212569 0.049242 0.049243 -0.093557 -0.093557 0.00000 2.80363766e-07 -7.62326020e-01 2.20132655e-02 4.54059189e+02 5.87428569e-05 1.70424643e+02 -1.64593320e-04 -1.68137781e-01 6.83103324e+01 -7.6513 -2.8892 -0.0008 0.0006 0.0010 2.4072 17.9296 22.5093 37.7961 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 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 17.9172 22.2746 37.7961 75.6533 79.5517 104.5935 110.4911 180.0914 194.5247 238.6905 261.0938 263.2354 266.3291 387.6311 389.7182 411.8920 469.5964 486.5245 516.3352 550.7549 590.9366 615.1739 622.3855 676.0484 711.1151 716.7366 727.1639 804.4880 819.6284 825.3840 850.7385 876.3769 915.0751 917.1905 920.5650 945.1127 945.7181 957.2779 986.9440 988.1945 1000.8836 1001.4003 1010.2418 1017.8799 1027.0379 1029.9497 1108.4319 1117.5266 1122.4241 1201.2944 1202.9429 1210.1798 1213.5041 1283.7514 1291.0384 1311.2879 1314.7760 1320.0648 1338.8060 1346.3340 1346.9124 1416.1102 1416.8332 1459.0101 1460.4347 1518.1982 1544.3592 1544.6228 1581.6640 1581.7445 1628.1158 1650.3673 3087.8846 3088.6084 3117.7089 3124.0918 3130.2154 3131.8174 3133.3075 3133.7553 3140.6013 3140.6192 3170.2227 3170.3136 4.4700 4.9069 6.3508 3.9286 4.6302 4.3912 5.3800 7.2606 2.5089 5.3615 2.9322 8.6377 2.7944 2.8583 2.9902 4.6448 3.5882 3.9621 4.3127 7.7706 7.0706 7.8075 7.1181 4.3453 1.8423 1.7261 6.7642 1.5651 1.7771 6.2665 4.5287 1.7550 1.7470 1.4283 1.6333 1.4792 1.5024 4.7360 1.3475 1.3664 3.6547 3.6708 1.2258 1.1992 3.2236 3.0498 1.8194 1.6157 2.0053 1.3148 1.3336 1.6203 1.5876 2.1317 1.7081 4.0200 2.7995 1.8658 2.1478 1.2233 1.4317 2.1070 2.1150 2.1698 2.2312 10.2812 5.0246 4.9947 5.6516 5.6762 5.6606 5.6571 1.0895 1.0897 1.0911 1.0909 1.0889 1.0883 1.0901 1.0907 1.0921 1.0921 1.0999 1.0999 0.0008 0.0014 0.0053 0.0132 0.0173 0.0283 0.0387 0.1387 0.0559 0.1800 0.1178 0.3526 0.1168 0.2530 0.2676 0.4643 0.4662 0.5526 0.6774 1.3887 1.4547 1.7408 1.6245 1.1701 0.5489 0.5224 2.1073 0.5968 0.7034 2.5153 1.9312 0.7942 0.8619 0.7079 0.8155 0.7785 0.7917 2.5571 0.7733 0.7862 2.1571 2.1688 0.7371 0.7320 2.0034 1.9061 1.3170 1.1888 1.4885 1.1179 1.1370 1.3981 1.3774 2.0698 1.6774 4.0726 2.8513 1.9156 2.2682 1.3064 1.5304 2.4895 2.5015 2.7214 2.8039 13.9621 7.0606 7.0211 8.3301 8.3673 8.8406 9.0782 6.1205 6.1249 6.2485 6.2729 6.2862 6.2892 6.3058 6.3110 6.3466 6.3467 6.5132 6.5136 0.0001 3.9629 0.1489 4.4541 0.0000 1.0502 5.0168 0.0501 0.0054 1.0228 0.1674 3.2598 0.5606 7.4684 0.0001 1.5236 1.0812 0.0089 1.7932 59.6113 1.6707 6.5801 3.7597 3.2032 0.0008 72.3138 3.6844 0.0000 74.5442 0.7263 3.7478 0.0030 2.2697 0.0130 17.6008 0.0090 0.2309 0.0019 0.0012 5.9061 2.1467 13.3432 0.0079 87.1492 16.6104 0.0517 206.3584 15.1791 87.8982 4.8740 35.7813 44.7125 0.3141 0.2077 44.0199 5.0182 0.4662 0.6607 132.8964 4.9037 139.5448 14.4173 1.4234 13.7244 123.6890 119.1777 55.2753 9.1364 16.8517 4.7294 655.8282 1.0389 0.0738 1.5854 13.4853 4.2815 11.0603 19.8406 6.9117 2.5908 13.7677 12.1355 62.0558 5.4570 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.21 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.20 0.00 0.00 -0.20 0.00 0.00 -0.17 0.00 0.00 0.17 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 -0.33 0.00 0.00 0.33 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.37 0.00 0.00 -0.37 0.00 0.00 -0.31 0.00 0.00 0.31 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.19 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 0.16 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 -0.24 0.00 0.00 -0.24 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.24 0.00 0.00 -0.24 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 0.27 0.00 0.00 0.27 0.00 0.00 -0.38 0.00 0.00 -0.38 0.00 0.00 -0.20 0.00 0.00 -0.20 0.00 0.19 0.00 0.19 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