Gaussian 09 GINC-KIMIK2069 CBGUSER 000282836 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:16,8,7,14,15,12,13,10,11,5,4,6,9,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33OO1NC3C3C3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s1s2s5;s6;s6;s10;s11;s1;s12s13;s14;s3;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9973.inp" -scrdir="/scratch/" chk=000282836.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 000282836 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 14 15 16 16 16 9 14 9 4 6 17 5 7 8 9 10 11 18 19 20 21 22 23 12 24 13 25 15 26 15 27 16 28 29 30 31 32 33 1.3908 1.4677 1.2163 1.4048 1.4314 1.0217 1.3729 1.49 1.5001 1.4603 1.4097 1.4065 1.0964 1.1098 1.1035 1.0974 1.0972 1.1056 1.395 1.0877 1.3964 1.0885 1.3993 1.0903 1.3982 1.0903 1.5148 1.1042 1.1033 1.0878 1.0965 1.0977 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 9 4 4 6 3 3 5 4 4 8 3 3 10 4 4 4 18 18 19 5 5 5 21 21 22 1 1 2 6 6 12 6 6 13 10 10 15 11 11 15 1 1 1 16 16 28 12 12 13 14 14 14 31 31 32 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 6 17 17 5 7 7 8 9 9 10 11 11 18 19 20 19 20 20 21 22 23 22 23 23 2 5 5 12 24 24 13 25 25 15 26 26 15 27 27 16 28 29 28 29 29 13 30 30 31 32 33 32 33 33 116.0228 126.1212 118.0733 115.7631 119.097 117.7504 123.0962 122.2093 124.898 112.8915 117.8537 121.6546 120.4296 115.048 110.2777 111.1428 106.6795 108.5764 104.5001 111.7707 111.8547 111.2109 109.2951 106.3359 106.0703 118.5066 113.3403 128.1514 119.302 120.5825 120.1126 119.2886 120.5302 120.172 120.5537 119.5856 119.8603 120.6051 119.5054 119.8876 104.1318 108.0343 107.4352 113.5587 113.6068 109.6143 119.8127 120.0662 120.1207 111.0684 111.4482 111.3179 107.9479 107.93 106.9384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 9 6 6 17 17 4 4 17 17 3 3 7 7 3 3 3 5 5 5 4 4 4 9 9 9 4 4 8 8 3 3 11 11 3 3 10 10 6 6 24 24 6 6 25 25 10 10 26 26 11 11 27 27 1 1 1 28 28 28 29 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 14 14 14 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 5 16 28 29 5 7 5 7 10 11 10 11 8 9 8 9 18 19 20 18 19 20 21 22 23 21 22 23 1 2 1 2 12 24 12 24 13 25 13 25 15 26 15 26 15 27 15 27 13 30 13 30 12 30 12 30 31 32 33 31 32 33 31 32 33 0.2768 179.837 -174.6656 -53.6394 64.5431 164.1176 -18.5287 -13.4053 163.9484 142.699 -40.158 -39.7278 137.4151 -3.3596 177.0673 179.436 -0.1371 -8.9064 -129.5975 114.9938 168.3333 47.6423 -67.7665 -57.4948 65.4306 -176.1721 122.1252 -114.9495 3.4478 3.5576 -176.9339 -176.0503 3.4582 177.8819 -2.7272 0.7024 -179.9067 -178.1509 0.743 -1.0806 177.8134 0.0863 179.8615 -179.3075 0.4677 0.6769 -179.8134 -178.221 1.2886 -0.4877 179.7341 179.7377 -0.0405 0.1009 179.879 -179.4069 0.3712 179.7432 -59.8495 59.4467 62.4813 -177.1113 -57.8152 -63.6909 56.7165 176.0126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 198 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7621 LenP2D= 24874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.18D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00422 0.00574 0.00777 0.00946 0.01265 0.01427 0.01487 0.01585 0.01784 0.01834 0.01983 0.02029 0.02067 0.02105 0.02115 0.02126 0.02131 0.02175 0.02446 0.02742 0.05380 0.05532 0.05710 0.05799 0.05885 0.07016 0.07168 0.07447 0.07514 0.11368 0.13494 0.14753 0.15806 0.15990 0.15996 0.15998 0.15999 0.16000 0.16000 0.16006 0.16021 0.16030 0.16060 0.16113 0.16162 0.16488 0.21882 0.21940 0.22003 0.23027 0.23331 0.24052 0.24675 0.25125 0.25635 0.27153 0.30439 0.31344 0.32521 0.32583 0.33091 0.33256 0.33293 0.33325 0.33609 0.33854 0.33911 0.33955 0.34015 0.34097 0.34129 0.34781 0.34791 0.34860 0.35066 0.35075 0.36452 0.37521 0.39298 0.40699 0.41488 0.42800 0.43951 0.44513 0.45318 0.45808 0.46845 0.47816 0.49206 0.52801 0.56646 0.87162 RFO step: Lambda=-1.37481344D-07. 1 2 3 0.00133030 0.00000300 0.00000000 0.00000061 0.00000025 0.00000025 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 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.67359 2.81755 2.39386 2.65310 2.68635 1.93275 2.64126 2.86582 2.88163 2.77805 2.68904 2.68715 2.08120 2.07666 2.08780 2.09423 2.10054 2.07987 2.66400 2.07307 2.66644 2.06592 2.67383 2.07053 2.67231 2.07078 2.88494 2.08849 2.08859 2.06904 2.08915 2.08627 2.08607 2.00605 2.27044 2.01084 2.00174 2.03904 2.04071 2.20090 2.09270 2.19898 1.99151 2.06092 2.14402 2.07647 1.93741 1.91111 1.95316 1.91522 1.89906 1.84554 1.95369 1.96468 1.90373 1.88676 1.88751 1.86388 2.09818 2.01788 2.16690 2.10286 2.08498 2.09526 2.09541 2.09600 2.09128 2.10240 2.08472 2.09600 2.10950 2.07959 2.09388 1.86316 1.89491 1.89798 1.96201 1.96286 1.88118 2.07939 2.10146 2.10230 1.91667 1.93790 1.93600 1.88968 1.89023 1.89204 0.01022 3.12996 3.13770 -1.02643 1.01591 2.88941 -0.32396 -0.23186 2.83796 2.63778 -0.56849 -0.52406 2.55286 -0.04412 3.09818 -3.10650 0.03581 -0.27704 -2.39428 1.84841 2.78527 0.66802 -1.37246 -1.00576 1.12383 -3.09387 2.13521 -2.01839 0.04710 0.07119 -3.09323 -3.06973 0.04904 3.08848 -0.06777 0.00900 3.13593 -3.10236 0.00557 -0.02600 3.08194 0.01251 -3.14100 -3.11434 0.01534 0.02189 3.14116 -3.08614 0.03313 -0.01687 3.13336 3.13671 0.00375 -0.00032 3.13263 -3.11941 0.01354 3.13363 -1.06023 1.04482 1.05772 -3.13615 -1.03109 -1.06939 1.01993 3.12499 0.00000 -0.00011 0.00013 -0.00003 0.00001 0.00000 0.00011 0.00004 -0.00001 -0.00007 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00006 0.00005 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 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0.00000 0.00012 -0.00028 -0.00032 0.00068 0.00089 0.00067 0.00203 0.00188 0.00058 0.00043 -0.00181 -0.00189 -0.00037 -0.00045 0.00027 0.00050 0.00044 0.00066 -0.00066 -0.00093 -0.00100 -0.00083 -0.00109 -0.00116 0.00009 0.00007 0.00008 -0.00011 -0.00013 -0.00012 0.00001 -0.00003 0.00023 0.00018 -0.00007 -0.00030 0.00001 -0.00022 0.00006 -0.00004 -0.00002 -0.00012 -0.00001 0.00008 0.00022 0.00031 0.00004 0.00010 0.00014 0.00020 0.00003 0.00005 -0.00006 -0.00004 -0.00004 -0.00006 -0.00011 -0.00013 0.00003 -0.00009 0.00013 -0.00007 -0.00018 0.00003 -0.00003 -0.00015 0.00007 -0.00004 -0.00026 0.00010 -0.00005 0.00005 -0.00001 0.00010 -0.00003 0.00003 0.00003 -0.00002 0.00005 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00001 0.00003 0.00004 0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00006 0.00000 0.00005 -0.00002 0.00009 0.00001 -0.00006 -0.00011 0.00007 0.00004 0.00004 -0.00006 0.00003 0.00004 -0.00004 0.00001 -0.00011 0.00007 0.00001 0.00012 -0.00001 0.00005 0.00006 -0.00024 0.00001 -0.00014 0.00002 0.00013 -0.00003 0.00005 -0.00002 0.00000 -0.00006 0.00006 0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00004 0.00004 -0.00004 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00009 -0.00002 0.00007 -0.00005 -0.00004 -0.00006 -0.00008 0.00005 -0.00100 -0.00102 -0.00106 0.00087 0.00135 -0.00016 0.00032 -0.00091 -0.00082 0.00011 0.00020 0.00035 0.00079 -0.00019 0.00025 -0.00121 -0.00108 -0.00108 -0.00067 -0.00054 -0.00054 -0.00075 -0.00059 -0.00055 -0.00114 -0.00098 -0.00094 -0.00057 -0.00043 -0.00015 -0.00002 0.00016 0.00012 0.00008 0.00003 -0.00006 -0.00014 0.00003 -0.00005 -0.00011 -0.00005 -0.00007 -0.00001 -0.00011 -0.00003 -0.00003 0.00006 0.00003 0.00002 -0.00003 -0.00004 0.00008 0.00009 -0.00001 0.00001 0.00028 0.00027 0.00023 0.00031 0.00029 0.00026 0.00034 0.00033 0.00029 0.00006 -0.00028 0.00021 -0.00015 0.00006 0.00000 0.00025 0.00013 -0.00005 -0.00029 -0.00008 0.00008 -0.00001 -0.00009 -0.00001 0.00002 -0.00006 -0.00003 0.00005 -0.00003 -0.00006 0.00000 -0.00008 -0.00001 0.00005 -0.00002 0.00002 0.00002 0.00006 0.00000 0.00002 -0.00004 -0.00004 0.00001 0.00014 -0.00004 -0.00006 0.00011 0.00005 -0.00014 -0.00005 -0.00003 0.00008 0.00008 -0.00013 0.00004 -0.00001 -0.00007 -0.00014 0.00015 -0.00008 0.00017 0.00027 -0.00024 -0.00003 0.00009 -0.00027 0.00017 -0.00034 0.00033 0.00002 -0.00005 0.00001 0.00004 0.00000 -0.00014 0.00014 0.00001 0.00000 -0.00001 -0.00005 0.00009 -0.00003 0.00004 -0.00005 -0.00005 0.00017 0.00006 -0.00018 0.00005 -0.00001 -0.00005 -0.00012 0.00001 0.00014 -0.00004 -0.00005 0.00006 -0.00036 -0.00027 -0.00033 -0.00013 -0.00040 0.00290 0.00323 0.00042 0.00075 -0.00272 -0.00271 -0.00026 -0.00025 0.00062 0.00129 0.00025 0.00092 -0.00187 -0.00201 -0.00208 -0.00150 -0.00163 -0.00171 -0.00066 -0.00052 -0.00047 -0.00125 -0.00111 -0.00106 -0.00055 -0.00047 0.00008 0.00017 0.00009 -0.00019 0.00009 -0.00019 0.00000 -0.00018 0.00001 -0.00017 -0.00013 0.00003 0.00015 0.00031 -0.00008 0.00008 0.00011 0.00026 0.00006 0.00007 -0.00009 -0.00009 0.00004 0.00003 -0.00012 -0.00012 0.00030 0.00018 0.00035 0.00024 0.00012 0.00029 0.00031 0.00018 0.00036 2.67365 2.81728 2.39407 2.65295 2.68641 1.93275 2.64151 2.86594 2.88158 2.77776 2.68896 2.68723 2.08119 2.07656 2.08779 2.09425 2.10048 2.07984 2.66405 2.07304 2.66638 2.06592 2.67376 2.07052 2.67236 2.07076 2.88496 2.08851 2.08865 2.06903 2.08916 2.08623 2.08603 2.00606 2.27058 2.01081 2.00168 2.03915 2.04076 2.20076 2.09266 2.19894 1.99159 2.06100 2.14390 2.07651 1.93740 1.91104 1.95302 1.91537 1.89899 1.84571 1.95396 1.96445 1.90370 1.88685 1.88724 1.86405 2.09784 2.01820 2.16692 2.10281 2.08499 2.09529 2.09541 2.09586 2.09142 2.10241 2.08472 2.09600 2.10944 2.07969 2.09384 1.86321 1.89485 1.89793 1.96218 1.96292 1.88099 2.07944 2.10146 2.10226 1.91655 1.93791 1.93614 1.88964 1.89019 1.89210 0.00986 3.12969 3.13737 -1.02656 1.01551 2.89231 -0.32073 -0.23143 2.83871 2.63505 -0.57121 -0.52431 2.55261 -0.04350 3.09947 -3.10625 0.03672 -0.27891 -2.39629 1.84633 2.78376 0.66639 -1.37417 -1.00642 1.12331 -3.09434 2.13395 -2.01950 0.04603 0.07063 -3.09370 -3.06965 0.04920 3.08857 -0.06796 0.00908 3.13574 -3.10236 0.00539 -0.02599 3.08177 0.01238 -3.14097 -3.11419 0.01565 0.02182 3.14124 -3.08603 0.03340 -0.01681 3.13343 3.13662 0.00367 -0.00028 3.13266 -3.11953 0.01342 3.13393 -1.06005 1.04518 1.05796 -3.13603 -1.03080 -1.06908 1.02012 3.12534 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000022 0.006077 0.001330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.400078e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 14 15 16 16 16 9 14 9 4 6 17 5 7 8 9 10 11 18 19 20 21 22 23 12 24 13 25 15 26 15 27 16 28 29 30 31 32 33 1.4148 1.491 1.2668 1.404 1.4216 1.0228 1.3977 1.5165 1.5249 1.4701 1.423 1.422 1.1013 1.0989 1.1048 1.1082 1.1116 1.1006 1.4097 1.097 1.411 1.0932 1.4149 1.0957 1.4141 1.0958 1.5266 1.1052 1.1052 1.0949 1.1055 1.104 1.1039 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 9 4 4 6 3 3 5 4 4 8 3 3 10 4 4 4 18 18 19 5 5 5 21 21 22 1 1 2 6 6 12 6 6 13 10 10 15 11 11 15 1 1 1 16 16 28 12 12 13 14 14 14 31 31 32 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 6 17 17 5 7 7 8 9 9 10 11 11 18 19 20 19 20 20 21 22 23 22 23 23 2 5 5 12 24 24 13 25 25 15 26 26 15 27 27 16 28 29 28 29 29 13 30 30 31 32 33 32 33 33 114.9384 130.0867 115.2128 114.6915 116.8285 116.9238 126.1023 119.903 125.9921 114.1049 118.0821 122.8436 118.9728 111.0055 109.4986 111.9081 109.7339 108.8083 105.7417 111.9383 112.5679 109.0756 108.1034 108.1463 106.7925 120.217 115.6158 124.1543 120.4848 119.4606 120.0493 120.0581 120.0922 119.8217 120.4584 119.4459 120.0922 120.8654 119.152 119.9703 106.7513 108.5701 108.7461 112.415 112.4636 107.7836 119.1402 120.4049 120.453 109.8172 111.0335 110.9247 108.2706 108.3024 108.4059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 14 14 9 9 9 6 6 17 17 4 4 17 17 3 3 7 7 3 3 3 5 5 5 4 4 4 9 9 9 4 4 8 8 3 3 11 11 3 3 10 10 6 6 24 24 6 6 25 25 10 10 26 26 11 11 27 27 1 1 1 28 28 28 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 9 14 14 14 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 5 16 28 29 5 7 5 7 10 11 10 11 8 9 8 9 18 19 20 18 19 20 21 22 23 21 22 23 1 2 1 2 12 24 12 24 13 25 13 25 15 26 15 26 15 27 15 27 13 30 13 30 12 30 12 30 31 32 33 31 32 33 31 32 0.5858 179.3334 179.7769 -58.8102 58.2074 165.5509 -18.5614 -13.2844 162.6033 151.1335 -32.5722 -30.0262 146.268 -2.528 177.5127 -177.9891 2.0516 -15.8733 -137.1824 105.9064 159.5839 38.2749 -78.6364 -57.6257 64.3908 -177.2655 122.3382 -115.6453 2.6984 4.0787 -177.2291 -175.8826 2.8096 176.9569 -3.8831 0.5154 179.6755 -177.7523 0.3194 -1.4895 176.5822 0.7166 -179.9658 -178.4385 0.879 1.2543 179.9754 -176.8227 1.8984 -0.9666 179.5281 179.7202 0.2149 -0.0185 179.4866 -178.7292 0.7759 179.544 -60.7467 59.864 60.6028 -179.6879 -59.0772 -61.2715 58.4378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:16,8,7,14,15,12,13,10,11,5,4,6,9,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33OO1NC3C3C3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s1s2s5;s6;s6;s10;s11;s1;s12s13;s14;s3;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.242421 0.000000 4.205477 4.802708 0.000000 2.801904 3.649204 1.404759 0.000000 2.382509 2.409632 2.394591 1.372937 0.000000 5.210960 6.124806 1.431388 2.528415 3.734784 0.000000 2.556754 4.235592 2.478399 1.489962 2.517728 2.973487 0.000000 3.714208 2.828259 2.856888 2.516128 1.500125 4.247527 3.905697 0.000000 1.390830 1.216281 3.773420 2.512297 1.460328 5.027078 3.022427 2.467229 0.000000 6.403241 7.202742 2.433414 3.688672 4.808821 1.409666 4.147658 5.102001 6.152653 0.000000 5.386690 6.595247 2.477909 3.103217 4.346665 1.406460 3.076421 5.057972 5.452010 2.444098 0.000000 7.513698 8.486546 3.712503 4.888981 6.090243 2.420350 5.097040 6.438932 7.395014 1.395015 2.804789 0.000000 6.675848 7.982848 3.742180 4.467722 5.736436 2.418572 4.276959 6.406477 6.828793 2.803632 1.396361 2.420396 0.000000 1.467680 2.627159 5.672448 4.269313 3.728734 6.658145 3.884271 4.891025 2.424797 7.848816 6.749978 8.933090 7.992839 0.000000 7.635843 8.833514 4.226737 5.208574 6.484339 2.796372 5.154256 7.002774 7.690831 2.426694 2.427463 1.399326 1.398151 9.000975 0.000000 2.352532 4.094361 6.244393 4.874506 4.719027 6.972677 4.028730 6.057199 3.656139 8.172024 6.832577 9.091590 7.918836 1.514821 8.982705 0.000000 4.745343 4.889535 1.021737 2.090023 2.582020 2.089061 3.389582 2.475624 4.035028 2.656637 3.276150 4.006688 4.439499 6.184840 4.735280 6.934986 0.000000 3.603847 5.308078 2.625853 2.192092 3.443531 2.589195 1.096381 4.703805 4.096213 3.599785 2.572275 4.350260 3.551460 4.854498 4.333580 4.785904 3.611299 0.000000 2.134505 3.982867 3.267023 2.144278 2.771297 3.896977 1.109840 4.219145 2.855083 4.917594 4.128490 5.899291 5.262724 3.282100 6.049383 3.392218 4.051140 1.769828 0.000000 2.424927 4.279928 3.185654 2.150332 2.905825 3.577137 1.103543 4.306696 3.123332 4.880943 3.283870 5.710194 4.435372 3.590918 5.530456 3.556375 4.094891 1.786263 1.750104 0.000000 4.374096 3.622098 2.852757 2.842496 2.162394 4.066972 4.262590 1.097439 3.230083 4.937301 4.764546 6.188506 6.056184 5.585292 6.672962 6.665594 2.398239 4.968250 4.808327 4.533502 0.000000 4.376188 3.517891 2.912011 2.893822 2.163246 4.276611 4.303243 1.097198 3.183752 4.853270 5.329200 6.233436 6.608942 5.563109 6.998369 6.715680 2.272971 4.955194 4.535761 4.922347 1.789964 0.000000 3.870233 2.335951 3.944985 3.424629 2.161674 5.337159 4.678596 1.105594 2.489160 6.206245 6.079428 7.544112 7.443297 4.783989 8.089587 6.115685 3.572253 5.582304 4.839817 4.958778 1.763306 1.760048 0.000000 6.623315 7.180600 2.652837 3.923244 4.857479 2.174955 4.584050 4.948667 6.222176 1.087690 3.431684 2.156767 3.891299 8.060287 3.411484 8.520300 2.531848 4.160906 5.200345 5.447409 4.888656 4.474730 6.021674 0.000000 4.769714 6.061744 2.725123 2.896149 4.014079 2.172138 2.723143 4.861873 4.935840 3.432304 1.088451 3.892938 2.159239 6.058345 3.412847 6.099380 3.589971 2.492772 3.817236 2.580767 4.561233 5.345243 5.781573 4.334940 0.000000 8.450424 9.348923 4.584646 5.807127 6.960135 3.409151 6.055890 7.204754 8.287123 2.153263 3.895032 1.090252 3.408047 9.869403 2.160077 10.046607 4.731631 5.289598 6.781547 6.734809 6.973260 6.870373 8.303745 2.479016 4.983130 0.000000 7.089418 8.522378 4.626809 5.167919 6.402299 3.406559 4.796318 7.151682 7.371585 3.893898 2.153635 3.408432 1.090280 8.312356 2.159336 8.090453 5.374216 4.094432 5.776225 4.727373 6.761169 7.467773 8.138727 4.981568 2.480486 4.308149 0.000000 2.092071 2.502278 6.110500 4.737458 4.007902 7.144033 4.549831 4.968180 2.638849 8.397662 7.178891 9.497179 8.448748 1.104193 9.524778 2.202500 6.549892 5.575332 4.142955 4.108884 5.553053 5.772728 4.684714 8.628629 6.396734 10.465005 8.719785 0.000000 2.083659 2.647431 6.069282 4.703973 4.049323 7.143822 4.431976 5.079652 2.709186 8.224284 7.411287 9.371643 8.672058 1.103272 9.574998 2.202369 6.480642 5.370723 3.652347 4.372229 5.925038 5.591268 4.874130 8.303487 6.828170 10.243230 9.081677 1.803977 0.000000 8.639118 9.900110 5.314449 6.278208 7.563055 3.884158 6.137817 8.082613 8.749007 3.410598 3.411758 2.160236 2.159758 9.974639 1.087790 9.867217 5.803268 5.261822 7.009142 6.459019 7.723620 8.071287 9.167905 4.307112 4.309030 2.487135 2.487328 10.505647 10.568507 0.000000 3.335562 4.768230 7.332359 5.954672 5.716216 8.067906 5.120693 6.989711 4.540464 9.263104 7.899959 10.170584 8.956456 2.165920 10.036038 1.096503 8.002046 5.847549 4.448591 4.626081 7.617244 7.655096 6.937480 9.602280 7.141567 11.121606 9.076872 2.576518 2.584248 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13236 0.85930 0.94733 0.88777 1.08899 1.12527 1.22612 0.29732 0.30457 0.43146 1.13241 0.85927 0.96775 0.83821 1.14894 1.18962 1.08262 0.27663 0.38564 0.37752 1.15909 0.83118 0.81448 0.76633 0.95329 0.99880 1.17199 0.12608 0.21716 0.46975 1.17445 0.81396 0.76802 0.31774 0.84268 0.88557 0.81521 -0.03357 -0.02277 0.07397 1.17419 0.81403 0.73354 0.42929 0.88292 0.89093 0.87642 0.02287 0.03821 0.14537 1.17438 0.81410 0.76525 0.31323 0.83856 0.90989 0.82855 -0.05975 -0.12444 0.09719 1.17414 0.81421 0.72494 0.71902 0.95810 0.88509 0.91002 0.19819 0.17173 0.22513 1.17415 0.81429 0.71967 0.72999 0.95196 0.88871 0.90745 0.29611 0.16883 0.19497 1.17451 0.81376 0.80093 0.21015 0.93933 0.78801 0.76931 0.08403 0.09416 0.15701 1.17433 0.81408 0.75019 0.53848 0.90970 0.92630 0.80276 0.09184 0.22519 0.22050 1.17433 0.81406 0.75359 0.51163 0.92869 0.90283 0.80775 0.11771 0.10494 0.23450 1.17439 0.81413 0.75750 0.50483 0.91779 0.91203 0.78928 0.09618 0.01237 0.22016 1.17439 0.81411 0.75604 0.51717 0.90367 0.92811 0.78826 -0.02308 0.16442 0.20050 1.17442 0.81422 0.75136 0.58370 0.71602 0.90472 0.96542 0.05326 0.07838 0.17648 1.17437 0.81417 0.75393 0.51963 0.92292 0.90620 0.79752 0.13632 0.03273 0.19852 1.17420 0.81433 0.72713 0.67622 0.92896 0.87971 0.92191 0.21911 0.13878 0.20597 0.49469 0.18243 0.51363 0.24011 0.49943 0.23842 0.50561 0.25705 0.51194 0.26137 0.51378 0.27282 0.50276 0.21092 0.51815 0.23364 0.51791 0.21971 0.51853 0.25042 0.51841 0.24950 0.51302 0.26117 0.51492 0.26414 0.51894 0.24635 0.51175 0.27421 0.51207 0.26522 0.51149 0.26407 3.0540 -1.3964 -1.0933 3.5316 -96.0362 -89.4485 -97.5805 11.4416 3.8276 -2.3499 -1.6811 4.9066 -3.2254 11.4416 3.8276 -2.3499 101.0213 -30.4418 27.5470 42.3653 -64.8608 -36.7732 8.6240 -9.3428 10.1575 -0.0559 -5247.2986 -1085.4833 -411.5658 244.0148 105.6965 72.6374 -179.4366 103.0438 -163.0891 -1092.3722 -1011.6060 -257.3111 -108.1709 42.1594 35.2069 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 0 202.1445999999999 AuxInfo=1/0/N:16,8,7,14,15,12,13,10,11,5,4,6,9,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33OO1NC3C3C3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s1s2s5;s6;s6;s10;s11;s1;s12s13;s14;s3;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326022 0.000000 4.306132 4.803601 0.000000 2.908004 3.709716 1.403958 0.000000 2.441556 2.420102 2.386610 1.397694 0.000000 5.395465 6.168185 1.421555 2.561698 3.750890 0.000000 2.766244 4.420976 2.489802 1.516525 2.598326 3.042916 0.000000 3.797596 2.825653 2.792970 2.530597 1.524892 4.159002 3.974632 0.000000 1.414803 1.266778 3.787402 2.555326 1.470079 5.088728 3.155700 2.513463 0.000000 6.627626 7.202424 2.439292 3.750298 4.804373 1.422980 4.299872 4.915400 6.206092 0.000000 5.627772 6.761090 2.497093 3.163637 4.445362 1.421981 3.115904 5.097574 5.601526 2.450958 0.000000 7.805114 8.539463 3.738049 4.981086 6.124155 2.459177 5.288637 6.279925 7.499529 1.409729 2.827120 0.000000 6.975589 8.172052 3.773742 4.554092 5.847094 2.454176 4.376168 6.425416 7.007962 2.818295 1.411021 2.439356 0.000000 1.490986 2.693356 5.791558 4.396912 3.787650 6.881742 4.146719 4.961021 2.450220 8.114349 7.051049 9.284950 8.371478 0.000000 7.964649 8.976968 4.268749 5.316430 6.573748 2.848916 5.327642 6.941493 7.855881 2.451859 2.457249 1.414932 1.414128 9.407345 0.000000 2.421935 4.192308 6.495727 5.104899 4.858950 7.373687 4.394488 6.204058 3.731227 8.646269 7.310548 9.682483 8.509757 1.526645 9.628933 0.000000 4.769133 4.779415 1.022766 2.059247 2.503698 2.069195 3.384489 2.318366 3.966890 2.600600 3.316886 3.978927 4.478432 6.208569 4.754059 7.090108 0.000000 3.823099 5.445461 2.575944 2.170285 3.462382 2.637085 1.101322 4.677739 4.190980 3.744914 2.608217 4.560984 3.676192 5.157191 4.538658 5.252154 3.540538 0.000000 2.243184 4.118034 3.299693 2.149419 2.799800 4.001903 1.098920 4.266667 2.914631 5.147356 4.177283 6.175793 5.387610 3.465637 6.284138 3.635002 4.056976 1.799397 0.000000 2.797291 4.642951 3.146027 2.184211 3.073282 3.546811 1.104818 4.460978 3.410224 4.916687 3.216366 5.774735 4.418125 4.039255 5.577589 4.111508 4.062504 1.793908 1.756994 0.000000 4.465155 3.629146 2.775294 2.852718 2.194580 3.946432 4.321303 1.108221 3.283490 4.681186 4.796499 5.955800 6.052193 5.665470 6.558876 6.846041 2.245083 4.948337 4.840777 4.651205 0.000000 4.480041 3.538278 2.838508 2.908592 2.204966 4.140661 4.349046 1.111559 3.249395 4.607094 5.303926 6.001955 6.550913 5.657580 6.858625 6.870219 2.110424 4.867643 4.596142 5.039339 1.797017 0.000000 3.911459 2.285798 3.875342 3.425100 2.152595 5.249525 4.749166 1.100620 2.503850 6.009976 6.132580 7.374952 7.477879 4.803142 8.031446 6.196291 3.410215 5.564582 4.874932 5.150772 1.788651 1.775901 0.000000 6.806841 7.097194 2.649671 3.968218 4.801706 2.182622 4.740576 4.672333 6.218832 1.097019 3.444690 2.177060 3.915211 8.272154 3.444901 8.937027 2.429953 4.295219 5.451988 5.499176 4.533564 4.135839 5.723521 0.000000 4.987758 6.293208 2.752342 2.946288 4.156009 2.185429 2.672053 5.005944 5.118125 3.444968 1.093240 3.919423 2.172652 6.338863 3.443170 6.520595 3.664254 2.431315 3.746680 2.427257 4.727969 5.422101 5.948628 4.352855 0.000000 8.746274 9.362956 4.607194 5.899206 6.972031 3.447383 6.270953 6.989577 8.372593 2.169447 3.922764 1.095676 3.435693 10.226855 2.181092 10.659858 4.684114 5.524696 7.101695 6.822536 6.671364 6.578947 8.067149 2.497738 5.014952 0.000000 7.397154 8.760823 4.659662 5.251226 6.535867 3.441834 4.865739 7.220200 7.578301 3.914026 2.167528 3.435049 1.095808 8.714135 2.179169 8.702636 5.427762 4.196520 5.855524 4.686212 6.820620 7.453505 8.232919 5.010973 2.488705 4.345901 0.000000 2.119906 2.625910 6.205203 4.851825 4.078391 7.326597 4.786515 5.062764 2.702297 8.596423 7.456301 9.774820 8.791517 1.105180 9.871221 2.199723 6.555075 5.853200 4.289401 4.529817 5.646824 5.895743 4.749246 8.766196 6.680868 10.735618 9.098482 0.000000 2.122207 2.627391 6.185801 4.835740 4.085150 7.362455 4.718387 5.101104 2.700613 8.490309 7.701991 9.723419 9.041229 1.105234 9.977473 2.200366 6.486026 5.679495 3.912803 4.827225 5.952766 5.649990 4.821897 8.517385 7.095228 10.602780 9.471668 1.785806 0.000000 8.996266 10.062255 5.363497 6.396780 7.663629 3.943801 6.327759 8.023590 8.932703 3.444621 3.449052 2.183787 2.183575 10.421640 1.094887 10.571087 5.827887 5.490874 7.267466 6.521973 7.608716 7.928118 9.111939 4.349908 4.346030 2.518432 2.516502 10.888680 11.012653 0.000000 3.394726 4.819513 7.573887 6.176371 5.829559 8.475655 5.499426 7.096805 4.587955 9.746006 8.403260 10.787727 9.590996 2.167302 10.725020 1.105528 8.133307 6.344564 4.717169 5.195414 7.758805 7.772724 6.968714 10.017019 7.591177 11.762939 9.749057 2.545201 2.550201 11.658311 0.000000 2.682750 4.630433 6.377946 5.035246 4.980243 7.176498 4.143918 6.393158 4.018870 8.372317 7.146668 9.370593 8.289604 2.181587 9.339522 1.104007 7.017195 4.847159 3.228623 4.039244 7.103815 6.914542 6.504305 8.648769 6.451259 10.311007 8.511506 3.115602 2.550134 10.259097 1.790614 0.000000 2.673722 4.625848 6.386543 5.040686 4.966360 7.128710 4.210572 6.355039 4.013674 8.469467 6.869189 9.413080 8.004536 2.180136 9.214445 1.103900 7.071585 5.039173 3.667107 3.666043 6.840765 7.109741 6.444494 8.884292 5.979962 10.437052 8.081950 2.551610 3.114951 10.114403 1.790886 1.790820 0.000000 1.1377599 0.2224151 0.1921266 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= 189 190 191 191 191 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7551 LenP2D= 24567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.52D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.487000888698 -709.501524388922 -0.014523500224 -709.695370743575 -0.193846354653 -709.126503125685 0.568867617890 -709.795965160248 -0.669462034563 -709.841520685320 -0.045555525072 -709.843616303494 -0.002095618174 -709.843752912828 -0.000136609334 -709.843773457097 -0.000020544269 -709.843777120755 -0.000003663658 -709.843741299631 0.000035821124 -709.843741322966 -0.000000023334 -709.843741465149 -0.000000142183 -709.843741510988 -0.000000045839 -709.843741534219 -0.000000023231 -709.843741534507 -0.000000000289 -709.843741534553 -0.000000000045 -709.843741534559 -0.000000000006 -709.843741535 18 7.070080379948e+02 -3.769362244143e+03 1.295058126428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20155440e+00 -5.49390748e-01 -4.30136491e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003999730 -0.013612795 -0.006029518 -0.050467627 0.044795874 0.030104521 -0.000053645 -0.006736264 -0.001048130 0.013050691 0.001896645 -0.000309832 -0.014762487 0.009695795 0.008537756 -0.013698072 0.014842650 0.001573511 -0.002532476 -0.016013750 -0.017051335 -0.002264771 0.007779673 0.006908377 0.042526608 -0.030406382 -0.022693804 -0.001210083 0.001836756 0.001007263 -0.004447724 -0.002858638 0.002557538 0.009914880 0.005666585 -0.003894613 0.000076100 -0.010585869 0.002500477 0.001488340 0.000435989 0.000961123 0.010145793 -0.005017914 -0.002093483 -0.003793451 -0.005814810 -0.002728484 -0.002310145 0.000283665 -0.000202267 0.006374110 0.002401276 0.002126300 0.004632103 0.000289266 0.005206780 0.000535470 -0.000621658 -0.001080277 0.006668559 0.000340806 0.004188103 0.005124294 0.007161844 -0.002522562 0.000603494 -0.002934364 -0.003146146 -0.002273129 0.004926592 -0.001672460 -0.002894197 -0.000629561 0.001863445 0.002935812 0.001760653 -0.001676795 0.000351261 -0.003447797 0.001373525 -0.004007815 -0.000405337 -0.001514291 -0.005168609 -0.001162667 0.000352444 0.004430925 -0.002374773 -0.000687985 -0.005644960 -0.001964561 -0.000800327 0.001253301 0.001925764 -0.004249536 0.001417719 -0.001452693 0.004140681 0.050467627 0.010834952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -709.856597660089 -709.856699485233 -0.000101825145 -709.856698454233 0.000001031001 -709.856761138589 -0.000062684356 -709.856761121720 0.000000016868 -709.856761290630 -0.000000168910 -709.856761419481 -0.000000128851 -709.856761428742 -0.000000009261 -709.856761429571 -0.000000000829 -709.856761429663 -0.000000000093 -709.856761429664 -0.000000000001 -709.856761430 11 7.062519031880e+02 -3.732756647412e+03 1.277148269190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.783079 -18.730287 -14.040095 -10.004250 -9.963770 -9.960896 -9.943313 -9.916263 -9.915552 -9.915523 -9.913769 -9.910395 -9.906380 -9.891838 -9.889342 -9.887537 -0.979328 -0.899490 -0.883325 -0.781718 -0.732156 -0.691262 -0.686599 -0.672716 -0.666731 -0.598454 -0.586501 -0.563046 -0.550368 -0.523223 -0.498378 -0.482567 -0.463212 -0.440331 -0.421764 -0.414227 -0.401805 -0.395632 -0.387846 -0.382290 -0.379601 -0.363041 -0.355685 -0.352677 -0.345202 -0.344476 -0.340261 -0.326493 -0.321690 -0.319738 -0.312819 -0.306258 -0.292869 -0.279155 -0.235535 -0.234991 -0.230741 -0.205145 -0.175367 -0.066283 -0.047105 -0.027040 0.045942 0.057246 0.067325 0.081735 0.091446 0.093647 0.106629 0.115322 0.121849 0.125171 0.130630 0.131631 0.144315 0.147392 0.152688 0.159755 0.167065 0.170203 0.176363 0.181506 0.187839 0.197449 0.197919 0.208636 0.215378 0.220959 0.227862 0.235397 0.242564 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13241 0.85928 0.94925 0.90404 1.06173 1.11494 1.23608 0.28272 0.31576 0.44594 1.13251 0.85919 0.97135 0.86241 1.16339 1.15673 1.05911 0.32276 0.37766 0.38709 1.15909 0.83117 0.81665 0.76401 0.95851 1.00234 1.16456 0.11244 0.21855 0.46544 1.17449 0.81400 0.76684 0.35297 0.83463 0.88201 0.80236 -0.03091 -0.02558 0.09075 1.17425 0.81406 0.73364 0.45943 0.87254 0.87928 0.86717 0.00306 0.01699 0.16778 1.17439 0.81414 0.76536 0.31255 0.83485 0.92108 0.81404 -0.06771 -0.15180 0.14753 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0.26250 0.51543 0.25302 0.50777 0.28079 0.50933 0.26795 0.50914 0.26625 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 33 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.302129 -0.292205 -0.492749 0.338448 0.011803 0.435562 -0.774791 -0.842628 0.174577 -0.443508 -0.334895 -0.196886 -0.220527 -0.213740 -0.256240 -0.678999 0.329975 0.240194 0.271464 0.234579 0.226765 0.207667 0.294064 0.234524 0.253909 0.228058 0.227426 0.225618 0.224341 0.231550 0.211440 0.222718 0.224614 0.00000 1.12880539e+00 -6.05078963e-01 -4.32015409e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8691 -1.5380 -1.0981 3.4356 -93.5518 -89.9565 -99.1720 12.4533 4.3256 -2.1701 0.6750 4.2702 -4.9452 12.4533 4.3256 -2.1701 83.4862 -31.5682 28.4228 44.6807 -66.3981 -30.6057 2.8978 -9.8480 9.2290 1.0712 -5499.0397 -1080.8520 -353.8297 232.3135 94.2075 27.6634 -171.1670 72.6425 -151.0125 -1170.8102 -1106.8208 -251.2961 -106.7663 29.5828 16.6940 0 -709.8567614 6.731E-9 4.717E-5 0.50185,3.1748056,-3.6766556,9.2587608,3.2159448,-1.6134396 C01 [X(C13H17N1O2)] 1.1288054 -0.605079 -0.4320154 @ -0.000164988 -0.000006625 0.000007129 -0.000116958 0.000060593 0.000033065 -0.000051721 -0.000059850 0.000056288 0.000126569 0.000020138 -0.000019150 -0.000170685 0.000094402 -0.000014581 0.000041714 0.000069634 -0.000036912 -0.000004038 -0.000058796 -0.000022746 0.000013679 -0.000002445 -0.000033464 0.000237291 -0.000084058 -0.000026614 -0.000038530 0.000011548 0.000014789 0.000024780 -0.000058794 0.000001002 0.000020251 -0.000042495 -0.000010374 -0.000035925 -0.000007025 0.000027024 0.000115845 -0.000013336 -0.000027731 0.000010213 0.000040908 -0.000005757 0.000030514 -0.000004162 0.000001253 0.000004940 -0.000002540 -0.000006766 -0.000013489 -0.000000026 -0.000001221 0.000011435 0.000006951 0.000002372 0.000001014 0.000016862 0.000000565 -0.000022358 0.000021619 0.000021812 -0.000003178 -0.000027614 -0.000007814 0.000011448 -0.000006041 0.000013457 0.000001656 -0.000008738 -0.000003206 -0.000004907 0.000015741 0.000010664 -0.000000374 -0.000001317 0.000008615 0.000006761 0.000003982 -0.000002837 0.000000762 0.000014414 0.000011915 -0.000010025 0.000019379 0.000007481 -0.000002901 -0.000002001 0.000006364 -0.000001921 -0.000000085 -0.000003584 -0.000003124 -0.000004349 0.000007722 -0.000013751 -0.000005875 -0.000008760 202.1445999999999 AuxInfo=1/0/N:16,8,7,14,15,12,13,10,11,5,4,6,9,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33OO1NC3C3C3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s1s2s5;s6;s6;s10;s11;s1;s12s13;s14;s3;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000282836 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,8,7,14,15,12,13,10,11,5,4,6,9,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33OO1NC3C3C3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s1s2s5;s6;s6;s10;s11;s1;s12s13;s14;s3;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10729.inp" -scrdir="/scratch/" chk=000282836-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 000282836 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000258 0.000063 0.034367 0.011865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.450243e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1039.4997310771 194 452 194 59 59 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 33 33 33 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 0 202.1445999999999 AuxInfo=1/0/N:16,8,7,14,15,12,13,10,11,5,4,6,9,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33OO1NC3C3C3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s1s2s5;s6;s6;s10;s11;s1;s12s13;s14;s3;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326023 0.000000 4.306131 4.803600 0.000000 2.908003 3.709716 1.403958 0.000000 2.441557 2.420102 2.386609 1.397694 0.000000 5.395464 6.168184 1.421555 2.561698 3.750889 0.000000 2.766244 4.420976 2.489802 1.516524 2.598326 3.042916 0.000000 3.797596 2.825653 2.792969 2.530598 1.524891 4.159001 3.974632 0.000000 1.414802 1.266779 3.787402 2.555326 1.470079 5.088728 3.155700 2.513462 0.000000 6.627626 7.202424 2.439292 3.750298 4.804373 1.422980 4.299872 4.915401 6.206092 0.000000 5.627772 6.761090 2.497094 3.163637 4.445362 1.421981 3.115904 5.097574 5.601526 2.450958 0.000000 7.805114 8.539462 3.738050 4.981086 6.124154 2.459177 5.288636 6.279925 7.499529 1.409728 2.827120 0.000000 6.975589 8.172052 3.773743 4.554092 5.847094 2.454176 4.376168 6.425416 7.007962 2.818295 1.411021 2.439355 0.000000 1.490986 2.693356 5.791558 4.396912 3.787651 6.881742 4.146719 4.961021 2.450220 8.114349 7.051049 9.284950 8.371479 0.000000 7.964649 8.976968 4.268750 5.316429 6.573748 2.848916 5.327641 6.941493 7.855881 2.451859 2.457248 1.414932 1.414127 9.407344 0.000000 2.421935 4.192308 6.495726 5.104899 4.858950 7.373687 4.394488 6.204058 3.731227 8.646270 7.310548 9.682483 8.509757 1.526645 9.628932 0.000000 4.769133 4.779415 1.022766 2.059248 2.503697 2.069194 3.384489 2.318366 3.966890 2.600600 3.316886 3.978926 4.478433 6.208569 4.754059 7.090109 0.000000 3.823099 5.445461 2.575945 2.170284 3.462382 2.637085 1.101322 4.677739 4.190980 3.744914 2.608217 4.560984 3.676192 5.157191 4.538657 5.252155 3.540538 0.000000 2.243184 4.118034 3.299693 2.149419 2.799801 4.001903 1.098921 4.266667 2.914631 5.147357 4.177283 6.175793 5.387611 3.465637 6.284138 3.635002 4.056977 1.799397 0.000000 2.797292 4.642952 3.146028 2.184211 3.073283 3.546811 1.104819 4.460978 3.410224 4.916687 3.216366 5.774734 4.418125 4.039256 5.577588 4.111508 4.062505 1.793908 1.756994 0.000000 4.465155 3.629146 2.775293 2.852718 2.194580 3.946431 4.321303 1.108221 3.283490 4.681186 4.796499 5.955799 6.052192 5.665470 6.558875 6.846041 2.245083 4.948337 4.840777 4.651205 0.000000 4.480040 3.538277 2.838507 2.908592 2.204965 4.140660 4.349046 1.111559 3.249394 4.607094 5.303925 6.001954 6.550913 5.657579 6.858625 6.870218 2.110424 4.867643 4.596143 5.039339 1.797017 0.000000 3.911459 2.285798 3.875342 3.425100 2.152595 5.249525 4.749166 1.100620 2.503851 6.009977 6.132580 7.374952 7.477880 4.803142 8.031445 6.196292 3.410215 5.564582 4.874933 5.150773 1.788651 1.775900 0.000000 6.806840 7.097194 2.649671 3.968218 4.801705 2.182621 4.740576 4.672333 6.218832 1.097019 3.444690 2.177059 3.915211 8.272154 3.444901 8.937027 2.429953 4.295218 5.451987 5.499176 4.533564 4.135839 5.723521 0.000000 4.987757 6.293208 2.752342 2.946288 4.156009 2.185430 2.672053 5.005944 5.118125 3.444968 1.093241 3.919423 2.172652 6.338863 3.443170 6.520595 3.664254 2.431315 3.746679 2.427256 4.727969 5.422101 5.948628 4.352855 0.000000 8.746274 9.362956 4.607195 5.899206 6.972031 3.447384 6.270953 6.989578 8.372594 2.169447 3.922764 1.095676 3.435692 10.226855 2.181092 10.659858 4.684114 5.524696 7.101695 6.822536 6.671363 6.578948 8.067149 2.497738 5.014952 0.000000 7.397154 8.760823 4.659662 5.251226 6.535867 3.441835 4.865740 7.220200 7.578300 3.914025 2.167528 3.435049 1.095808 8.714136 2.179168 8.702636 5.427762 4.196520 5.855524 4.686212 6.820620 7.453505 8.232919 5.010972 2.488706 4.345900 0.000000 2.119906 2.625910 6.205203 4.851825 4.078391 7.326596 4.786515 5.062763 2.702297 8.596423 7.456301 9.774820 8.791518 1.105179 9.871220 2.199723 6.555075 5.853200 4.289401 4.529818 5.646824 5.895742 4.749246 8.766196 6.680867 10.735618 9.098482 0.000000 2.122207 2.627391 6.185801 4.835740 4.085151 7.362455 4.718387 5.101104 2.700613 8.490309 7.701991 9.723418 9.041229 1.105235 9.977472 2.200366 6.486026 5.679495 3.912803 4.827226 5.952766 5.649989 4.821897 8.517384 7.095228 10.602780 9.471668 1.785806 0.000000 8.996265 10.062254 5.363497 6.396779 7.663628 3.943801 6.327759 8.023590 8.932703 3.444620 3.449052 2.183787 2.183574 10.421640 1.094887 10.571087 5.827887 5.490874 7.267465 6.521972 7.608716 7.928118 9.111939 4.349908 4.346030 2.518432 2.516501 10.888680 11.012653 0.000000 3.394726 4.819514 7.573887 6.176371 5.829560 8.475655 5.499426 7.096805 4.587955 9.746006 8.403261 10.787727 9.590997 2.167303 10.725020 1.105528 8.133308 6.344564 4.717169 5.195415 7.758806 7.772724 6.968715 10.017019 7.591177 11.762939 9.749058 2.545201 2.550202 11.658311 0.000000 2.682750 4.630434 6.377946 5.035246 4.980244 7.176498 4.143918 6.393158 4.018870 8.372317 7.146668 9.370593 8.289604 2.181587 9.339522 1.104007 7.017195 4.847159 3.228623 4.039245 7.103816 6.914542 6.504306 8.648769 6.451259 10.311007 8.511506 3.115601 2.550134 10.259097 1.790614 0.000000 2.673723 4.625849 6.386543 5.040686 4.966361 7.128710 4.210573 6.355039 4.013674 8.469468 6.869190 9.413080 8.004537 2.180136 9.214445 1.103900 7.071586 5.039173 3.667107 3.666043 6.840766 7.109741 6.444495 8.884292 5.979962 10.437053 8.081950 2.551610 3.114952 10.114403 1.790885 1.790820 0.000000 C13H17NO2 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 0 202.1445999999999 AuxInfo=1/0/N:16,8,7,14,15,12,13,10,11,5,4,6,9,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33OO1NC3C3C3CCC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s1s2s5;s6;s6;s10;s11;s1;s12s13;s14;s3;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1377599 0.2224151 0.1921266 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= 8515 NPrTT= 43165 LenC2= 7551 LenP2D= 24567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.52D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.508277342611 -709.615534215604 -0.107256872993 -709.636692963291 -0.021158747687 -709.244737859725 0.391955103566 -709.831797369406 -0.587059509681 -709.853282694125 -0.021485324720 -709.856537086213 -0.003254392088 -709.856757692289 -0.000220606075 -709.856783565559 -0.000025873270 -709.856787696693 -0.000004131134 -709.856796317415 -0.000008620722 -709.856796533449 -0.000000216034 -709.856796608133 -0.000000074685 -709.856796699239 -0.000000091105 -709.856796731502 -0.000000032263 -709.856796732435 -0.000000000933 -709.856796732440 -0.000000000005 -709.856796732476 -0.000000000037 -709.856796732 18 7.062515666573e+02 -3.732755848078e+03 1.277147753611e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 402653184 MDV= 223620939 LenX= 223620939 LenY= 223582862 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615151. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.97D-15 1.00D-09 XBig12= 8.04D+02 2.49D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 1.88D+02 2.75D+00. 99 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 4.66D-01 8.49D-02. 99 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 1.94D-04 1.21D-03. 57 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 2.26D-08 1.11D-05. 7 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 1.60D-12 9.10D-08. 2 vectors produced by pass 6 Test12= 7.97D-15 1.00D-09 XBig12= 5.87D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 462 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.134 -20.750 154.120 -7.754 -11.815 94.163 516.401 -78.740 290.535 -26.926 -35.555 161.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1742.900S 2018-03-26T11:15:24.000+02:00 -18.78309 -18.73029 -14.04010 -10.00427 -9.96378 -9.96091 -9.94331 -9.91627 -9.91556 -9.91554 -9.91378 -9.91040 -9.90640 -9.89184 -9.88934 -9.88754 -0.97933 -0.89949 -0.88333 -0.78173 -0.73216 -0.69126 -0.68660 -0.67272 -0.66673 -0.59846 -0.58650 -0.56305 -0.55037 -0.52323 -0.49838 -0.48257 -0.46322 -0.44034 -0.42176 -0.41423 -0.40181 -0.39564 -0.38785 -0.38229 -0.37960 -0.36304 -0.35568 -0.35268 -0.34520 -0.34448 -0.34027 -0.32650 -0.32169 -0.31974 -0.31282 -0.30626 -0.29288 -0.27916 -0.23554 -0.23499 -0.23074 -0.20515 -0.17538 -0.06629 -0.04711 -0.02705 0.04594 0.05724 0.06732 0.08172 0.09144 0.09364 0.10662 0.11532 0.12185 0.12517 0.13063 0.13162 0.14431 0.14738 0.15269 0.15975 0.16707 0.17019 0.17636 0.18150 0.18783 0.19745 0.19792 0.20862 0.21536 0.22094 0.22783 0.23538 0.24254 0.25191 0.25746 0.26170 0.27543 0.27929 0.28607 0.29210 0.29647 0.30072 0.31000 0.31872 0.32179 0.33319 0.34242 0.34818 0.35710 0.36041 0.37174 0.37704 0.37814 0.38037 0.39230 0.39592 0.40158 0.40806 0.41542 0.42829 0.43154 0.45248 0.46349 0.46925 0.48071 0.49029 0.50825 0.52223 0.52644 0.53781 0.54749 0.56224 0.58586 0.60014 0.61217 0.61658 0.64369 0.65812 0.69089 0.72732 0.74199 0.74965 0.81087 0.83277 0.84724 0.86051 0.86963 0.88506 0.89787 0.90570 0.91270 0.94583 0.96261 0.96929 0.98243 0.99099 1.01926 1.02436 1.03471 1.06412 1.06944 1.08258 1.09685 1.09844 1.12047 1.12996 1.14486 1.16449 1.18286 1.22802 1.24156 1.26978 1.28165 1.30829 1.35498 1.37806 1.46415 1.49457 1.69496 1.76735 22.28587 22.36090 22.50350 22.52824 22.54663 22.59367 22.62008 22.62368 22.63457 22.64653 22.66093 22.74393 22.76196 31.52076 41.53461 41.58197 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 33 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.302119 -0.292147 -0.492820 0.338621 0.011642 0.435542 -0.774802 -0.842644 0.174472 -0.443462 -0.334931 -0.196928 -0.220466 -0.213721 -0.256234 -0.679005 0.329988 0.240167 0.271507 0.234591 0.226771 0.207683 0.294073 0.234515 0.253935 0.228088 0.227402 0.225615 0.224337 0.231555 0.211442 0.222713 0.224620 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 O O N C C C C C C C C C C C C C -0.302119 -0.292147 -0.162833 0.338621 0.011642 0.435542 -0.028537 -0.114117 0.174472 -0.208946 -0.080996 0.031160 0.006936 0.236231 -0.024679 -0.020230 0.00000 1.13741679e+00 -7.07342271e-01 -1.82903695e-01 2.86134084e+02 -2.07504709e+01 1.54120065e+02 -7.75393172e+00 -1.18150238e+01 9.41634343e+01 -9.2140 -4.5016 -1.3700 -0.0007 -0.0002 0.0005 27.8433 38.4509 48.6573 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 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|A|A|A 27.6863 38.4143 48.6482 62.8980 90.4141 107.5332 127.6072 153.2900 183.7608 208.4608 224.2161 245.9034 255.4595 286.5393 320.9250 328.1527 374.0929 380.6066 411.4196 412.6343 488.5117 524.3005 551.0619 560.2924 614.1727 630.6242 672.6485 695.3805 710.4539 752.2388 779.7584 798.1839 815.6544 832.8323 844.8332 900.5339 923.4296 965.8893 984.5083 986.5662 998.4501 1025.2512 1029.0584 1037.9433 1042.5462 1064.4511 1084.9810 1107.3058 1114.2468 1135.0643 1171.9222 1187.0977 1217.1532 1244.0684 1291.6997 1322.1866 1345.9756 1364.7017 1379.6518 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