Gaussian 09 GINC-KIMIK2032 CBGUSER 000240584 EM64L-G09RevD.01 25-Jan-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 168.10849999999994 0 1 AuxInfo=1/0/N:9,10,11,12,6,7,8,13,5,4,3,1,2/E:(1,2,3,4)(5,6)/CRV:7.3,8.3,12.1,13.1/rA:29O1O1NNCCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s6;s7;s7;s2s3s4;s6;s7;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14940.inp" -scrdir="/scratch/" chk=000240584.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240584 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 8 13 5 13 16 8 13 29 6 7 8 9 10 14 11 12 15 17 18 19 20 21 22 23 24 25 26 27 28 1.2036 1.2078 1.4967 1.408 1.0103 1.4229 1.4402 1.0152 1.5618 1.5584 1.5612 1.5304 1.5315 1.1205 1.5308 1.531 1.1236 1.1017 1.0963 1.0951 1.0966 1.0965 1.097 1.0953 1.0979 1.0966 1.0956 1.0975 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 13 8 8 13 3 3 3 6 6 7 5 5 5 9 9 10 5 5 5 11 11 12 1 1 4 6 6 6 17 17 18 6 6 6 20 20 21 7 7 7 23 23 24 7 7 7 26 26 27 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 13 29 29 6 7 8 7 8 8 9 10 14 10 14 14 11 12 15 12 15 15 4 5 5 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 4 4 112.5499 120.7966 122.7103 112.2307 124.9711 122.775 109.5642 111.895 102.0486 113.0658 110.0183 109.6937 111.0364 111.5577 106.9062 110.1057 108.8368 108.2709 111.5613 111.7584 106.5856 110.4925 108.4551 107.7834 123.7285 129.7884 106.4825 111.6897 111.0776 112.4117 106.7967 107.3871 107.1817 112.2019 110.8843 112.0534 106.8353 107.5656 107.0042 112.4047 110.6372 112.0994 106.6001 107.8157 106.9753 112.627 110.8466 112.0899 106.787 107.6251 106.5233 127.7525 125.8266 106.3949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 13 13 13 16 16 16 5 5 16 16 13 13 29 29 8 8 29 29 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 6 6 7 7 5 5 5 10 10 10 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 12 12 12 15 15 15 5 5 5 11 11 11 15 15 15 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 13 13 13 13 8 8 8 8 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 7 8 6 7 8 2 4 2 4 1 5 1 5 2 3 2 3 9 10 14 9 10 14 9 10 14 11 12 15 11 12 15 11 12 15 1 4 1 4 1 4 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 121.8716 -111.9045 5.2989 -79.8991 46.3248 163.5283 176.2283 -5.5566 18.4778 -163.3072 179.6071 -0.1491 -2.1075 178.1363 -178.2979 3.4428 3.3732 -174.8862 -179.8695 -56.6434 61.5465 54.5762 177.8022 -64.0079 -68.4463 54.7797 172.9696 -63.0473 61.2173 178.7336 61.2435 -174.4919 -56.9756 -175.5542 -51.2896 66.2267 177.3127 -2.9511 61.0691 -119.1947 -63.9109 115.8253 55.2412 174.358 -65.5493 -68.8151 50.3017 170.3944 172.6544 -68.2288 51.8639 -66.177 174.4475 54.9567 57.5769 -61.7986 178.7106 176.4543 57.0788 -62.412 69.5627 -171.3939 -52.0769 -55.4104 63.633 -177.05 -173.3444 -54.301 65.016 -58.944 -178.5173 62.6024 65.9169 -53.6563 -172.5367 -175.7381 64.6886 -54.1917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5885 LenP2D= 20531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.03D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00337 0.00353 0.00359 0.00387 0.00488 0.00653 0.00917 0.01092 0.01271 0.01355 0.03305 0.03412 0.03802 0.04200 0.04796 0.04996 0.05078 0.05133 0.05280 0.05370 0.05405 0.05414 0.05631 0.05645 0.05646 0.05718 0.06819 0.09136 0.12188 0.14591 0.15376 0.15877 0.15996 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16020 0.16043 0.16083 0.16155 0.17086 0.17313 0.17864 0.17970 0.19969 0.23068 0.24920 0.25677 0.26460 0.26882 0.28666 0.29257 0.29318 0.29632 0.30276 0.30724 0.31391 0.31748 0.33559 0.33903 0.33962 0.34009 0.34035 0.34060 0.34085 0.34128 0.34142 0.34256 0.34341 0.34874 0.36821 0.38757 0.41623 0.45162 0.46523 0.77281 1.01282 RFO step: Lambda=-3.27496228D-08. 1 2 0.00032294 0.00000010 0.00000014 0.00000010 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.37355 2.37039 2.80280 2.61783 1.92366 2.63894 2.70925 1.92827 2.98566 2.97405 2.94220 2.92466 2.92658 2.09894 2.92430 2.92387 2.09100 2.08617 2.08872 2.08653 2.08933 2.08787 2.08706 2.09274 2.08790 2.08660 2.08933 2.08821 2.08741 1.99915 2.16619 2.11717 1.97699 2.17703 2.12911 1.92513 1.94765 1.75796 1.98293 1.92712 1.91020 1.97287 1.95019 1.84272 1.92386 1.89323 1.87583 1.95330 1.95437 1.84669 1.92467 1.90203 1.87904 2.20613 2.21685 1.86019 1.93229 1.91015 1.96494 1.88920 1.88926 1.87568 1.93903 1.91679 1.95568 1.87585 1.89375 1.88005 1.94153 1.91563 1.96930 1.86659 1.89090 1.87590 1.94468 1.91688 1.95243 1.88087 1.89183 1.87438 2.25545 2.19739 1.83034 2.02127 -2.04042 -0.01473 -1.08124 1.14025 -3.11724 -3.13150 0.00839 -0.02777 3.11212 3.12397 -0.01196 -0.00634 3.14092 -3.14036 0.00286 -0.00970 3.13352 3.05604 -1.04491 0.98910 0.85424 3.03647 -1.21270 -1.29943 0.88281 2.91682 -1.16499 1.00643 3.04878 1.02487 -3.08690 -1.04455 -3.09544 -0.92402 1.11832 -3.12068 0.01520 1.12798 -2.01933 -1.06731 2.06857 0.97371 3.05476 -1.14371 -1.22272 0.85834 2.94305 3.01103 -1.19110 0.89362 -1.23521 2.97505 0.88632 0.97397 -1.09895 3.09550 3.03414 0.96122 -1.12751 1.10981 -3.11110 -1.01954 -1.07806 0.98421 3.07577 -3.13709 -1.07482 1.01674 -1.05848 -3.14127 1.06232 1.12878 -0.95400 -3.03360 -3.08129 1.11911 -0.96048 -0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 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0.00017 0.00017 0.00006 0.00004 -0.00016 -0.00017 0.00009 -0.00002 0.00008 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00016 0.00018 0.00018 0.00015 0.00017 0.00018 0.00017 0.00018 0.00019 -0.00004 -0.00005 -0.00003 -0.00003 -0.00004 -0.00002 -0.00004 -0.00005 -0.00003 -0.00007 0.00004 -0.00008 0.00003 -0.00007 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00008 0.00007 -0.00003 0.00013 -0.00011 -0.00003 -0.00006 0.00007 0.00006 0.00005 -0.00007 0.00006 0.00005 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 -0.00005 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 0.00000 -0.00011 0.00008 0.00002 -0.00013 0.00011 -0.00002 -0.00003 0.00003 0.00006 -0.00002 -0.00002 0.00001 -0.00013 0.00008 0.00004 -0.00001 0.00002 0.00000 -0.00004 0.00003 -0.00007 0.00007 0.00003 -0.00006 0.00012 -0.00006 0.00002 0.00001 -0.00008 -0.00002 0.00008 -0.00001 0.00005 0.00003 -0.00001 -0.00003 -0.00004 -0.00001 -0.00013 0.00004 0.00004 0.00004 0.00005 -0.00004 -0.00006 0.00003 0.00002 -0.00001 0.00003 0.00000 -0.00009 0.00007 0.00001 0.00019 0.00023 0.00021 0.00105 0.00109 0.00107 0.00067 -0.00026 -0.00016 -0.00110 -0.00067 -0.00008 -0.00054 0.00005 -0.00068 0.00021 -0.00082 0.00007 -0.00004 -0.00009 -0.00008 -0.00002 -0.00007 -0.00007 -0.00002 -0.00007 -0.00007 0.00008 -0.00005 -0.00001 0.00007 -0.00006 -0.00002 0.00007 -0.00006 -0.00002 0.00053 -0.00007 0.00055 -0.00005 0.00050 -0.00010 -0.00032 -0.00033 -0.00039 -0.00018 -0.00019 -0.00025 -0.00023 -0.00023 -0.00029 -0.00019 -0.00021 -0.00021 -0.00025 -0.00027 -0.00027 -0.00023 -0.00024 -0.00025 0.00057 0.00056 0.00057 0.00067 0.00067 0.00068 0.00064 0.00064 0.00064 0.00043 0.00047 0.00044 0.00034 0.00038 0.00035 0.00040 0.00044 0.00041 -0.00004 0.00002 -0.00009 0.00007 -0.00003 0.00013 -0.00011 -0.00002 -0.00006 0.00008 0.00006 0.00006 -0.00008 0.00006 0.00006 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 -0.00013 0.00009 0.00003 -0.00014 0.00011 -0.00001 -0.00003 0.00003 0.00005 -0.00002 -0.00002 0.00000 -0.00012 0.00008 0.00005 -0.00002 0.00002 -0.00002 -0.00003 0.00003 -0.00007 0.00006 0.00004 -0.00006 0.00013 -0.00008 0.00002 0.00001 -0.00009 -0.00002 0.00008 -0.00001 0.00005 0.00003 0.00000 -0.00003 -0.00004 -0.00001 -0.00014 0.00004 0.00005 0.00005 0.00005 -0.00004 -0.00007 0.00003 0.00002 -0.00001 0.00003 0.00000 -0.00009 0.00008 0.00000 0.00014 0.00018 0.00016 0.00122 0.00126 0.00124 0.00073 -0.00022 -0.00032 -0.00127 -0.00059 -0.00010 -0.00046 0.00002 -0.00071 0.00020 -0.00084 0.00007 0.00012 0.00009 0.00010 0.00013 0.00010 0.00011 0.00014 0.00011 0.00012 0.00004 -0.00009 -0.00004 0.00004 -0.00009 -0.00004 0.00003 -0.00010 -0.00005 0.00046 -0.00003 0.00047 -0.00002 0.00043 -0.00006 -0.00033 -0.00034 -0.00039 -0.00021 -0.00021 -0.00027 -0.00025 -0.00026 -0.00031 -0.00020 -0.00021 -0.00022 -0.00026 -0.00027 -0.00028 -0.00024 -0.00025 -0.00026 0.00064 0.00063 0.00064 0.00075 0.00074 0.00075 0.00070 0.00070 0.00070 0.00046 0.00050 0.00047 0.00036 0.00040 0.00036 0.00041 0.00045 0.00042 2.37351 2.37041 2.80270 2.61791 1.92362 2.63907 2.70913 1.92824 2.98561 2.97413 2.94226 2.92471 2.92651 2.09899 2.92436 2.92387 2.09098 2.08614 2.08870 2.08651 2.08932 2.08784 2.08706 2.09270 2.08789 2.08659 2.08930 2.08819 2.08739 1.99916 2.16605 2.11726 1.97702 2.17689 2.12922 1.92512 1.94762 1.75799 1.98298 1.92709 1.91018 1.97287 1.95006 1.84280 1.92391 1.89321 1.87586 1.95328 1.95434 1.84672 1.92460 1.90208 1.87908 2.20607 2.21698 1.86011 1.93232 1.91016 1.96485 1.88918 1.88934 1.87568 1.93907 1.91682 1.95568 1.87582 1.89371 1.88004 1.94140 1.91566 1.96934 1.86664 1.89095 1.87586 1.94462 1.91691 1.95245 1.88086 1.89186 1.87438 2.25536 2.19747 1.83035 2.02142 -2.04024 -0.01457 -1.08002 1.14151 -3.11601 -3.13077 0.00817 -0.02809 3.11085 3.12338 -0.01206 -0.00680 3.14094 -3.14107 0.00306 -0.01054 3.13359 3.05616 -1.04482 0.98920 0.85437 3.03657 -1.21259 -1.29928 0.88292 2.91694 -1.16494 1.00634 3.04874 1.02491 -3.08699 -1.04459 -3.09541 -0.92413 1.11828 -3.12022 0.01517 1.12844 -2.01935 -1.06688 2.06851 0.97337 3.05443 -1.14410 -1.22292 0.85813 2.94279 3.01078 -1.19135 0.89330 -1.23542 2.97483 0.88610 0.97371 -1.09923 3.09522 3.03390 0.96097 -1.12777 1.11045 -3.11047 -1.01891 -1.07732 0.98495 3.07651 -3.13638 -1.07411 1.01745 -1.05802 -3.14077 1.06279 1.12914 -0.95360 -3.03323 -3.08088 1.11956 -0.96007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.001759 0.000323 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.749592e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 8 13 5 13 16 8 13 29 6 7 8 9 10 14 11 12 15 17 18 19 20 21 22 23 24 25 26 27 28 1.256 1.2544 1.4832 1.3853 1.018 1.3965 1.4337 1.0204 1.5799 1.5738 1.5569 1.5477 1.5487 1.1107 1.5475 1.5472 1.1065 1.104 1.1053 1.1041 1.1056 1.1049 1.1044 1.1074 1.1049 1.1042 1.1056 1.105 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 13 8 8 13 3 3 3 6 6 7 5 5 5 9 9 10 5 5 5 11 11 12 1 1 4 6 6 6 17 17 18 6 6 6 20 20 21 7 7 7 23 23 24 7 7 7 26 26 27 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 13 29 29 6 7 8 7 8 8 9 10 14 10 14 14 11 12 15 12 15 15 4 5 5 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 4 4 114.5429 124.1134 121.3052 113.2729 124.7349 121.989 110.3019 111.592 100.7238 113.6135 110.4156 109.4465 113.0369 111.7375 105.5802 110.229 108.474 107.4772 111.9156 111.9771 105.8075 110.2755 108.978 107.661 126.4018 127.0162 106.5811 110.7122 109.4434 112.5829 108.2433 108.2467 107.4687 111.098 109.8238 112.0521 107.4783 108.504 107.7188 111.2417 109.7573 112.8324 106.9477 108.3407 107.4811 111.4221 109.8294 111.8659 107.7658 108.3941 107.3941 129.2276 125.9013 104.871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 13 13 13 16 16 16 5 5 16 16 13 13 29 29 8 8 29 29 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 6 6 7 7 5 5 5 10 10 10 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 12 12 12 15 15 15 5 5 5 11 11 11 15 15 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 13 13 13 13 8 8 8 8 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 7 8 6 7 8 2 4 2 4 1 5 1 5 2 3 2 3 9 10 14 9 10 14 9 10 14 11 12 15 11 12 15 11 12 15 1 4 1 4 1 4 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 115.8105 -116.9073 -0.8438 -61.9507 65.3315 -178.6049 -179.4218 0.4806 -1.5913 178.3112 178.9901 -0.6851 -0.3635 179.9614 -179.9294 0.1639 -0.5557 179.5376 175.0981 -59.869 56.6711 48.9443 173.9772 -69.4827 -74.4516 50.5812 167.1213 -66.7488 57.6643 174.6823 58.7206 -176.8663 -59.8483 -177.3558 -52.9427 64.0753 -178.8018 0.8708 64.6282 -115.6992 -61.1524 118.5201 55.7894 175.0249 -65.5296 -70.0565 49.1791 168.6246 172.5194 -68.245 51.2005 -70.7725 170.4578 50.7825 55.8043 -62.9654 177.3594 173.8436 55.0739 -64.6013 63.5876 -178.2529 -58.4154 -61.7685 56.3909 176.2284 -179.7419 -61.5824 58.2551 -60.6467 -179.9813 60.8665 64.6745 -54.6601 -173.8123 -176.5449 64.1205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10849999999994 AuxInfo=1/0/N:9,10,11,12,6,7,8,13,5,4,3,1,2/E:(1,2,3,4)(5,6)/CRV:7.3,8.3,12.1,13.1/rA:29O1O1NNCCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s6;s7;s7;s2s3s4;s6;s7;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.622637 0.000000 3.562551 2.350193 0.000000 2.318447 2.359921 2.280618 0.000000 2.508112 3.586469 1.496676 2.392181 0.000000 3.147989 4.617455 2.498981 3.495182 1.561838 0.000000 3.158233 4.537374 2.531435 3.458199 1.558391 2.602904 0.000000 1.203558 3.533333 2.377542 1.422947 1.561154 2.558492 2.550590 0.000000 3.126109 5.935768 3.857762 4.377989 2.548988 1.530372 3.021553 3.106704 0.000000 3.531496 4.489455 2.950130 3.514189 2.557861 1.531508 3.955646 2.973339 2.509764 0.000000 4.618173 5.186101 3.056216 4.673554 2.554436 3.097057 1.530759 3.920005 3.619439 4.514000 0.000000 3.498556 4.363733 3.041847 3.435017 2.557591 3.955998 1.530966 2.932795 4.406295 5.111823 2.515543 0.000000 3.520954 1.207785 1.407966 1.440196 2.416326 3.525500 3.469467 2.376891 4.771314 3.571380 4.283845 3.489413 0.000000 4.198758 4.960609 2.721086 4.297340 2.170911 1.120549 2.845906 3.505609 2.169107 2.162681 2.739487 4.273293 3.990608 0.000000 2.972056 5.461064 3.466770 3.999190 2.165807 2.782640 1.123607 2.798035 2.582901 4.188646 2.166717 2.158035 4.324027 3.169219 0.000000 4.493821 2.710924 1.010317 3.233155 2.192981 2.984478 2.800948 3.331700 4.372739 3.548058 2.805006 3.298337 2.130849 2.815169 3.842812 0.000000 2.370089 5.986660 4.165937 4.084663 2.777088 2.191327 3.292925 2.740514 1.101671 2.850164 4.254005 4.430273 4.800587 3.100480 2.707089 4.862294 0.000000 4.003652 6.708373 4.669272 5.237512 3.509448 2.179626 4.063560 4.044770 1.096336 2.691339 4.457089 5.486817 5.592112 2.567930 3.622839 5.126408 1.764563 0.000000 3.611125 6.437041 4.230052 4.939571 2.867208 2.195245 2.739989 3.612445 1.095074 3.476588 3.125473 4.141521 5.264227 2.481567 2.074022 4.596587 1.770276 1.763645 0.000000 2.981665 4.589854 3.403886 3.207318 2.880750 2.194856 4.307830 2.686790 2.764436 1.096633 5.160266 5.296316 3.661963 3.097872 4.410996 4.196911 2.665311 2.981909 3.816008 0.000000 4.426545 5.470728 3.923260 4.600317 3.514699 2.178321 4.771794 4.009325 2.778174 1.096493 5.132684 6.050673 4.620532 2.483245 4.892320 4.376176 3.257421 2.508317 3.741464 1.761083 0.000000 4.069024 3.771477 2.581583 3.369495 2.790054 2.193302 4.267858 3.263105 3.481228 1.097005 4.715325 5.261579 3.066784 2.535665 4.749523 3.081401 3.842490 3.730264 4.347910 1.769790 1.763306 0.000000 5.178996 4.727474 2.841492 4.731150 2.907937 3.603089 2.195664 4.291308 4.446301 4.825236 1.095285 2.757607 4.030055 3.132181 3.100537 2.273488 5.088079 5.253797 4.107342 5.537084 5.485987 4.776123 0.000000 5.264745 6.110279 4.090133 5.536261 3.507560 4.041175 2.175591 4.720549 4.270717 5.517479 1.097876 2.797136 5.233272 3.690935 2.466155 3.820498 4.852395 5.082823 3.541143 6.118940 6.089725 5.789630 1.758425 0.000000 4.899245 5.635084 3.346922 5.098002 2.766446 2.706916 2.192921 4.245322 3.162773 4.110328 1.096630 3.485148 4.704092 2.059966 2.557155 3.084335 4.019516 3.796691 2.678662 4.891733 4.523391 4.399167 1.771222 1.763788 0.000000 4.068002 3.653039 2.731884 3.322153 2.830051 4.316046 2.198854 3.261260 5.072827 5.304667 2.843833 1.095638 3.010290 4.530941 3.097673 2.825461 5.170480 6.122570 4.927767 5.550226 6.286751 5.225131 2.646679 3.256700 3.834900 0.000000 4.369851 5.347270 4.031848 4.516243 3.515830 4.771797 2.178147 3.958302 5.037600 6.050798 2.721006 1.097526 4.546021 4.964314 2.527311 4.126622 5.099949 6.094491 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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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13242 0.85921 0.97230 0.83177 1.28571 1.03788 1.09430 0.39803 0.33423 0.22825 1.13243 0.85926 0.97330 0.81745 1.10352 1.08700 1.22890 0.23538 0.37528 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0.25266 0.51393 0.26463 0.51237 0.24476 0.51601 0.27830 0.51245 0.25066 0.51594 0.25035 0.51360 0.26556 0.51308 0.26435 0.51497 0.23656 0.48511 0.17678 -2.8811 -1.1122 -1.1002 3.2785 -87.6519 -76.3348 -83.1599 3.7653 9.3044 -1.1110 -5.2697 6.0474 -0.7777 3.7653 9.3044 -1.1110 -22.0572 2.1064 -2.2560 4.0470 11.6029 33.9709 9.6675 -7.4767 2.0476 5.2629 -1423.3015 -1022.1985 -622.0884 50.7707 89.4999 16.2784 5.0468 11.1943 2.3166 -368.0464 -313.9628 -272.3152 2.9391 0.2319 7.5146 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 0 168.10849999999994 AuxInfo=1/0/N:9,10,11,12,6,7,8,13,5,4,3,1,2/E:(1,2,3,4)(5,6)/CRV:7.3,8.3,12.1,13.1/rA:29O1O1NNCCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s6;s7;s7;s2s3s4;s6;s7;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.715303 0.000000 3.571450 2.385428 0.000000 2.368447 2.395388 2.234701 0.000000 2.521180 3.632651 1.483175 2.369624 0.000000 3.182707 4.614089 2.514389 3.462013 1.579945 0.000000 3.133846 4.645285 2.528756 3.469555 1.573797 2.639144 0.000000 1.256030 3.562117 2.341635 1.396468 1.556943 2.576131 2.555868 0.000000 3.266764 6.011029 3.899018 4.454716 2.608683 1.547661 3.056118 3.238701 0.000000 3.547366 4.460356 3.018987 3.456019 2.589794 1.548681 4.003123 2.967242 2.539920 0.000000 4.607675 5.339724 3.110396 4.713948 2.586404 3.122598 1.547471 3.943957 3.558809 4.585997 0.000000 3.515995 4.506138 3.020998 3.491753 2.587154 4.007808 1.547245 2.968246 4.496763 5.171721 2.539304 0.000000 3.571269 1.254358 1.385298 1.433671 2.413659 3.493561 3.515122 2.363815 4.818480 3.533987 4.369101 3.567000 0.000000 4.220661 4.872326 2.677703 4.209357 2.161612 1.110709 2.904491 3.490066 2.172175 2.159928 2.805781 4.317963 3.885430 0.000000 2.884540 5.521976 3.438117 3.962354 2.156373 2.823364 1.106508 2.766107 2.646508 4.211048 2.175481 2.158040 4.324017 3.270969 0.000000 4.540652 2.709521 1.017955 3.208441 2.220256 2.916043 2.959074 3.334897 4.347645 3.460526 3.021931 3.492273 2.102552 2.669584 3.957612 0.000000 2.536483 6.119282 4.226135 4.212697 2.833203 2.196020 3.290421 2.904650 1.103953 2.876273 4.169729 4.511054 4.896248 3.094761 2.679465 4.875259 0.000000 4.151878 6.726880 4.690696 5.285356 3.555299 2.180784 4.109252 4.161403 1.105306 2.688057 4.407368 5.581456 5.597269 2.554207 3.719319 5.038122 1.790081 0.000000 3.788506 6.529032 4.256774 5.044420 2.938221 2.219651 2.795865 3.774854 1.104145 3.513066 3.018797 4.258176 5.324842 2.490477 2.225380 4.592312 1.789179 1.781443 0.000000 2.999717 4.687445 3.537877 3.247316 2.937827 2.203073 4.343178 2.726118 2.765591 1.105627 5.212727 5.373222 3.739562 3.091756 4.381693 4.195200 2.663142 2.947508 3.832051 0.000000 4.489752 5.399768 3.961670 4.554292 3.540526 2.186242 4.815628 4.032951 2.803808 1.104853 5.173069 6.108239 4.559938 2.456754 4.939749 4.222381 3.297378 2.498561 3.760679 1.782381 0.000000 4.012467 3.650862 2.638636 3.203282 2.792262 2.214162 4.310743 3.168282 3.516953 1.104426 4.835836 5.289025 2.945597 2.552595 4.758520 2.974090 3.864626 3.739112 4.391423 1.793666 1.784152 0.000000 5.163968 4.852276 2.834995 4.746470 2.878932 3.531301 2.205184 4.282107 4.324019 4.810059 1.107430 2.815881 4.080702 3.041853 3.106399 2.438903 4.980650 5.113671 3.949564 5.543464 5.414972 4.812867 0.000000 5.246695 6.219755 4.105508 5.548653 3.541177 4.120900 2.184335 4.736260 4.291636 5.625648 1.104869 2.748543 5.280118 3.835127 2.518448 4.019164 4.819402 5.134811 3.540282 6.190953 6.190448 5.925700 1.777772 0.000000 4.900836 5.861945 3.514121 5.188536 2.860366 2.788831 2.222602 4.308947 3.045990 4.259731 1.104184 3.521426 4.861341 2.244963 2.542805 3.355909 3.874923 3.695000 2.438950 4.986605 4.632290 4.642820 1.793091 1.781263 0.000000 4.140238 3.836789 2.708137 3.431129 2.858039 4.348224 2.205894 3.326043 5.142908 5.368268 2.841651 1.105624 3.127439 4.518388 3.093006 3.012113 5.263646 6.182888 4.997732 5.669646 6.327706 5.258543 2.669462 3.158656 3.872606 0.000000 4.355756 5.525027 4.031001 4.580101 3.542625 4.816367 2.185186 3.985745 5.091889 6.106445 2.735972 1.105035 4.645216 5.024394 2.516566 4.362930 5.126873 6.162813 4.633354 6.331355 6.979017 6.292784 3.100605 2.480802 3.753621 1.785801 0.000000 2.930248 4.526548 3.399820 3.113377 2.866080 4.323631 2.210699 2.628228 4.712587 5.300731 3.513023 1.104610 3.582781 4.869066 2.487495 4.094806 4.467563 5.812658 4.621746 5.275669 6.305905 5.445808 3.856557 3.746908 4.391673 1.792575 1.780748 0.000000 2.728709 2.713974 3.207313 1.020396 3.361454 4.375536 4.380657 2.148289 5.263028 4.174882 5.687920 4.213353 2.155596 5.178406 4.781660 4.140197 4.873532 6.053663 5.901301 3.764538 5.240309 3.890324 5.721648 6.472864 6.189189 4.139419 5.256360 3.631440 0.000000 0.9383254 0.7409338 0.6215319 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 6105 NPrTT= 30702 LenC2= 5878 LenP2D= 20455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.95D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -611.352985232036 -611.242366685892 0.110618546145 -611.621284404994 -0.378917719102 -611.702122111900 -0.080837706907 -611.744558744842 -0.042436632942 -611.759853392051 -0.015294647209 -611.760394684079 -0.000541292027 -611.760435512107 -0.000040828028 -611.760440323671 -0.000004811564 -611.760663137983 -0.000222814312 -611.760663011549 0.000000126434 -611.760663434731 -0.000000423182 -611.760663682211 -0.000000247480 -611.760663723448 -0.000000041237 -611.760663724656 -0.000000001208 -611.760663724733 -0.000000000077 -611.760663724785 -0.000000000052 -611.760663724767 0.000000000018 -611.760663725 18 6.092791505259e+02 -3.214194804590e+03 1.099374074845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13352352e+00 -4.37571335e-01 -4.32857788e-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 8 8 7 7 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 -0.035842511 0.023657013 0.063745955 0.063164118 -0.011220420 -0.026167726 -0.000660023 0.005364563 0.029518264 -0.019970060 -0.006570127 -0.017096915 0.006079082 0.003001477 -0.005843230 -0.003268207 -0.001058621 -0.003551574 -0.007218596 0.001767278 0.009389773 0.048253429 -0.022410899 -0.059545251 -0.006769250 0.002956348 0.005416939 0.003999556 0.003529856 -0.005122680 -0.006715899 -0.000255700 -0.001950657 0.001015791 -0.003853438 0.005879392 -0.058165300 0.010339162 0.018776858 0.003405183 0.003026349 0.005237465 0.008388425 -0.002471041 -0.006073003 0.003804187 -0.002482935 -0.007656314 0.001803348 -0.000247933 0.000752215 -0.002732813 0.004078390 -0.004240597 -0.004673517 -0.004199966 0.000017088 0.000857977 0.001743001 0.006176584 -0.004712731 0.002811282 -0.002268707 0.003677327 -0.001967468 -0.002644015 0.006195308 -0.002676999 -0.004171960 -0.001954655 -0.003605145 0.001982427 -0.003727781 0.002198383 -0.002737069 0.004861308 -0.000633702 -0.005075540 -0.003867228 -0.003873520 0.000345274 0.001636279 0.002352520 0.004228353 0.003137255 0.000702290 0.002678651 0.063745955 0.016508152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.772862687467 -611.772883910240 -0.000021222773 -611.772883626284 0.000000283956 -611.772883970421 -0.000000344137 -611.772883990393 -0.000000019972 -611.772883992081 -0.000000001687 -611.772883992429 -0.000000000349 -611.772883992460 -0.000000000031 -611.772883992472 -0.000000000012 -611.772883992 9 6.087811485146e+02 -3.199657806264e+03 1.092393314238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.762471 -18.750707 -14.053616 -14.038521 -10.044517 -10.025222 -9.973680 -9.926008 -9.923898 -9.900790 -9.890687 -9.890494 -9.888285 -0.990374 -0.964635 -0.901946 -0.835456 -0.753558 -0.718708 -0.656509 -0.628179 -0.622243 -0.602287 -0.579340 -0.538477 -0.515643 -0.475674 -0.463940 -0.449769 -0.417917 -0.415552 -0.400499 -0.386265 -0.377859 -0.373227 -0.364789 -0.354174 -0.348727 -0.347037 -0.340233 -0.330958 -0.315730 -0.307395 -0.307258 -0.296310 -0.295024 -0.252842 -0.240791 -0.229427 -0.217933 -0.061679 0.002973 0.038928 0.065867 0.071970 0.086626 0.088907 0.096450 0.106979 0.110535 0.121314 0.128884 0.131641 0.135948 0.141307 0.148176 0.155942 0.158896 0.169461 0.175144 0.178623 0.191937 0.192519 0.197386 0.210310 0.217945 0.221699 0.231014 0.242012 0.253159 0.262155 0.265842 0.271612 0.282585 0.309935 0.317674 0.321759 0.331179 0.345163 0.352623 0.366751 0.377377 0.388076 0.397047 0.406993 0.412189 0.415663 0.447490 0.464049 0.469729 0.482641 0.492650 0.504620 0.512337 0.537891 0.566158 0.569076 0.586996 0.614195 0.649491 0.685479 0.712324 0.718090 0.747586 0.785961 0.798704 0.802178 0.825262 0.838738 0.860405 0.864436 0.883143 0.901559 0.943553 0.968026 0.989726 0.997810 1.018768 1.041747 1.052736 1.071213 1.083689 1.106796 1.125972 1.135502 1.150298 1.170743 1.176415 1.198617 1.206523 1.248215 1.280246 1.293031 1.313163 1.429994 1.447741 1.508548 1.643100 1.763869 22.363988 22.424582 22.540882 22.566044 22.639032 22.641727 22.652603 22.660699 22.670173 31.462070 31.519283 41.530493 41.564464 29.116894 29.117715 22.043171 22.044465 15.959028 15.955803 15.958843 15.959276 15.958854 15.956603 15.956306 15.956290 15.956467 2.225922 2.625480 2.274081 2.040672 1.528970 1.356007 1.639243 1.357921 1.352014 1.563689 1.757430 1.345270 1.504274 1.401103 1.621331 1.179741 1.023429 1.147575 1.497297 1.477002 1.595878 2.106710 1.579323 1.193588 1.137452 1.279750 1.246089 1.295423 1.175691 1.224324 1.239190 1.288744 1.342616 2.142366 2.323036 1.960990 2.401239 2.231140 2.313002 1.402016 1.356200 1.319151 1.439947 1.200331 1.048969 1.164428 1.270267 1.599049 1.175107 1.365072 1.148470 1.151606 1.020403 0.893921 1.477931 1.293016 1.135115 1.496516 1.388430 1.434256 1.212026 1.352924 1.653457 1.572431 2.021380 1.476102 1.530544 2.187956 1.546582 1.436385 1.591696 1.643770 1.378027 1.341221 1.578366 1.740499 2.018089 2.245940 2.361853 1.967837 2.017285 2.217505 2.289428 2.074222 2.488387 2.545848 2.210815 2.789246 2.470144 2.643428 2.341026 1.962211 2.052545 2.100244 1.993269 1.997562 2.356853 2.374705 2.376725 2.253746 2.271003 2.889594 2.718451 2.684447 2.717901 2.557817 2.907024 3.121263 2.745263 2.868975 2.834310 3.004628 3.034489 3.018261 2.660589 2.857664 2.892066 2.792528 2.786262 2.653262 2.684687 3.070740 2.672291 2.677807 2.698510 2.749781 2.663040 2.717485 2.681320 2.855580 2.837684 2.989790 3.596458 4.061025 5.115118 5.212630 57.399125 57.409386 57.404928 57.409165 57.400777 57.394392 57.399258 57.385591 57.376582 80.073233 80.075500 105.846237 105.840495 6.087811485146D+02 PT1748.400S 2018-01-25T03:12:19.000+01:00 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 O O N N 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 -0.174106 -0.192341 -0.450012 -0.440329 0.316809 -0.073493 -0.096371 0.106301 -0.755737 -0.750332 -0.753844 -0.744491 0.146236 0.203196 0.240739 0.307730 0.273463 0.216146 0.217085 0.232749 0.221441 0.242870 0.205690 0.236892 0.233708 0.220843 0.222573 0.248469 0.338115 0.00000 -10.02522 -9.97368 -9.92601 -9.92390 -9.90079 -9.89069 -9.89049 -9.88829 -0.99037 -0.96464 -0.90195 -0.83546 -0.75356 -0.71871 -0.65651 -0.62818 -0.62224 -0.60229 -0.57934 -0.53848 -0.51564 -0.47567 -0.46394 -0.44977 -0.41792 -0.41555 -0.40050 -0.38627 -0.37786 -0.37323 -0.36479 -0.35417 -0.34873 -0.34704 -0.34023 -0.33096 -0.31573 -0.30739 -0.30726 -0.29631 -0.29502 -0.25284 -0.24079 -0.22943 -0.21793 -0.06168 0.00297 0.03893 0.06587 0.07197 0.08663 0.08891 0.09645 0.10698 0.11054 0.12131 0.12888 0.13164 0.13595 0.14131 0.14818 0.15594 0.15890 0.16946 0.17514 0.17862 0.19194 0.19252 0.19739 0.21031 0.21795 0.22170 0.23101 0.24201 0.25316 0.26215 0.26584 0.27161 0.28258 0.30993 0.31767 0.32176 0.33118 0.34516 0.35262 0.36675 0.37738 0.38808 0.39705 0.40699 0.41219 0.41566 0.44749 0.46405 0.46973 0.48264 0.49265 0.50462 0.51234 0.53789 0.56616 0.56908 0.58700 0.61419 0.64949 0.68548 0.71232 0.71809 0.74759 0.78596 0.79870 0.80218 0.82526 0.83874 0.86041 0.86444 0.88314 0.90156 0.94355 0.96803 0.98973 0.99781 1.01877 1.04175 1.05274 1.07121 1.08369 1.10680 1.12597 1.13550 1.15030 1.17074 1.17642 1.19862 1.20652 1.24821 1.28025 1.29303 1.31316 1.42999 1.44774 1.50855 1.64310 1.76387 22.36399 22.42458 22.54088 22.56604 22.63903 22.64173 22.65260 22.66070 22.67017 31.46207 31.51928 41.53049 41.56446 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76247 -18.75071 -14.05362 -14.03852 -10.04452 -10.02522 -9.97368 -9.92601 -9.92390 -9.90079 -9.89069 -9.89049 -9.88829 -0.99037 -0.96464 -0.90195 -0.83546 -0.75356 -0.71871 -0.65651 -0.62818 -0.62224 -0.60229 -0.57934 -0.53848 -0.51564 -0.47567 -0.46394 -0.44977 -0.41792 -0.41555 -0.40050 -0.38627 -0.37786 -0.37323 -0.36479 -0.35417 -0.34873 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13252 0.85914 0.97517 0.85646 1.26734 1.03798 1.07099 0.41211 0.35523 0.25176 1.13252 0.85919 0.97656 0.84096 1.06954 1.09652 1.21490 0.25461 0.39411 0.39272 1.15910 0.83116 0.81149 0.76249 0.94516 1.17236 1.01023 0.08739 0.44684 0.22438 1.15918 0.83105 0.82994 0.72467 0.98955 1.12655 1.00414 0.10988 0.43801 0.19440 1.17445 0.81385 0.73263 0.55583 0.83410 0.89417 0.80924 -0.09585 0.02241 -0.06870 1.17437 0.81408 0.72485 0.57574 0.85445 0.85104 0.89062 0.01493 0.04610 0.13597 1.17435 0.81410 0.72276 0.59158 0.88068 0.84127 0.88477 0.07875 0.03365 0.07350 1.17455 0.81393 0.78888 0.27671 0.84712 0.74973 0.87997 0.08782 0.17039 0.10964 1.17423 0.81431 0.72152 0.71671 0.87517 0.91854 0.91996 0.16897 0.21355 0.21199 1.17423 0.81427 0.72136 0.72020 0.91202 0.87283 0.92626 0.20264 0.15703 0.23188 1.17424 0.81429 0.72239 0.70781 0.90845 0.91359 0.88605 0.21912 0.22373 0.17403 1.17423 0.81427 0.72109 0.72198 0.90373 0.89229 0.91586 0.18566 0.18315 0.21824 1.17448 0.81439 0.79218 0.12447 0.87987 0.78785 0.82928 0.09044 0.16969 0.18363 0.51659 0.27666 0.51496 0.23567 0.48863 0.19420 0.50613 0.22670 0.51015 0.27849 0.51385 0.26896 0.51011 0.25491 0.51054 0.26984 0.51079 0.25774 0.51074 0.28531 0.50980 0.26081 0.51303 0.25596 0.50893 0.27068 0.51021 0.27339 0.51180 0.24384 0.48234 0.17334 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 O O N N 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 -0.218703 -0.231634 -0.450604 -0.407376 0.327862 -0.082164 -0.095413 0.101252 -0.734941 -0.732713 -0.743691 -0.730503 0.153723 0.206749 0.249371 0.317175 0.267171 0.211363 0.217186 0.234985 0.219628 0.231464 0.203949 0.229391 0.231009 0.220395 0.216400 0.244352 0.344314 0.00000 -1.18276448e+00 -3.18515155e-01 -5.89211891e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0063 -0.8096 -1.4976 3.4549 -88.3425 -76.9242 -83.4463 3.2869 9.9578 -1.8897 -5.4381 5.9802 -0.5420 3.2869 9.9578 -1.8897 -27.9550 4.0193 -7.0482 2.3903 10.8754 37.0022 8.2550 -6.6395 2.8787 5.7092 -1474.8989 -1041.2075 -623.0873 32.5565 107.5691 5.9455 11.7999 16.2685 9.4985 -378.1787 -325.5344 -276.3215 6.1112 2.0639 2.4870 0 -611.772884 5.916E-9 2.079E-5 -4.0431258,4.4461053,-0.4029795,2.4437245,7.4033922,-1.4049372 C01 [X(C9H16N2O2)] -1.1827645 -0.3185152 -0.5892119 @ 0.000021714 -0.000011900 -0.000004835 0.000022839 0.000004923 -0.000032590 -0.000022303 -0.000017345 -0.000025749 0.000071305 -0.000005004 -0.000056785 0.000021344 0.000023413 -0.000037092 0.000017499 0.000002605 0.000004106 0.000001278 -0.000003337 0.000013684 -0.000067632 0.000018133 0.000038296 -0.000021684 0.000003513 0.000023456 -0.000003614 -0.000014976 0.000010703 -0.000010071 -0.000015066 -0.000029277 0.000006090 -0.000008610 -0.000000988 -0.000015504 -0.000006269 0.000099489 -0.000007546 -0.000000576 -0.000017522 0.000004719 -0.000000415 0.000002702 -0.000009894 0.000018112 0.000011692 0.000000737 0.000002451 -0.000008381 0.000006935 -0.000007073 0.000010352 0.000010116 0.000010185 -0.000010612 0.000000895 0.000000390 -0.000004516 0.000009949 -0.000003237 0.000009331 -0.000001745 0.000001169 0.000006790 -0.000002551 0.000007856 0.000015589 -0.000004765 0.000010126 -0.000007423 0.000005960 -0.000007205 0.000002428 -0.000011087 0.000003235 0.000000719 0.000006774 0.000005271 -0.000009194 -0.000007762 -0.000007134 -0.000008870 -0.000021996 -0.000003234 0.000004497 168.10849999999994 AuxInfo=1/0/N:9,10,11,12,6,7,8,13,5,4,3,1,2/E:(1,2,3,4)(5,6)/CRV:7.3,8.3,12.1,13.1/rA:29O1O1NNCCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s6;s7;s7;s2s3s4;s6;s7;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000240584 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:9,10,11,12,6,7,8,13,5,4,3,1,2/E:(1,2,3,4)(5,6)/CRV:7.3,8.3,12.1,13.1/rA:29O1O1NNCCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s6;s7;s7;s2s3s4;s6;s7;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15550.inp" -scrdir="/scratch/" chk=000240584-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000240584 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 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| 0.000281 0.000062 0.022065 0.007968 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.584196e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 886.7104969851 162 376 162 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:9,10,11,12,6,7,8,13,5,4,3,1,2/E:(1,2,3,4)(5,6)/CRV:7.3,8.3,12.1,13.1/rA:29O1O1NNCCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s6;s7;s7;s2s3s4;s6;s7;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.715302 0.000000 3.571450 2.385427 0.000000 2.368447 2.395387 2.234700 0.000000 2.521180 3.632651 1.483176 2.369623 0.000000 3.182707 4.614088 2.514389 3.462012 1.579945 0.000000 3.133846 4.645285 2.528756 3.469554 1.573797 2.639143 0.000000 1.256029 3.562117 2.341635 1.396468 1.556943 2.576130 2.555868 0.000000 3.266764 6.011029 3.899017 4.454715 2.608683 1.547661 3.056118 3.238700 0.000000 3.547365 4.460356 3.018987 3.456018 2.589794 1.548681 4.003123 2.967242 2.539920 0.000000 4.607675 5.339724 3.110396 4.713948 2.586405 3.122598 1.547471 3.943957 3.558808 4.585997 0.000000 3.515995 4.506138 3.020998 3.491752 2.587154 4.007808 1.547245 2.968246 4.496763 5.171722 2.539304 0.000000 3.571269 1.254357 1.385298 1.433671 2.413660 3.493561 3.515122 2.363816 4.818479 3.533987 4.369101 3.567000 0.000000 4.220661 4.872326 2.677703 4.209356 2.161612 1.110709 2.904491 3.490066 2.172175 2.159929 2.805781 4.317963 3.885430 0.000000 2.884541 5.521977 3.438118 3.962354 2.156374 2.823364 1.106508 2.766108 2.646508 4.211049 2.175481 2.158041 4.324018 3.270970 0.000000 4.540652 2.709521 1.017955 3.208440 2.220256 2.916043 2.959074 3.334898 4.347645 3.460526 3.021931 3.492273 2.102551 2.669583 3.957613 0.000000 2.536484 6.119282 4.226136 4.212697 2.833203 2.196020 3.290421 2.904651 1.103953 2.876273 4.169729 4.511054 4.896249 3.094761 2.679466 4.875259 0.000000 4.151878 6.726880 4.690696 5.285355 3.555298 2.180784 4.109252 4.161403 1.105306 2.688057 4.407368 5.581456 5.597270 2.554207 3.719319 5.038123 1.790080 0.000000 3.788506 6.529032 4.256774 5.044419 2.938221 2.219651 2.795864 3.774853 1.104146 3.513066 3.018797 4.258175 5.324842 2.490478 2.225380 4.592312 1.789179 1.781443 0.000000 2.999716 4.687445 3.537877 3.247316 2.937827 2.203073 4.343178 2.726118 2.765591 1.105626 5.212727 5.373222 3.739563 3.091757 4.381694 4.195200 2.663143 2.947508 3.832051 0.000000 4.489751 5.399768 3.961670 4.554291 3.540526 2.186242 4.815627 4.032950 2.803807 1.104852 5.173068 6.108238 4.559938 2.456754 4.939749 4.222381 3.297377 2.498561 3.760678 1.782381 0.000000 4.012467 3.650862 2.638636 3.203282 2.792261 2.214161 4.310743 3.168282 3.516952 1.104426 4.835835 5.289025 2.945597 2.552595 4.758520 2.974089 3.864626 3.739112 4.391422 1.793666 1.784152 0.000000 5.163968 4.852276 2.834996 4.746470 2.878932 3.531301 2.205184 4.282107 4.324018 4.810059 1.107429 2.815881 4.080702 3.041853 3.106399 2.438904 4.980650 5.113671 3.949564 5.543464 5.414972 4.812867 0.000000 5.246696 6.219756 4.105509 5.548653 3.541178 4.120901 2.184335 4.736261 4.291637 5.625649 1.104869 2.748543 5.280118 3.835127 2.518448 4.019165 4.819403 5.134811 3.540282 6.190953 6.190448 5.925700 1.777771 0.000000 4.900836 5.861945 3.514121 5.188535 2.860365 2.788831 2.222602 4.308946 3.045990 4.259731 1.104183 3.521426 4.861340 2.244962 2.542805 3.355909 3.874923 3.694999 2.438949 4.986605 4.632289 4.642819 1.793091 1.781264 0.000000 4.140238 3.836789 2.708136 3.431128 2.858039 4.348224 2.205894 3.326042 5.142907 5.368268 2.841652 1.105624 3.127439 4.518388 3.093006 3.012113 5.263646 6.182888 4.997731 5.669645 6.327705 5.258542 2.669461 3.158656 3.872606 0.000000 4.355756 5.525027 4.031002 4.580101 3.542626 4.816367 2.185186 3.985745 5.091889 6.106445 2.735972 1.105035 4.645215 5.024394 2.516566 4.362930 5.126873 6.162812 4.633354 6.331355 6.979016 6.292783 3.100605 2.480802 3.753621 1.785801 0.000000 2.930249 4.526548 3.399819 3.113376 2.866080 4.323631 2.210699 2.628228 4.712587 5.300731 3.513024 1.104610 3.582781 4.869066 2.487495 4.094806 4.467564 5.812658 4.621746 5.275669 6.305905 5.445808 3.856556 3.746908 4.391673 1.792574 1.780748 0.000000 2.728708 2.713973 3.207313 1.020396 3.361454 4.375535 4.380657 2.148288 5.263028 4.174881 5.687919 4.213353 2.155596 5.178406 4.781660 4.140197 4.873532 6.053663 5.901300 3.764537 5.240308 3.890324 5.721648 6.472864 6.189188 4.139419 5.256359 3.631440 0.000000 C9H16N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:9,10,11,12,6,7,8,13,5,4,3,1,2/E:(1,2,3,4)(5,6)/CRV:7.3,8.3,12.1,13.1/rA:29O1O1NNCCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s6;s7;s7;s2s3s4;s6;s7;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9383254 0.7409338 0.6215319 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= 6105 NPrTT= 30702 LenC2= 5878 LenP2D= 20455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.95D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -611.365161196730 -611.155243281207 0.209917915523 -611.611624196211 -0.456380915004 -611.744177935948 -0.132553739737 -611.760682338895 -0.016504402947 -611.772261091763 -0.011578752868 -611.772580019486 -0.000318927723 -611.772621507034 -0.000041487547 -611.772628181226 -0.000006674192 -611.772853189558 -0.000225008333 -611.772853224960 -0.000000035401 -611.772853257327 -0.000000032367 -611.772853646235 -0.000000388908 -611.772853699795 -0.000000053560 -611.772853700710 -0.000000000916 -611.772853700783 -0.000000000072 -611.772853700797 -0.000000000014 -611.772853700807 -0.000000000010 -611.772853701 18 6.087812684619e+02 -3.199658074556e+03 1.092393455408e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339990. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.22D-15 1.11D-09 XBig12= 1.79D+02 6.70D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.22D-15 1.11D-09 XBig12= 7.80D+01 2.25D+00. 87 vectors produced by pass 2 Test12= 6.22D-15 1.11D-09 XBig12= 3.05D-01 6.62D-02. 87 vectors produced by pass 3 Test12= 6.22D-15 1.11D-09 XBig12= 1.25D-04 1.17D-03. 45 vectors produced by pass 4 Test12= 6.22D-15 1.11D-09 XBig12= 1.17D-08 1.15D-05. 5 vectors produced by pass 5 Test12= 6.22D-15 1.11D-09 XBig12= 1.09D-12 1.90D-07. 1 vectors produced by pass 6 Test12= 6.22D-15 1.11D-09 XBig12= 4.67D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 399 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.265 -0.036 104.092 4.487 -3.503 104.098 235.624 -2.665 151.077 27.519 -17.061 198.752 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1506.100S 2018-01-25T03:18:45.000+01:00 -18.76247 -18.75071 -14.05362 -14.03852 -10.04452 -10.02522 -9.97367 -9.92601 -9.92389 -9.90079 -9.89069 -9.89049 -9.88829 -0.99037 -0.96463 -0.90195 -0.83545 -0.75356 -0.71871 -0.65651 -0.62818 -0.62224 -0.60229 -0.57934 -0.53847 -0.51564 -0.47567 -0.46394 -0.44977 -0.41792 -0.41555 -0.40050 -0.38627 -0.37786 -0.37323 -0.36479 -0.35417 -0.34873 -0.34704 -0.34023 -0.33096 -0.31573 -0.30740 -0.30726 -0.29631 -0.29502 -0.25284 -0.24079 -0.22943 -0.21793 -0.06167 0.00298 0.03893 0.06587 0.07197 0.08663 0.08890 0.09645 0.10698 0.11054 0.12131 0.12888 0.13164 0.13595 0.14131 0.14818 0.15594 0.15890 0.16946 0.17514 0.17863 0.19194 0.19252 0.19739 0.21032 0.21795 0.22170 0.23101 0.24201 0.25316 0.26216 0.26586 0.27162 0.28258 0.30993 0.31767 0.32176 0.33117 0.34516 0.35263 0.36676 0.37738 0.38807 0.39705 0.40700 0.41220 0.41567 0.44749 0.46405 0.46972 0.48265 0.49265 0.50463 0.51235 0.53790 0.56617 0.56908 0.58700 0.61422 0.64950 0.68548 0.71232 0.71811 0.74757 0.78596 0.79869 0.80218 0.82527 0.83874 0.86040 0.86443 0.88314 0.90154 0.94356 0.96803 0.98972 0.99780 1.01877 1.04174 1.05273 1.07122 1.08369 1.10680 1.12598 1.13552 1.15030 1.17075 1.17642 1.19862 1.20652 1.24823 1.28025 1.29303 1.31317 1.42999 1.44774 1.50854 1.64311 1.76388 22.36399 22.42459 22.54088 22.56604 22.63904 22.64173 22.65260 22.66071 22.67017 31.46207 31.51929 41.53049 41.56447 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 O O N N 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 -0.218744 -0.231648 -0.450749 -0.407392 0.328470 -0.082507 -0.095674 0.101272 -0.734914 -0.732654 -0.743697 -0.730425 0.153756 0.206781 0.249371 0.317144 0.267192 0.211381 0.217210 0.234989 0.219626 0.231475 0.203932 0.229414 0.231014 0.220357 0.216389 0.244323 0.344311 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.218744 -0.231648 -0.133605 -0.063080 0.328470 0.124273 0.153696 0.101272 -0.039132 -0.046565 -0.079338 -0.049356 0.153756 0.00000 1.16695315e+00 2.89323574e-01 -6.34296780e-01 1.30265448e+02 -3.63573499e-02 1.04091953e+02 4.48669790e+00 -3.50345246e+00 1.04098449e+02 -11.4411 0.0008 0.0008 0.0008 1.5659 16.4833 74.0117 83.8427 111.7520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 73.8847 83.6053 111.7068 149.2459 165.9504 169.9107 193.2216 219.4254 234.1493 243.8932 258.1629 298.4928 318.3875 329.9736 355.4466 395.8154 415.5713 434.7799 471.2921 502.4782 569.0207 607.3741 624.0399 648.7990 693.1737 729.7679 736.2199 863.2440 881.3805 919.0788 930.0791 948.8699 958.4291 966.6692 975.7106 1010.9895 1017.7622 1110.3010 1122.5262 1148.5497 1170.4523 1180.6690 1184.4401 1214.7939 1295.3988 1301.8604 1310.0642 1314.6925 1320.5501 1332.6926 1362.8976 1382.1721 1385.3314 1399.5611 1402.3497 1469.4481 1473.6454 1476.3031 1477.5906 1485.9258 1489.4067 1491.4465 1497.8420 1667.6440 1716.9433 2966.8336 2976.8005 2981.6007 2982.0990 2986.6642 3015.6120 3065.9270 3074.9121 3077.2377 3077.8456 3081.0661 3084.0810 3084.2207 3092.9624 3584.9359 3605.0893 5.7759 2.6124 2.6584 4.6240 5.6576 3.5797 2.7462 1.0804 1.0628 1.1566 1.2042 2.8882 3.6410 2.7622 3.0056 4.4155 2.5999 2.0609 1.3270 3.3947 3.0211 10.4567 2.6520 1.4069 5.8687 6.1224 4.1801 2.9176 2.4011 1.1858 1.1822 1.6222 1.5262 2.8267 1.9874 3.2156 1.8254 2.3736 2.1232 2.9787 2.3322 2.0823 2.0496 3.9436 1.4275 1.9725 1.5090 1.7720 1.6914 1.9170 1.6120 1.2205 1.2140 1.2088 1.1988 1.0507 1.0471 1.0412 1.0523 1.0512 1.0489 1.0453 1.0517 8.3318 9.2047 1.0822 1.0378 1.0359 1.0359 1.0362 1.0833 1.0978 1.0997 1.0995 1.0989 1.0995 1.0992 1.0991 1.1002 1.0802 1.0796 0.0186 0.0108 0.0195 0.0607 0.0918 0.0609 0.0604 0.0306 0.0343 0.0405 0.0473 0.1516 0.2175 0.1772 0.2237 0.4076 0.2645 0.2295 0.1737 0.5050 0.5763 2.2728 0.6085 0.3489 1.6614 1.9211 1.3349 1.2810 1.0990 0.5901 0.6025 0.8605 0.8260 1.5563 1.1147 1.9365 1.1140 1.7240 1.5763 2.3151 1.8825 1.7102 1.6941 3.4288 1.4113 1.9697 1.5259 1.8046 1.7378 2.0060 1.7641 1.3737 1.3727 1.3950 1.3890 1.3367 1.3398 1.3370 1.3537 1.3675 1.3709 1.3700 1.3902 13.6520 15.9871 5.6125 5.4182 5.4256 5.4278 5.4456 5.8045 6.0798 6.1259 6.1341 6.1337 6.1497 6.1600 6.1600 6.2010 8.1794 8.2668 0.1494 0.2182 0.0039 2.4688 1.3603 0.6355 0.5080 0.1028 0.1139 0.6262 0.1177 3.1672 2.4035 2.2426 1.6927 11.3584 3.6852 19.2351 85.2200 7.0475 7.7039 9.0023 36.1267 94.5262 2.3311 63.4548 25.3414 1.6977 1.2053 3.7723 6.1487 3.1346 2.7846 9.3897 9.8199 12.5960 23.9965 2.3145 5.8985 24.1333 2.7662 11.9663 3.3214 87.0424 22.7607 83.3808 5.1718 19.5492 39.7389 50.4576 0.1377 15.5380 19.4078 38.8606 8.2701 1.5356 4.8228 5.4145 3.6907 20.0235 9.0084 19.8427 12.3047 426.1039 449.1582 20.0838 32.9416 40.0855 9.2629 24.0261 5.3846 14.9128 13.0987 34.6683 45.5264 38.5950 62.6314 8.0035 19.9506 68.3818 32.9616 8 8 7 7 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 -0.02 -0.17 -0.05 -0.01 0.35 0.07 0.02 -0.13 -0.05 -0.02 0.09 0.01 0.01 -0.09 -0.02 0.08 -0.04 0.02 -0.07 -0.03 -0.03 -0.01 -0.07 -0.03 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