Gaussian 09 GINC-KIMIK2019 CBGUSER 000244355 EM64L-G09RevD.01 24-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 274.1641999999998 0 1 AuxInfo=1/0/N:18,19,16,17,11,12,20,15,9,10,7,8,13,14,21,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:34OO1O1OO1NCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s9;s10s11;s2s6s7;s3s6s8;s6;s15;s15;s16;s17;s18s19;s4s5s20;s7;s8;s9;s10;s11;s11;s12;s12;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30237.inp" -scrdir="/scratch/" chk=000244355.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 000244355 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R34 R35 R36 R37 1 1 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 15 15 16 16 17 17 18 18 19 19 20 9 10 13 14 21 34 21 13 14 15 8 9 13 22 10 14 23 11 24 12 25 12 26 27 28 29 16 17 18 30 19 31 20 32 20 33 21 1.4637 1.4637 1.2018 1.2016 1.3823 0.9946 1.2111 1.4471 1.4476 1.4429 1.5583 1.5631 1.5224 1.1078 1.5632 1.522 1.1081 1.5497 1.0942 1.5498 1.0943 1.5522 1.103 1.0987 1.0986 1.1031 1.4091 1.4081 1.3917 1.0942 1.3926 1.0946 1.4059 1.0952 1.4041 1.0951 1.4724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 9 21 13 13 14 8 8 8 9 9 13 7 7 7 10 10 14 1 1 1 7 7 11 1 1 1 8 8 12 9 9 9 12 12 26 10 10 10 11 11 28 2 2 6 3 3 6 6 6 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 4 4 5 1 4 6 6 6 7 7 7 7 7 7 8 8 8 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 34 14 15 15 9 13 22 13 22 22 10 14 23 14 23 23 7 11 24 11 24 24 8 12 25 12 25 25 12 26 27 26 27 27 11 28 29 28 29 29 6 7 7 6 8 8 16 17 17 18 30 30 19 31 31 20 32 32 20 33 33 19 21 21 5 20 20 97.9713 111.9837 111.7869 124.1639 123.9829 101.9973 105.9682 113.7385 112.37 112.3723 110.0487 102.023 106.0034 113.6804 112.6033 112.2615 109.9469 101.178 101.8437 108.0487 108.4633 116.6935 118.1416 101.2592 101.802 108.0417 108.3818 116.7042 118.1842 102.2405 110.5877 113.2427 111.3067 112.6598 106.8744 102.2207 113.2682 110.5698 112.6767 111.3043 106.8715 124.7277 127.1822 108.0786 124.6631 127.2506 108.073 119.6733 120.0187 120.3066 119.5997 120.9565 119.4369 119.6434 120.9367 119.4178 120.2754 120.2161 119.5085 120.2558 120.1971 119.5471 119.9185 118.4639 121.6175 118.7845 111.6741 129.5414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 34 34 14 14 15 15 13 13 15 15 13 13 14 14 9 9 9 13 13 13 22 22 22 8 8 8 13 13 13 22 22 22 8 8 9 9 22 22 7 7 7 14 14 14 23 23 23 7 7 10 10 23 23 1 1 1 7 7 7 24 24 24 1 1 1 8 8 8 25 25 25 9 9 9 26 26 26 27 27 27 6 6 17 17 6 6 16 16 15 15 30 30 15 15 31 31 16 16 32 32 17 17 33 33 18 18 19 19 1 1 1 1 1 1 4 4 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 10 10 10 21 21 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 7 11 24 8 12 25 5 20 2 7 2 7 3 8 3 8 16 17 16 17 10 14 23 10 14 23 10 14 23 1 11 24 1 11 24 1 11 24 2 6 2 6 2 6 1 12 25 1 12 25 1 12 25 3 6 3 6 3 6 12 26 27 12 26 27 12 26 27 11 28 29 11 28 29 11 28 29 10 28 29 10 28 29 10 28 29 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 19 21 19 21 18 21 18 21 4 5 4 5 56.6229 -55.1717 179.7156 -56.4616 55.2587 -179.6054 0.0974 -179.9558 -177.9822 3.1769 -0.8463 -179.6871 178.4228 -2.8216 1.2807 -179.9637 160.3637 -19.2233 -22.8439 157.5692 0.2557 118.2832 -120.8317 -117.4873 0.5402 121.4252 121.4903 -120.4822 0.4028 -34.2541 72.3969 -151.1807 78.7996 -174.5495 -38.127 -156.43 -49.779 86.6435 179.0 -2.1957 68.4168 -112.7789 -57.6225 121.1818 33.8237 -72.7896 150.8008 -79.3798 174.0069 37.5973 155.8897 49.2764 -87.1332 -179.9839 1.302 -69.2432 112.0427 56.7463 -121.9678 33.3541 -85.2446 154.8351 -72.8369 168.5644 48.6441 151.4645 32.8658 -87.0545 -33.5852 -155.0872 84.9918 72.6526 -48.8495 -168.7705 -151.6791 86.8188 -33.1022 0.1371 122.045 -117.9183 118.2255 -119.8665 0.1702 -121.744 0.1639 120.2007 -179.5211 1.4405 0.0646 -178.9738 179.3744 -0.0952 -0.2098 -179.6795 0.1593 -179.8803 179.2124 -0.8272 0.1309 -179.9446 179.6086 -0.4668 -0.2383 179.8136 179.801 -0.1471 0.0915 -179.9621 -179.8336 0.1128 179.3769 -0.6836 -0.5703 179.3692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9890 LenP2D= 32247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.56D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00525 0.00664 0.00802 0.01096 0.01131 0.01726 0.01774 0.01814 0.01926 0.01995 0.02047 0.02059 0.02093 0.02101 0.02114 0.02129 0.02137 0.02769 0.03053 0.03219 0.03461 0.03819 0.04243 0.04739 0.05030 0.05107 0.05348 0.05426 0.05661 0.05942 0.06069 0.06538 0.06558 0.07260 0.07520 0.07591 0.08619 0.09365 0.10283 0.11040 0.13609 0.15804 0.15881 0.15999 0.16014 0.16088 0.16708 0.19732 0.21658 0.22008 0.22322 0.23080 0.23968 0.24729 0.24862 0.24991 0.25005 0.25015 0.25228 0.25569 0.25835 0.26861 0.27687 0.28966 0.29544 0.30422 0.30488 0.30921 0.32814 0.32868 0.33341 0.33350 0.33829 0.33854 0.34218 0.34238 0.34310 0.34329 0.34386 0.34484 0.35314 0.35841 0.38166 0.40115 0.41751 0.44403 0.44643 0.45215 0.45673 0.47573 0.48331 0.49024 0.80237 1.00529 1.03950 RFO step: Lambda=-9.56062837D-08. 1 2 0.00052782 0.00000015 0.00000012 0.00000011 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 R34 R35 R36 R37 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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.82511 2.82429 2.36422 2.36399 2.65523 1.87937 2.37215 2.70767 2.70833 2.72138 2.94114 2.95802 2.88602 2.08208 2.96125 2.88413 2.08205 2.93590 2.07401 2.93458 2.07380 2.97397 2.08221 2.08585 2.08569 2.08215 2.68109 2.68006 2.65587 2.06249 2.65790 2.06224 2.68003 2.06833 2.67958 2.06552 2.80766 1.66706 1.89581 1.95118 2.16719 2.16450 1.78186 1.84071 2.01608 1.95500 1.95633 1.90916 1.78215 1.84235 2.01439 1.95819 1.95224 1.91021 1.76970 1.79511 1.90863 1.90434 2.00914 2.04409 1.77439 1.79288 1.90843 1.90082 2.00930 2.04553 1.77884 1.92234 1.96013 1.94040 1.97252 1.88868 1.77735 1.96167 1.92113 1.97299 1.93974 1.88983 2.18839 2.19942 1.89538 2.18827 2.19986 1.89494 2.09081 2.09130 2.10107 2.08664 2.09820 2.09826 2.08850 2.09676 2.09788 2.10216 2.10779 2.07323 2.09973 2.10064 2.08280 2.08826 2.06344 2.13149 2.12037 1.96531 2.19751 1.00152 -0.96834 3.13060 -0.99197 0.97496 -3.12369 0.00112 -3.14054 -3.13457 0.00553 -0.01902 3.12108 3.13342 0.00731 0.01782 -3.10828 2.51683 -0.62692 -0.65393 2.48550 0.01498 2.06469 -2.10676 -2.03044 0.01927 2.13100 2.14249 -2.09099 0.02075 -0.62802 1.25796 -2.68574 1.33340 -3.06381 -0.72431 -2.79603 -0.91005 1.42944 3.12448 -0.01561 1.20004 -1.94005 -0.98004 2.16306 0.60292 -1.28145 2.66347 -1.36183 3.03699 0.69872 2.76690 0.88254 -1.45573 3.14055 -0.01666 -1.21554 1.91043 0.96230 -2.19491 0.59502 -1.46584 2.71098 -1.27371 2.94861 0.84224 2.68802 0.62716 -1.47921 -0.61146 -2.72784 1.44733 1.26032 -0.85606 -2.96408 -2.70340 1.46340 -0.64461 0.00953 2.11803 -2.03587 2.05742 -2.11726 0.01203 -2.09782 0.01068 2.13997 3.13795 0.01111 -0.00147 -3.12831 3.14066 0.00824 -0.00310 -3.13553 0.00458 -3.14025 3.13142 -0.01341 0.00458 3.14097 3.13700 -0.00980 -0.00312 3.13892 -3.14154 0.00050 -0.00151 3.13962 -3.13795 0.00318 -3.14130 0.00022 0.00075 -3.14092 0.00000 -0.00002 0.00007 0.00006 0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00009 -0.00007 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00005 0.00002 0.00002 -0.00008 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00022 0.00002 -0.00004 0.00011 -0.00006 -0.00012 0.00003 0.00007 0.00002 0.00016 -0.00023 -0.00019 0.00016 0.00019 0.00024 0.00024 -0.00015 -0.00014 -0.00007 -0.00002 -0.00010 -0.00005 0.00005 0.00001 0.00004 0.00000 -0.00003 0.00007 -0.00008 0.00003 0.00004 -0.00007 0.00008 -0.00003 -0.00006 -0.00010 0.00004 0.00001 0.00000 -0.00007 0.00007 0.00006 0.00007 0.00004 0.00003 0.00002 -0.00004 -0.00009 -0.00004 -0.00007 0.00001 0.00002 0.00000 -0.00006 0.00001 0.00006 0.00000 0.00008 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00005 -0.00006 0.00003 -0.00006 0.00028 -0.00021 0.00000 -0.00002 0.00000 0.00003 0.00007 -0.00008 -0.00004 0.00000 0.00002 0.00010 -0.00001 -0.00006 0.00001 0.00004 0.00005 0.00003 -0.00004 -0.00007 0.00006 0.00004 0.00006 0.00000 -0.00003 -0.00009 -0.00003 -0.00004 -0.00001 -0.00004 0.00003 0.00008 -0.00003 -0.00001 -0.00003 0.00004 -0.00005 0.00008 0.00007 -0.00009 0.00002 -0.00012 0.00005 0.00006 -0.00022 0.00023 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00002 -0.00002 0.00004 -0.00007 0.00006 0.00001 0.00003 -0.00002 0.00002 0.00001 0.00004 -0.00001 -0.00008 0.00010 -0.00026 -0.00053 0.00031 0.00004 0.00015 0.00063 -0.00043 0.00005 0.00010 -0.00039 0.00074 0.00025 0.00008 0.00017 0.00011 0.00005 0.00014 0.00008 0.00016 0.00025 0.00019 -0.00008 -0.00002 -0.00013 -0.00009 -0.00003 -0.00013 -0.00012 -0.00006 -0.00016 -0.00005 0.00022 -0.00006 0.00021 -0.00011 0.00016 -0.00003 -0.00010 0.00006 -0.00004 -0.00011 0.00005 -0.00003 -0.00010 0.00006 0.00003 -0.00046 0.00002 -0.00046 0.00003 -0.00045 0.00000 0.00008 0.00002 -0.00004 0.00004 -0.00003 0.00005 0.00012 0.00006 -0.00006 -0.00008 -0.00015 0.00002 0.00000 -0.00007 -0.00012 -0.00014 -0.00020 0.00002 0.00001 0.00010 -0.00005 -0.00007 0.00002 0.00004 0.00002 0.00011 -0.00024 -0.00023 0.00025 0.00026 0.00028 0.00026 -0.00021 -0.00023 -0.00012 -0.00006 -0.00013 -0.00007 0.00003 0.00001 0.00005 0.00003 -0.00006 0.00006 -0.00011 0.00000 0.00010 -0.00002 0.00012 0.00000 -0.00016 0.00002 -0.00004 0.00014 2.82511 2.82422 2.36429 2.36405 2.65530 1.87941 2.37218 2.70769 2.70829 2.72128 2.94110 2.95795 2.88603 2.08210 2.96125 2.88407 2.08206 2.93596 2.07401 2.93466 2.07380 2.97395 2.08220 2.08585 2.08569 2.08214 2.68108 2.68009 2.65585 2.06252 2.65791 2.06222 2.68005 2.06832 2.67957 2.06551 2.80770 1.66700 1.89584 1.95112 2.16747 2.16430 1.78186 1.84069 2.01608 1.95503 1.95639 1.90908 1.78211 1.84235 2.01442 1.95829 1.95223 1.91016 1.76971 1.79515 1.90868 1.90438 2.00910 2.04402 1.77445 1.79292 1.90849 1.90082 2.00927 2.04544 1.77881 1.92230 1.96012 1.94036 1.97255 1.88876 1.77732 1.96166 1.92109 1.97303 1.93969 1.88991 2.18845 2.19933 1.89540 2.18815 2.19991 1.89500 2.09060 2.09153 2.10106 2.08665 2.09817 2.09827 2.08850 2.09678 2.09787 2.10217 2.10776 2.07325 2.09975 2.10060 2.08283 2.08824 2.06342 2.13153 2.12030 1.96537 2.19752 1.00155 -0.96836 3.13062 -0.99196 0.97499 -3.12370 0.00105 -3.14044 -3.13483 0.00500 -0.01871 3.12112 3.13357 0.00794 0.01740 -3.10823 2.51693 -0.62731 -0.65319 2.48575 0.01506 2.06486 -2.10665 -2.03039 0.01941 2.13109 2.14265 -2.09073 0.02094 -0.62811 1.25793 -2.68586 1.33331 -3.06384 -0.72445 -2.79615 -0.91011 1.42927 3.12443 -0.01539 1.19998 -1.93984 -0.98015 2.16322 0.60289 -1.28155 2.66353 -1.36187 3.03688 0.69878 2.76687 0.88244 -1.45567 3.14058 -0.01711 -1.21552 1.90997 0.96233 -2.19536 0.59502 -1.46577 2.71099 -1.27376 2.94864 0.84222 2.68807 0.62728 -1.47915 -0.61152 -2.72792 1.44718 1.26033 -0.85606 -2.96415 -2.70352 1.46327 -0.64482 0.00955 2.11803 -2.03577 2.05737 -2.11733 0.01205 -2.09778 0.01070 2.14009 3.13772 0.01089 -0.00122 -3.12804 3.14094 0.00850 -0.00331 -3.13576 0.00446 -3.14031 3.13129 -0.01348 0.00461 3.14097 3.13705 -0.00977 -0.00318 3.13898 3.14153 0.00050 -0.00140 3.13960 -3.13782 0.00318 -3.14147 0.00024 0.00071 -3.14078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000015 0.002204 0.000528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.101751e-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 R34 R35 R36 R37 1 1 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 15 15 16 16 17 17 18 18 19 19 20 9 10 13 14 21 34 21 13 14 15 8 9 13 22 10 14 23 11 24 12 25 12 26 27 28 29 16 17 18 30 19 31 20 32 20 33 21 1.495 1.4946 1.2511 1.251 1.4051 0.9945 1.2553 1.4328 1.4332 1.4401 1.5564 1.5653 1.5272 1.1018 1.567 1.5262 1.1018 1.5536 1.0975 1.5529 1.0974 1.5738 1.1019 1.1038 1.1037 1.1018 1.4188 1.4182 1.4054 1.0914 1.4065 1.0913 1.4182 1.0945 1.418 1.093 1.4857 -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|-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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 9 21 13 13 14 8 8 8 9 9 13 7 7 7 10 10 14 1 1 1 7 7 11 1 1 1 8 8 12 9 9 9 12 12 26 10 10 10 11 11 28 2 2 6 3 3 6 6 6 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 4 4 5 1 4 6 6 6 7 7 7 7 7 7 8 8 8 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 34 14 15 15 9 13 22 13 22 22 10 14 23 14 23 23 7 11 24 11 24 24 8 12 25 12 25 25 12 26 27 26 27 27 11 28 29 28 29 29 6 7 7 6 8 8 16 17 17 18 30 30 19 31 31 20 32 32 20 33 33 19 21 21 5 20 20 95.5157 108.6221 111.7944 124.1707 124.0169 102.0932 105.4649 115.5131 112.0135 112.0893 109.387 102.1098 105.5591 115.4163 112.1962 111.8553 109.447 101.3964 102.8523 109.3566 109.1108 115.1151 117.1178 101.6651 102.7244 109.3452 108.909 115.1246 117.2004 101.9198 110.1422 112.3072 111.1768 113.0171 108.2134 101.8348 112.3956 110.0725 113.0439 111.1386 108.2794 125.3853 126.0174 108.5973 125.3786 126.0426 108.5722 119.7948 119.8225 120.3826 119.5554 120.218 120.2212 119.6624 120.1355 120.1999 120.4451 120.7673 118.7874 120.3055 120.3579 119.3359 119.6482 118.2263 122.1255 121.488 112.6041 125.9079 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 10 10 10 9 9 9 34 34 14 14 15 15 13 13 15 15 13 13 14 14 9 9 9 13 13 13 22 22 22 8 8 8 13 13 13 22 22 22 8 8 9 9 22 22 7 7 7 14 14 14 23 23 23 7 7 10 10 23 23 1 1 1 7 7 7 24 24 24 1 1 1 8 8 8 25 25 25 9 9 9 26 26 26 27 27 27 6 6 17 17 6 6 16 16 15 15 30 30 15 15 31 31 16 16 32 32 17 17 33 33 18 18 19 1 1 1 1 1 1 4 4 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 10 10 10 21 21 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 7 11 24 8 12 25 5 20 2 7 2 7 3 8 3 8 16 17 16 17 10 14 23 10 14 23 10 14 23 1 11 24 1 11 24 1 11 24 2 6 2 6 2 6 1 12 25 1 12 25 1 12 25 3 6 3 6 3 6 12 26 27 12 26 27 12 26 27 11 28 29 11 28 29 11 28 29 10 28 29 10 28 29 10 28 29 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 19 21 19 21 18 21 18 21 4 5 4 57.3829 -55.4816 179.37 -56.8357 55.8609 -178.9743 0.0642 -179.9397 -179.5976 0.317 -1.0898 178.8248 179.5316 0.419 1.0211 -178.0915 144.204 -35.9197 -37.4677 142.4086 0.8585 118.2982 -120.7082 -116.3358 1.1039 122.0975 122.7556 -119.8046 1.1889 -35.9831 72.0755 -153.8813 76.3982 -175.5432 -41.5001 -160.2009 -52.1423 81.9009 179.0197 -0.8943 68.7572 -111.1568 -56.1521 123.934 34.5445 -73.4218 152.6056 -78.027 174.0066 40.034 158.5319 50.5656 -83.407 179.9404 -0.9544 -69.6456 109.4596 55.1356 -125.7592 34.0921 -83.9867 155.3275 -72.9784 168.9428 48.257 154.0122 35.9334 -84.7524 -35.0341 -156.2935 82.9259 72.2108 -49.0486 -169.8292 -154.8937 83.8469 -36.9337 0.5457 121.354 -116.6467 117.8817 -121.3101 0.6892 -120.1961 0.6121 122.6114 179.7914 0.6368 -0.0842 -179.2388 179.9467 0.472 -0.1778 -179.6525 0.2623 -179.923 179.4169 -0.7685 0.2623 179.9642 179.7366 -0.5615 -0.1788 179.8467 180.0029 0.0284 -0.0863 179.8872 -179.7912 0.1823 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.1641999999998 AuxInfo=1/0/N:18,19,16,17,11,12,20,15,9,10,7,8,13,14,21,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:34OO1O1OO1NCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s9;s10s11;s2s6s7;s3s6s8;s6;s15;s15;s16;s17;s18s19;s4s5s20;s7;s8;s9;s10;s11;s11;s12;s12;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.831232 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4.212221 3.709072 2.902060 3.755983 6.134828 5.879226 7.165850 6.839274 8.465141 8.274096 4.923183 4.420150 2.440338 1.405423 2.829318 0.000000 6.247565 4.215379 5.196120 2.781519 3.711372 3.757685 5.872193 6.122673 6.546519 6.847442 8.047746 8.225315 4.419680 4.917366 2.442122 2.831866 1.406502 2.451840 0.000000 7.067257 5.198257 5.191602 2.405516 2.443529 4.263999 6.585754 6.582761 7.442397 7.421617 8.868815 8.858659 5.205942 5.202789 2.823908 2.450812 2.449829 1.418211 1.417971 0.000000 8.494373 6.571435 6.534518 1.405088 1.255290 5.749086 8.066478 8.055357 8.900691 8.868825 10.341649 10.324176 6.668033 6.649933 4.309071 3.792114 3.824531 2.492368 2.541401 1.485748 0.000000 3.343841 2.800409 4.422852 9.265139 9.489012 3.165795 1.101791 2.261300 2.227391 3.248531 2.747609 3.402196 2.159501 3.249463 4.489527 5.422193 5.186410 6.727727 6.540255 7.216448 8.678354 0.000000 3.342057 4.439573 2.795207 9.535849 9.268972 3.177231 2.260130 1.101775 3.231867 2.225963 3.361881 2.729096 3.263427 2.159384 4.501545 4.963619 5.648100 6.367419 6.913734 7.228127 8.678203 2.503903 0.000000 2.127718 2.958544 5.341577 9.156080 9.924228 3.868400 2.261216 3.402328 1.097520 3.221109 2.274361 3.418903 2.768264 4.197324 4.978157 6.280427 5.078708 7.413268 6.432894 7.488091 8.900013 2.779263 4.250467 0.000000 2.127113 5.301946 2.968200 9.539277 9.507185 3.840647 3.399255 2.262781 3.220980 1.097409 3.420460 2.274601 4.165682 2.764739 4.941345 5.560275 5.781279 6.804260 6.988875 7.442779 8.833671 4.263071 2.787190 4.143675 0.000000 2.830452 5.253036 6.236104 11.433342 11.980994 5.591575 3.498784 3.987218 2.192431 3.173602 1.101856 2.223432 4.728985 5.296038 6.910476 8.026640 7.299555 9.297802 8.682516 9.597976 11.049169 3.725566 4.429139 2.511758 4.024492 0.000000 3.344523 4.736064 5.801127 11.279487 11.622142 5.095312 2.719321 3.330487 2.221233 3.208677 1.103786 2.247997 4.152814 4.784596 6.500973 7.496885 7.095372 8.835540 8.500062 9.288139 10.767172 2.462873 3.450862 2.815956 4.240721 1.786813 0.000000 3.345583 5.829823 4.714390 11.478772 11.432324 5.100862 3.361750 2.722601 3.219052 2.221646 2.248265 1.103701 4.806681 4.145604 6.501529 7.173843 7.418797 8.560867 8.768436 9.282838 10.750892 3.514976 2.448100 4.248596 2.811824 2.991674 2.437399 0.000000 2.816647 6.218241 5.255706 11.606153 11.784048 5.580905 3.994241 3.498152 3.165656 2.190901 2.222927 1.101828 5.283424 4.728574 6.894244 7.717767 7.588467 9.027325 8.920409 9.575112 11.015552 4.464424 3.715802 4.009041 2.515329 2.369182 2.997749 1.787466 0.000000 5.671091 4.740444 2.433260 5.830142 4.969524 2.701136 4.814653 4.213959 6.024407 5.335301 7.076528 6.676477 4.015473 2.792099 2.182382 1.091422 3.450373 2.170385 3.923243 3.440556 4.661956 5.340347 4.467470 6.551865 5.309851 8.025090 7.365688 6.773155 7.485045 0.000000 4.484661 2.425078 4.726618 4.828388 5.848451 2.699650 4.187152 4.786148 4.602134 5.352148 6.147871 6.566205 2.779881 4.001550 2.180896 3.449798 1.091288 3.920590 2.171020 3.439701 4.709171 4.902414 5.726288 4.334875 5.719529 6.687542 6.623008 7.226186 7.252657 4.351630 0.000000 7.658199 6.210597 4.702568 4.051865 2.569033 4.648450 6.994072 6.596771 8.089709 7.586098 9.319258 9.016740 5.869570 5.115814 3.439771 2.178752 3.923646 1.094510 3.436291 2.168935 2.670985 7.541801 6.960305 8.407765 7.470169 10.190010 9.662970 9.218090 9.764186 2.514712 5.014925 0.000000 6.822458 4.696018 6.195773 2.417315 4.014927 4.644089 6.575788 6.969055 7.093332 7.590301 8.632302 8.928480 5.105598 5.855742 3.436959 3.924825 2.174142 3.438764 1.093024 2.173476 2.760506 7.237121 7.819507 6.825797 7.756782 9.171835 9.107184 9.547766 9.579696 5.016198 2.507872 4.331562 0.000000 9.917248 7.855405 8.372009 0.994522 2.381769 7.408224 9.619878 9.760055 10.309403 10.476458 11.812644 11.917882 8.158879 8.413624 5.988770 5.687751 5.178262 4.443551 3.772070 3.258237 1.963616 10.234968 10.461947 10.148372 10.457575 12.423795 12.268293 12.434237 12.564606 6.606157 5.819294 4.593075 3.381058 0.000000 0.9760338 0.1406839 0.1309496 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= 224 225 225 225 225 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9885 LenP2D= 32171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.22D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 225 225 225 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1008.60823260951 -1008.34030938797 0.267923221542 -1008.90968750435 -0.569378116375 -1009.01018212084 -0.100494616498 -1009.03278584301 -0.022603722161 -1009.03833568283 -0.005549839828 -1009.03897710532 -0.000641422489 -1009.03904012211 -0.000063016786 -1009.03904639650 -0.000006274392 -1009.03913228184 -0.000085885342 -1009.03913222260 0.000000059241 -1009.03913254146 -0.000000318862 -1009.03913262570 -0.000000084237 -1009.03913265143 -0.000000025724 -1009.03913265322 -0.000000001789 -1009.03913265326 -0.000000000043 -1009.03913265326 -0.000000000005 -1009.03913265 17 1.005314308230e+03 -5.622607206513e+03 1.976153797142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.09794578e+00 -3.91404035e-01 -5.98437868e-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 34 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011032217 -0.003151416 0.023592124 0.020385559 -0.071982677 -0.005133122 0.020206748 0.070828052 0.014224929 0.002155348 -0.029674969 0.007943940 0.033909324 0.061844081 -0.012241714 -0.002269320 -0.000582266 0.002880779 -0.003808600 0.000490792 -0.004845068 -0.003852477 0.000831166 -0.004759424 -0.002877986 -0.000894009 -0.005687090 -0.003035177 0.002378347 -0.005194683 -0.006552607 -0.010459903 -0.000330393 -0.006738385 0.010260605 0.002649147 -0.017677329 0.072801447 0.001587772 -0.017782129 -0.070816195 -0.016428760 -0.015929668 0.000451897 -0.002250971 -0.004562012 0.012520153 -0.004774774 -0.005747974 -0.012512690 0.003998991 0.006283236 0.006921775 -0.001052474 0.005290750 -0.009126896 0.002835556 0.005378952 0.004090301 -0.000342823 -0.021765622 -0.040244062 0.007956863 0.002297001 -0.000902319 0.003417887 0.002319931 -0.000053452 0.003593425 -0.000494930 -0.003237275 -0.002921586 -0.000525907 0.003826962 -0.001966372 0.001366601 0.000133760 0.000952007 0.000632585 -0.001314210 -0.003644649 0.000659585 0.002282169 -0.003164191 0.001434484 -0.000408066 0.000882295 0.001119277 -0.003662449 0.000780682 0.001639621 0.003972022 -0.000827547 0.000731371 -0.000814539 0.000153943 -0.000422620 0.001847484 -0.000417835 -0.002799847 0.004356382 -0.001466859 0.072801447 0.017977658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1009.05494589908 -1009.05495921501 -0.000013315934 -1009.05495920005 0.000000014960 -1009.05495927154 -0.000000071488 -1009.05495930383 -0.000000032290 -1009.05495930877 -0.000000004942 -1009.05495930905 -0.000000000276 -1009.05495930905 -0.000000000002 -1009.05495931 8 1.004420021713e+03 -5.600467202758e+03 1.965611200559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811372 -18.784949 -18.777887 -18.777855 -18.765962 -14.082544 -10.039298 -10.037582 -10.037498 -9.976895 -9.976760 -9.974913 -9.947973 -9.947892 -9.935669 -9.924753 -9.924552 -9.924177 -9.923730 -9.922746 -9.922557 -1.016250 -1.000924 -0.982198 -0.971296 -0.935367 -0.900323 -0.803963 -0.771509 -0.730513 -0.710660 -0.703343 -0.696813 -0.629658 -0.628752 -0.587924 -0.572783 -0.555941 -0.542649 -0.539282 -0.521666 -0.497343 -0.480870 -0.471818 -0.445279 -0.440337 -0.428593 -0.425438 -0.414981 -0.405129 -0.400963 -0.399206 -0.393582 -0.391158 -0.386811 -0.380190 -0.369157 -0.366602 -0.353421 -0.342507 -0.340764 -0.336702 -0.334212 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-0.00097 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S 1.13253 0.85920 0.95647 0.92895 1.30951 0.94327 1.11772 0.46720 0.18225 0.34122 1.13253 0.85913 0.97811 0.85780 1.29097 1.06758 1.01555 0.39050 0.23604 0.35962 1.13253 0.85913 0.97834 0.85721 1.29371 1.07591 1.00421 0.38998 0.24303 0.35131 1.13236 0.85938 0.95260 0.89272 1.06111 1.15020 1.23422 0.28379 0.39066 0.48289 1.13254 0.85915 0.97600 0.85724 1.20552 1.11372 1.05378 0.35004 0.32148 0.37956 1.15926 0.83088 0.82827 0.74700 0.97762 0.99113 1.10339 0.12953 0.10181 0.43428 1.17429 0.81397 0.72415 0.61896 0.87189 0.85564 0.91945 0.07443 0.00893 0.19105 1.17429 0.81397 0.72450 0.61451 0.87307 0.88024 0.89405 0.07372 0.08160 0.12016 1.17452 0.81393 0.74710 0.58294 0.87204 0.90719 0.74185 0.05974 0.19393 0.06021 1.17452 0.81393 0.74734 0.58082 0.87364 0.80181 0.84538 0.06107 0.11910 0.13057 1.17431 0.81422 0.72767 0.62224 0.86858 0.85561 0.93292 0.11238 0.12072 0.21086 1.17431 0.81422 0.72789 0.62069 0.86750 0.86020 0.92933 0.11047 0.11816 0.21881 1.17459 0.81389 0.79535 0.27645 0.90275 0.83989 0.72312 0.13008 0.08346 0.14192 1.17459 0.81387 0.79528 0.27775 0.90298 0.83598 0.72663 0.12739 0.08256 0.15095 1.17438 0.81408 0.76511 0.31545 0.79345 0.94422 0.83296 -0.13477 -0.13542 0.12093 1.17436 0.81403 0.75339 0.55468 0.92278 0.91077 0.78988 0.03418 0.15666 0.22717 1.17436 0.81403 0.75366 0.55283 0.93341 0.90800 0.78119 0.05281 0.14644 0.20583 1.17440 0.81399 0.75389 0.58047 0.93075 0.90748 0.76858 0.09459 0.14272 0.19325 1.17439 0.81398 0.75342 0.58335 0.92291 0.91004 0.77438 0.03709 0.15241 0.21072 1.17433 0.81398 0.75549 0.44585 0.88139 0.91050 0.82499 -0.07324 -0.15846 0.15984 1.17464 0.81386 0.80695 0.23503 0.92349 0.78123 0.73556 0.14306 0.11125 0.16418 0.50993 0.21083 0.51024 0.21376 0.51576 0.20474 0.51560 0.20203 0.51375 0.23723 0.51344 0.27514 0.51344 0.27501 0.51374 0.23659 0.51097 0.21413 0.51079 0.21257 0.50968 0.21661 0.51086 0.21233 0.47223 0.14230 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 34 O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.238318 -0.187837 -0.185362 -0.439936 -0.249032 -0.303172 -0.252750 -0.250094 -0.153455 -0.148190 -0.439516 -0.441567 0.118506 0.112019 0.509605 -0.337896 -0.322567 -0.360102 -0.332702 0.265335 0.110746 0.279232 0.275995 0.279505 0.282366 0.249019 0.211419 0.211555 0.249672 0.274895 0.276644 0.273709 0.276810 0.385466 0.00000 -2.02627937e+00 -3.18621581e-01 -4.52947310e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1503 -0.8099 -1.1513 5.3392 -99.5350 -128.8520 -121.6581 -10.8366 10.1349 -5.5477 17.1467 -12.1703 -4.9764 -10.8366 10.1349 -5.5477 -77.7337 -3.6171 -8.4497 0.1785 -71.1462 24.9495 8.0275 10.8170 9.4814 -8.4268 -7899.8432 -1149.1368 -441.3742 -573.7073 303.5464 16.6158 -31.1818 27.8797 27.0385 -1608.0140 -1484.4415 -243.1634 -11.9145 -20.2731 -16.2941 0 -1009.0549593 9.448E-9 2.502E-5 12.7481511,-9.0483125,-3.6998386,-8.0567286,7.535051,-4.1246083 C01 [X(C15H13N1O5)] -2.0262794 -0.3186216 -0.4529473 @ 0.000003664 0.000025040 0.000009202 0.000004540 -0.000071598 -0.000007190 0.000047235 0.000039294 0.000028201 0.000012637 -0.000011076 0.000009413 0.000022243 -0.000002602 0.000005530 0.000052520 -0.000004089 0.000042545 -0.000028779 -0.000012692 0.000044092 0.000019879 -0.000004861 0.000026680 0.000022577 0.000033901 -0.000005156 0.000027173 -0.000054823 0.000006355 -0.000027276 0.000003561 -0.000002856 -0.000034866 0.000008819 -0.000009518 -0.000028718 0.000106054 -0.000018163 -0.000040452 -0.000062989 -0.000099886 -0.000035096 -0.000006575 -0.000019585 -0.000003078 -0.000008716 0.000016379 0.000023248 -0.000005446 0.000014895 -0.000012304 0.000000034 -0.000006576 0.000000481 0.000011792 -0.000000340 -0.000009520 -0.000012959 0.000002087 -0.000043822 0.000002024 -0.000031572 0.000006589 -0.000002412 -0.000009856 0.000004445 0.000007944 -0.000000397 -0.000006383 0.000002578 -0.000000973 -0.000004414 0.000007520 -0.000006286 0.000004965 0.000011020 0.000011110 0.000002933 0.000005171 0.000002733 0.000005475 0.000001305 -0.000000257 0.000006289 -0.000004824 0.000004267 -0.000012037 0.000009648 -0.000006740 0.000005674 0.000003604 0.000003331 -0.000002126 -0.000002770 -0.000005690 -0.000006646 -0.000002614 0.000001228 0.000022949 -0.000008263 0.000002993 274.1641999999998 AuxInfo=1/0/N:18,19,16,17,11,12,20,15,9,10,7,8,13,14,21,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:34OO1O1OO1NCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s9;s10s11;s2s6s7;s3s6s8;s6;s15;s15;s16;s17;s18s19;s4s5s20;s7;s8;s9;s10;s11;s11;s12;s12;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000244355 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.1641999999998 0 1 AuxInfo=1/0/N:18,19,16,17,11,12,20,15,9,10,7,8,13,14,21,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:34OO1O1OO1NCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s9;s10s11;s2s6s7;s3s6s8;s6;s15;s15;s16;s17;s18s19;s4s5s20;s7;s8;s9;s10;s11;s11;s12;s12;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30896.inp" -scrdir="/scratch/" chk=000244355-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 000244355 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000197 0.000049 0.035899 0.011869 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.613516e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1621.3810474960 236 556 236 75 75 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 34 34 34 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 0 274.1641999999998 AuxInfo=1/0/N:18,19,16,17,11,12,20,15,9,10,7,8,13,14,21,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:34OO1O1OO1NCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s9;s10s11;s2s6s7;s3s6s8;s6;s15;s15;s16;s17;s18s19;s4s5s20;s7;s8;s9;s10;s11;s11;s12;s12;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.846076 0.000000 3.888127 4.716507 0.000000 8.944874 6.878680 7.516973 0.000000 9.390131 7.576515 7.001076 2.322188 0.000000 3.331746 2.386284 2.386423 6.451113 6.541395 0.000000 2.368540 2.478850 3.672251 8.639440 8.907496 2.404400 0.000000 2.374092 3.671605 2.478108 8.810386 8.750801 2.403476 1.556385 0.000000 1.494985 3.191572 4.556895 9.317152 9.834706 3.461534 1.565315 2.427621 0.000000 1.494551 4.532986 3.202206 9.523573 9.615734 3.448630 2.429238 1.567025 2.213184 0.000000 2.383688 4.586632 5.332136 10.823022 11.220135 4.726815 2.540926 2.975907 1.553612 2.427076 0.000000 2.380677 5.332870 4.581860 10.951224 11.086844 4.723892 2.990453 2.538562 2.429080 1.552911 1.573760 0.000000 3.016075 1.251090 3.571749 7.176967 7.571952 1.432838 1.527216 2.454044 2.564116 3.430730 3.912484 4.363024 0.000000 3.043510 3.571951 1.250970 7.492375 7.288043 1.433186 2.454786 1.526216 3.449511 2.567471 4.362223 3.910281 2.373163 0.000000 4.489723 2.971179 2.968261 5.044734 5.127181 1.440091 3.795962 3.794068 4.751515 4.734576 6.107084 6.100763 2.538655 2.537154 0.000000 5.571321 4.251013 2.954080 4.856283 4.306662 2.473310 4.822165 4.492886 5.921840 5.527719 7.149875 6.925690 3.740406 3.047834 1.418774 0.000000 4.918649 2.952821 4.241490 4.188017 4.890980 2.473183 4.480354 4.805757 5.149428 5.534227 6.646114 6.864134 3.043063 3.731926 1.418226 2.461636 0.000000 6.768480 5.204376 4.212221 3.709072 2.902060 3.755983 6.134828 5.879226 7.165850 6.839273 8.465141 8.274096 4.923182 4.420149 2.440338 1.405423 2.829318 0.000000 6.247565 4.215379 5.196120 2.781519 3.711372 3.757686 5.872193 6.122674 6.546519 6.847442 8.047747 8.225315 4.419680 4.917366 2.442123 2.831867 1.406503 2.451840 0.000000 7.067257 5.198257 5.191602 2.405517 2.443529 4.263999 6.585754 6.582761 7.442397 7.421616 8.868815 8.858658 5.205941 5.202788 2.823908 2.450812 2.449829 1.418210 1.417971 0.000000 8.494374 6.571435 6.534519 1.405088 1.255290 5.749086 8.066479 8.055358 8.900692 8.868825 10.341649 10.324177 6.668033 6.649934 4.309071 3.792114 3.824532 2.492369 2.541401 1.485748 0.000000 3.343841 2.800409 4.422852 9.265139 9.489013 3.165795 1.101792 2.261300 2.227390 3.248532 2.747608 3.402196 2.159501 3.249463 4.489527 5.422193 5.186410 6.727727 6.540256 7.216448 8.678355 0.000000 3.342056 4.439573 2.795207 9.535850 9.268973 3.177231 2.260130 1.101775 3.231868 2.225963 3.361881 2.729095 3.263428 2.159384 4.501545 4.963619 5.648100 6.367419 6.913735 7.228126 8.678204 2.503904 0.000000 2.127718 2.958544 5.341576 9.156080 9.924228 3.868400 2.261216 3.402328 1.097519 3.221109 2.274362 3.418903 2.768263 4.197324 4.978156 6.280426 5.078707 7.413267 6.432894 7.488091 8.900013 2.779262 4.250467 0.000000 2.127113 5.301945 2.968199 9.539277 9.507185 3.840646 3.399255 2.262781 3.220980 1.097409 3.420460 2.274601 4.165682 2.764738 4.941344 5.560274 5.781279 6.804259 6.988875 7.442779 8.833671 4.263071 2.787190 4.143675 0.000000 2.830453 5.253037 6.236104 11.433343 11.980994 5.591575 3.498784 3.987218 2.192432 3.173603 1.101856 2.223433 4.728986 5.296038 6.910477 8.026641 7.299555 9.297802 8.682516 9.597976 11.049170 3.725566 4.429140 2.511759 4.024493 0.000000 3.344522 4.736064 5.801127 11.279487 11.622142 5.095311 2.719321 3.330487 2.221232 3.208678 1.103786 2.247997 4.152814 4.784596 6.500973 7.496885 7.095371 8.835539 8.500062 9.288139 10.767172 2.462872 3.450862 2.815956 4.240721 1.786814 0.000000 3.345583 5.829823 4.714390 11.478772 11.432324 5.100862 3.361750 2.722601 3.219052 2.221647 2.248264 1.103700 4.806682 4.145604 6.501529 7.173844 7.418797 8.560867 8.768437 9.282838 10.750892 3.514976 2.448100 4.248597 2.811824 2.991674 2.437399 0.000000 2.816647 6.218241 5.255706 11.606153 11.784048 5.580904 3.994240 3.498152 3.165656 2.190901 2.222926 1.101828 5.283424 4.728573 6.894243 7.717767 7.588466 9.027324 8.920409 9.575111 11.015552 4.464423 3.715801 4.009041 2.515329 2.369181 2.997749 1.787465 0.000000 5.671090 4.740443 2.433260 5.830143 4.969524 2.701137 4.814653 4.213959 6.024407 5.335301 7.076528 6.676476 4.015473 2.792099 2.182382 1.091422 3.450373 2.170385 3.923243 3.440556 4.661957 5.340347 4.467470 6.551864 5.309851 8.025090 7.365688 6.773155 7.485045 0.000000 4.484660 2.425078 4.726618 4.828389 5.848451 2.699650 4.187151 4.786148 4.602134 5.352148 6.147871 6.566205 2.779880 4.001549 2.180896 3.449798 1.091288 3.920589 2.171020 3.439701 4.709172 4.902414 5.726288 4.334874 5.719528 6.687542 6.623007 7.226186 7.252656 4.351630 0.000000 7.658198 6.210596 4.702568 4.051865 2.569033 4.648450 6.994071 6.596771 8.089709 7.586097 9.319258 9.016739 5.869569 5.115814 3.439770 2.178751 3.923646 1.094510 3.436291 2.168934 2.670985 7.541801 6.960305 8.407764 7.470168 10.190010 9.662970 9.218090 9.764186 2.514711 5.014925 0.000000 6.822457 4.696017 6.195772 2.417316 4.014928 4.644089 6.575788 6.969056 7.093332 7.590301 8.632302 8.928480 5.105597 5.855742 3.436959 3.924824 2.174142 3.438763 1.093023 2.173477 2.760507 7.237121 7.819507 6.825796 7.756782 9.171835 9.107184 9.547766 9.579695 5.016198 2.507872 4.331562 0.000000 9.917248 7.855404 8.372009 0.994521 2.381769 7.408225 9.619878 9.760056 10.309403 10.476458 11.812644 11.917882 8.158878 8.413624 5.988770 5.687751 5.178263 4.443551 3.772070 3.258237 1.963616 10.234968 10.461947 10.148372 10.457575 12.423795 12.268293 12.434237 12.564606 6.606157 5.819294 4.593075 3.381058 0.000000 C15H13NO5 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 0 274.1641999999998 AuxInfo=1/0/N:18,19,16,17,11,12,20,15,9,10,7,8,13,14,21,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,13.3,14.3,15.3,17.1,18.1,20.1/rA:34OO1O1OO1NCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s9;s10s11;s2s6s7;s3s6s8;s6;s15;s15;s16;s17;s18s19;s4s5s20;s7;s8;s9;s10;s11;s11;s12;s12;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9760340 0.1406839 0.1309496 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= 11628 NPrTT= 60511 LenC2= 9885 LenP2D= 32171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.22D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 225 225 225 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1008.61456905576 -1008.19869968309 0.415869372669 -1008.78203816426 -0.583338481169 -1009.03825947439 -0.256221310126 -1009.04608889882 -0.007829424429 -1009.05354204605 -0.007453147230 -1009.05481212048 -0.001270074431 -1009.05493393564 -0.000121815161 -1009.05494899863 -0.000015062993 -1009.05495322961 -0.000004230971 -1009.05492450941 0.000028720201 -1009.05492416581 0.000000343599 -1009.05492483830 -0.000000672492 -1009.05492489976 -0.000000061457 -1009.05492494094 -0.000000041185 -1009.05492494240 -0.000000001459 -1009.05492494251 -0.000000000106 -1009.05492494255 -0.000000000040 -1009.05492494254 0.000000000004 -1009.05492494 19 1.004420203914e+03 -5.600467606076e+03 1.965611429724e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728718. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 4.75D+02 1.64D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.68D+02 2.57D+00. 102 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 6.91D-01 1.39D-01. 102 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 6.44D-04 3.30D-03. 88 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.35D-07 4.59D-05. 13 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 7.60D-12 1.98D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.87D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 512 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.669 1.487 169.302 8.307 -6.386 105.472 422.353 14.483 398.721 20.771 -17.736 191.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2796.300S 2018-01-24T16:08:29.000+01:00 -18.81137 -18.78495 -18.77788 -18.77786 -18.76596 -14.08253 -10.03930 -10.03758 -10.03749 -9.97690 -9.97675 -9.97491 -9.94797 -9.94789 -9.93567 -9.92475 -9.92455 -9.92417 -9.92373 -9.92275 -9.92256 -1.01625 -1.00092 -0.98220 -0.97130 -0.93537 -0.90032 -0.80396 -0.77150 -0.73051 -0.71066 -0.70334 -0.69681 -0.62966 -0.62875 -0.58792 -0.57278 -0.55594 -0.54265 -0.53928 -0.52166 -0.49734 -0.48087 -0.47182 -0.44528 -0.44034 -0.42859 -0.42544 -0.41498 -0.40513 -0.40096 -0.39920 -0.39358 -0.39116 -0.38681 -0.38019 -0.36916 -0.36660 -0.35342 -0.34251 -0.34076 -0.33670 -0.33421 -0.33136 -0.32036 -0.30514 -0.30104 -0.28456 -0.27551 -0.25454 -0.24038 -0.23549 -0.23532 -0.23158 -0.22988 -0.09936 -0.08762 -0.05173 -0.04753 0.00333 0.03420 0.03841 0.05325 0.07088 0.07890 0.08678 0.09026 0.09428 0.09971 0.10294 0.11398 0.12141 0.12938 0.13248 0.14047 0.14213 0.14692 0.15176 0.15624 0.16641 0.17004 0.17880 0.18134 0.19529 0.19822 0.20197 0.21610 0.21947 0.23312 0.24196 0.25165 0.25672 0.25976 0.26301 0.26842 0.27281 0.29039 0.29482 0.30040 0.30695 0.31404 0.31971 0.32343 0.32716 0.33144 0.34009 0.34281 0.34727 0.35448 0.35900 0.36697 0.37175 0.38071 0.38731 0.39159 0.39868 0.40261 0.40787 0.41041 0.41641 0.41911 0.42535 0.43117 0.44700 0.45226 0.46310 0.47094 0.47970 0.48287 0.49249 0.50654 0.50957 0.51601 0.55574 0.57071 0.58147 0.59015 0.60106 0.61304 0.63880 0.64313 0.65014 0.65726 0.67140 0.68214 0.69215 0.69807 0.72614 0.75613 0.77656 0.79073 0.79258 0.80934 0.82358 0.82410 0.83965 0.84694 0.85509 0.87577 0.91106 0.91454 0.92402 0.92552 0.93211 0.95101 0.96416 0.97393 1.00048 1.01372 1.02877 1.03852 1.05219 1.05645 1.07563 1.07850 1.09075 1.10384 1.12103 1.13585 1.20545 1.21591 1.21774 1.25282 1.26821 1.31663 1.36327 1.44389 1.45115 1.48254 1.52350 1.57670 1.62490 1.70859 1.72041 1.74516 22.26258 22.36385 22.44862 22.46806 22.50124 22.56095 22.56307 22.58018 22.58122 22.62327 22.63437 22.64469 22.66972 22.71562 22.76430 31.49349 41.45856 41.49118 41.53990 41.54165 41.54369 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 34 O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.238354 -0.187850 -0.185384 -0.439937 -0.249028 -0.303201 -0.252887 -0.250051 -0.153350 -0.148057 -0.439486 -0.441665 0.118571 0.112045 0.509649 -0.337893 -0.322551 -0.360092 -0.332696 0.265324 0.110742 0.279238 0.275968 0.279483 0.282351 0.249012 0.211402 0.211548 0.249693 0.274877 0.276618 0.273697 0.276799 0.385465 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N C C C C C C C C C C C C C C C -0.238354 -0.187850 -0.185384 -0.054472 -0.249028 -0.303201 0.026351 0.025917 0.126133 0.134294 0.020928 0.019576 0.118571 0.112045 0.509649 -0.063016 -0.045933 -0.086395 -0.055897 0.265324 0.110742 0.00000 -2.02707403e+00 -2.96908396e-01 -4.64955123e-01 2.76668593e+02 1.48732091e+00 1.69301913e+02 8.30656156e+00 -6.38647212e+00 1.05471740e+02 -4.6391 0.0003 0.0006 0.0007 5.3089 6.9604 32.3527 36.9709 55.9652 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2567 36.9519 55.9629 67.2901 79.8697 112.1931 145.2923 163.9982 190.5202 212.8927 223.5353 251.8665 314.1456 318.8655 381.7009 398.8094 407.1988 471.7939 488.9698 499.0465 505.7608 553.9634 580.0902 590.6950 593.6415 624.4083 629.2144 642.2570 685.2164 703.4994 754.8135 770.1542 772.6736 785.3532 790.8710 798.7497 842.9823 858.0901 863.7650 879.2801 896.6160 904.7245 925.8818 961.8359 970.0788 982.1931 984.4069 989.4798 1002.4576 1025.6824 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