Gaussian 09 GINC-KIMIK2103 CBGUSER 000158576 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 360.1458999999998 0 1 AuxInfo=1/0/N:26,24,25,20,21,22,23,14,16,15,18,19,17,12,13,3,5,4,6,7,8,10,9,11,2,1/E:(2,3)(6,7)(14,15)(21,22,23,24)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,12.3,20.1,21.1,22.1,23.1,24.1/rA:40OOOOOOO1O1O1O1O1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s8s10;s9s11;s3;s4s14;s5s14;s1s2s15;s1s16;s6s7s18;s2;s20;s12s21;s13s21;s22;s23;s24s25;s14;s15;s16;s17;s18;s3;s4;s5;s20;s20;s6;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19650.inp" -scrdir="/scratch/" chk=000158576.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000158576 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 16 16 16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 12 13 14 14 14 15 15 16 16 17 18 18 20 20 20 21 21 22 23 24 24 25 25 26 17 18 17 20 14 32 15 33 16 34 19 37 19 12 13 12 13 22 23 15 16 27 17 28 18 29 30 19 31 21 35 36 22 23 24 25 26 38 26 39 40 1.4254 1.423 1.4271 1.4191 1.4284 0.9726 1.4274 0.9726 1.4266 0.9724 1.3555 0.9809 1.222 1.2536 1.2535 1.2535 1.2535 1.4227 1.4226 1.5291 1.5289 1.0971 1.5289 1.0971 1.5236 1.0971 1.0987 1.4944 1.097 1.5005 1.0899 1.0901 1.3939 1.3938 1.3949 1.3948 1.3948 1.0871 1.3949 1.0871 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 17 17 14 15 16 19 8 8 10 9 9 11 3 3 3 15 15 16 4 4 4 14 14 17 5 5 5 14 14 18 1 1 1 2 2 15 1 1 1 16 16 19 6 6 7 2 2 2 21 21 35 20 20 22 12 12 21 13 13 21 22 22 26 23 23 26 24 24 25 1 2 3 4 5 6 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 17 17 17 20 20 20 17 17 17 32 32 32 33 33 33 34 34 34 37 37 8 8 10 10 9 9 11 11 3 3 3 16 16 16 27 27 27 3 3 3 15 15 15 27 27 27 4 4 4 14 14 14 28 28 28 5 5 5 14 14 14 29 29 29 1 1 16 16 31 31 2 2 35 35 36 36 20 20 23 23 20 20 22 22 12 12 21 21 13 13 21 21 22 22 38 38 23 23 39 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 17 17 17 18 18 18 17 17 17 20 20 20 14 14 14 15 15 15 16 16 16 19 19 22 22 22 22 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 2 15 30 16 19 31 1 15 30 21 35 36 15 16 27 14 17 28 14 18 29 7 18 21 24 21 24 21 25 21 25 4 17 28 4 17 28 4 17 28 5 18 29 5 18 29 5 18 29 1 2 30 1 2 30 1 2 30 1 19 31 1 19 31 1 19 31 6 7 6 7 6 7 22 23 22 23 22 23 12 24 12 24 13 25 13 25 26 38 26 38 26 39 26 39 25 40 25 40 24 40 24 40 179.0508 -62.0888 59.9685 62.5315 -178.4154 -63.3117 -59.6764 179.9983 60.517 180.0 50.9651 -50.5129 179.4451 57.9683 -61.4442 -57.1165 -178.4665 62.5432 -61.1086 59.7825 179.9831 -0.0103 179.889 179.996 0.003 -0.0252 179.9818 179.9971 0.0062 -0.0318 179.9772 72.3565 -168.1021 -45.2064 -168.2226 -48.6811 74.2145 -44.354 75.1874 -161.917 -71.619 168.7451 45.6161 168.0793 48.4434 -74.6856 44.7339 -74.902 161.969 174.7207 -65.3407 52.8173 54.5312 174.4698 -67.3722 -68.4012 51.5374 169.6954 -174.5047 71.1607 -50.6272 -54.653 -168.9877 69.2244 67.75 -46.5847 -168.3726 177.3301 -2.7716 -63.5447 116.3537 61.1335 -118.9681 90.0003 -89.9978 -141.1559 38.846 -37.6765 142.3254 0.0009 179.9938 179.9989 -0.0082 0.0082 179.999 -179.9899 0.001 -179.9947 -0.0093 0.0123 179.9977 179.9932 -0.0002 0.0022 -179.9913 -0.0092 179.9933 -179.9953 0.0073 0.0019 179.9994 179.9957 -0.0069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 240 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 40 40 40 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= 17020 NPrTT= 88998 LenC2= 14068 LenP2D= 43800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.72D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00440 0.00492 0.00549 0.00575 0.00908 0.01009 0.01139 0.01171 0.01314 0.01551 0.01579 0.01787 0.01968 0.02075 0.02149 0.02159 0.02179 0.02189 0.02294 0.02336 0.02983 0.03135 0.03442 0.04535 0.04829 0.05016 0.05108 0.05278 0.05436 0.05678 0.05987 0.06188 0.06559 0.06724 0.06956 0.07317 0.08588 0.08697 0.09308 0.09506 0.10266 0.10857 0.11446 0.11879 0.13803 0.14955 0.15309 0.15337 0.15982 0.16004 0.16108 0.16303 0.16615 0.17240 0.18883 0.19087 0.20141 0.20325 0.22120 0.23154 0.23423 0.23712 0.24125 0.24732 0.24916 0.25673 0.26000 0.27269 0.27820 0.28834 0.28943 0.29209 0.30018 0.30437 0.32485 0.33225 0.33820 0.33957 0.34070 0.34131 0.34199 0.34681 0.35118 0.35241 0.35257 0.35861 0.36978 0.37650 0.39341 0.40513 0.41329 0.41576 0.41728 0.42031 0.42958 0.44298 0.45197 0.46075 0.46464 0.47901 0.50714 0.51290 0.52670 0.52881 0.53572 0.56060 0.69219 0.75163 0.77604 0.80824 0.82091 0.85101 0.94406 RFO step: Lambda=-3.10736215D-07. 1 2 3 0.00163862 0.00000179 0.00000000 0.00000066 0.00000009 0.00000009 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 R38 R39 R40 R41 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 A69 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 2.82560 2.76597 2.68255 2.80374 2.76672 1.87420 2.75543 1.87567 2.76288 1.87976 2.68299 1.88083 2.33980 2.42493 2.43902 2.43882 2.43288 2.82661 2.82680 2.90493 2.90225 2.10385 2.90076 2.09677 2.94490 2.09757 2.10752 2.88975 2.11018 2.87464 2.07242 2.08778 2.69056 2.68369 2.66378 2.67221 2.66256 2.06574 2.65624 2.06544 2.06625 1.95447 1.99668 1.87670 1.87105 1.87925 1.91015 2.17050 2.04599 2.06435 2.16909 2.03506 2.07836 1.84996 1.94399 1.91696 1.97241 1.90171 1.87852 1.92380 1.88033 1.94687 1.90599 1.90862 1.89751 1.82825 1.97750 1.94647 1.88499 1.92327 1.90122 1.86795 1.91229 1.89484 1.89163 1.94947 1.94589 1.90930 1.85088 1.94348 2.00493 1.88108 1.87492 2.12582 1.92709 2.23005 1.85136 1.89483 1.91693 1.95982 1.91690 1.92243 2.11396 2.17022 1.99893 2.12409 2.00246 2.15617 2.13196 1.99670 2.15449 2.08481 2.07704 2.12131 2.08585 2.07618 2.12108 2.08464 2.09925 2.09929 -3.13451 -1.08700 1.04185 1.10496 -3.00666 -0.97243 -1.14988 3.07226 0.92183 -2.56607 1.60744 -0.49551 3.10604 0.95415 -1.12532 -0.90299 -2.98116 1.22080 -3.07361 -1.02327 1.12944 0.01188 -3.10890 -2.54264 0.63075 0.66926 -2.44053 -2.49357 0.65707 0.68561 -2.44695 1.13387 -3.08684 -1.01245 -3.01543 -0.95296 1.12143 -0.92812 1.13435 -3.07445 -1.13068 3.03990 0.96500 3.07216 0.95955 -1.11535 0.97156 -1.14105 3.06724 3.05874 -1.19184 0.96076 0.96924 3.00184 -1.12875 -1.11205 0.92056 3.07315 -3.02578 1.17880 -0.91016 -1.00886 -3.08746 1.10676 1.08002 -0.99858 -3.08755 -2.71767 0.44631 -0.60675 2.55722 1.48563 -1.63358 1.00982 -2.11760 3.07698 -0.05045 -1.06077 2.09499 0.08247 -3.09377 -3.07198 0.03496 0.00905 3.14078 -3.11920 0.01252 3.06066 -0.07306 -0.04847 3.10100 3.08666 -0.04217 -0.04576 3.10860 0.01302 -3.12630 -3.13665 0.00721 0.03174 -3.11212 -3.12295 0.01637 -0.00010 0.00003 0.00007 -0.00003 0.00002 0.00000 -0.00004 -0.00001 0.00011 0.00006 -0.00008 -0.00001 -0.00002 0.00002 0.00007 -0.00001 -0.00008 0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00008 -0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00008 0.00001 0.00002 0.00003 0.00003 0.00006 -0.00002 -0.00003 0.00002 -0.00009 0.00006 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00009 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00005 0.00008 -0.00003 -0.00003 -0.00001 0.00004 0.00008 -0.00007 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 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-0.00128 -0.00157 -0.00172 -0.00201 0.00048 0.00017 0.00065 0.00035 0.00007 -0.00023 -0.00091 -0.00072 -0.00064 -0.00044 0.00033 0.00052 0.00004 0.00024 0.00053 0.00035 0.00034 0.00016 0.00024 0.00031 0.00006 0.00013 -0.00002 -0.00002 0.00016 0.00016 -0.00017 -0.00017 -0.00024 -0.00024 -0.00047 0.00013 0.00027 -0.00037 0.00012 0.00000 -0.00009 -0.00003 0.00051 0.00009 -0.00041 -0.00003 0.00003 0.00006 0.00013 0.00006 -0.00011 0.00010 0.00013 -0.00003 0.00006 -0.00003 0.00004 0.00002 -0.00038 -0.00004 0.00002 0.00020 0.00009 0.00033 0.00005 -0.00002 0.00011 -0.00003 -0.00007 0.00016 0.00006 0.00001 -0.00008 0.00000 0.00001 0.00017 0.00042 -0.00002 0.00009 -0.00013 0.00030 0.00018 -0.00013 -0.00003 0.00005 -0.00033 0.00027 -0.00009 -0.00009 0.00011 0.00009 0.00005 -0.00006 0.00003 -0.00013 0.00006 0.00004 -0.00010 0.00010 -0.00016 -0.00034 -0.00018 0.00025 -0.00004 0.00046 -0.00013 0.00020 0.00021 -0.00012 -0.00004 -0.00011 0.00014 -0.00005 0.00000 0.00034 -0.00018 -0.00026 0.00019 0.00001 -0.00019 0.00038 0.00014 0.00017 -0.00036 -0.00008 -0.00023 -0.00010 0.00018 -0.00008 -0.00004 -0.00008 0.00012 0.00029 -0.00027 -0.00002 -0.00004 0.00004 -0.00001 0.00006 -0.00007 0.00001 -0.00002 -0.00004 0.00006 0.00037 0.00026 0.00038 -0.00040 0.00007 -0.00027 -0.00134 -0.00144 -0.00119 0.00171 0.00184 0.00193 0.00181 0.00182 0.00188 -0.00109 -0.00108 -0.00116 -0.00126 -0.00124 -0.00102 0.00027 0.00019 0.00017 -0.00004 -0.00004 -0.00024 -0.00022 -0.00039 0.00005 -0.00012 0.00070 0.00059 0.00067 0.00058 0.00047 0.00056 0.00059 0.00048 0.00056 -0.00091 -0.00056 -0.00124 -0.00079 -0.00044 -0.00112 -0.00086 -0.00051 -0.00119 -0.00025 -0.00036 -0.00057 -0.00023 -0.00034 -0.00055 -0.00019 -0.00030 -0.00051 0.00073 0.00046 0.00070 0.00050 0.00023 0.00047 0.00085 0.00059 0.00083 0.00142 0.00133 0.00177 0.00168 0.00158 0.00148 0.00075 0.00071 0.00096 0.00093 0.00037 0.00033 -0.00069 -0.00047 -0.00065 -0.00043 0.00002 0.00020 -0.00002 0.00017 0.00061 0.00041 0.00040 0.00020 0.00030 0.00030 0.00012 0.00013 -0.00008 -0.00007 0.00012 0.00014 -0.00017 -0.00018 -0.00017 -0.00019 2.82513 2.76611 2.68282 2.80337 2.76684 1.87420 2.75534 1.87564 2.76339 1.87984 2.68257 1.88080 2.33983 2.42500 2.43915 2.43888 2.43277 2.82671 2.82693 2.90490 2.90231 2.10382 2.90080 2.09679 2.94452 2.09753 2.10754 2.88995 2.11027 2.87497 2.07247 2.08777 2.69066 2.68366 2.66371 2.67238 2.66262 2.06575 2.65616 2.06544 2.06626 1.95464 1.99710 1.87668 1.87114 1.87911 1.91045 2.17068 2.04586 2.06431 2.16914 2.03473 2.07864 1.84987 1.94390 1.91708 1.97250 1.90175 1.87846 1.92382 1.88020 1.94694 1.90603 1.90851 1.89761 1.82809 1.97717 1.94629 1.88525 1.92323 1.90168 1.86782 1.91249 1.89505 1.89151 1.94943 1.94578 1.90945 1.85083 1.94348 2.00527 1.88091 1.87466 2.12601 1.92710 2.22986 1.85174 1.89498 1.91710 1.95946 1.91682 1.92221 2.11387 2.17040 1.99884 2.12405 2.00238 2.15629 2.13225 1.99643 2.15448 2.08478 2.07708 2.12130 2.08591 2.07612 2.12109 2.08462 2.09921 2.09935 -3.13414 -1.08674 1.04224 1.10456 -3.00659 -0.97270 -1.15123 3.07082 0.92063 -2.56436 1.60928 -0.49358 3.10786 0.95597 -1.12344 -0.90407 -2.98224 1.21964 -3.07488 -1.02450 1.12842 0.01215 -3.10871 -2.54247 0.63071 0.66923 -2.44077 -2.49378 0.65668 0.68565 -2.44707 1.13457 -3.08626 -1.01178 -3.01485 -0.95249 1.12198 -0.92753 1.13483 -3.07388 -1.13159 3.03934 0.96376 3.07137 0.95911 -1.11647 0.97070 -1.14156 3.06604 3.05850 -1.19220 0.96018 0.96901 3.00150 -1.12930 -1.11223 0.92026 3.07264 -3.02506 1.17927 -0.90946 -1.00836 -3.08723 1.10723 1.08087 -0.99799 -3.08672 -2.71624 0.44764 -0.60498 2.55890 1.48721 -1.63210 1.01057 -2.11689 3.07794 -0.04952 -1.06040 2.09532 0.08179 -3.09424 -3.07263 0.03453 0.00907 3.14099 -3.11922 0.01269 3.06127 -0.07265 -0.04807 3.10120 3.08696 -0.04187 -0.04564 3.10872 0.01294 -3.12637 -3.13653 0.00735 0.03157 -3.11230 -3.12313 0.01618 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000026 0.006156 0.001639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.122700e-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 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 12 13 14 14 14 15 15 16 16 17 18 18 20 20 20 21 21 22 23 24 24 25 25 26 17 18 17 20 14 32 15 33 16 34 19 37 19 12 13 12 13 22 23 15 16 27 17 28 18 29 30 19 31 21 35 36 22 23 24 25 26 38 26 39 40 1.4952 1.4637 1.4195 1.4837 1.4641 0.9918 1.4581 0.9926 1.4621 0.9947 1.4198 0.9953 1.2382 1.2832 1.2907 1.2906 1.2874 1.4958 1.4959 1.5372 1.5358 1.1133 1.535 1.1096 1.5584 1.11 1.1153 1.5292 1.1167 1.5212 1.0967 1.1048 1.4238 1.4202 1.4096 1.4141 1.409 1.0931 1.4056 1.093 1.0934 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 A69 17 17 14 15 16 19 8 8 10 9 9 11 3 3 3 15 15 16 4 4 4 14 14 17 5 5 5 14 14 18 1 1 1 2 2 15 1 1 1 16 16 19 6 6 7 2 2 2 21 21 35 20 20 22 12 12 21 13 13 21 22 22 26 23 23 26 24 24 25 1 2 3 4 5 6 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 18 20 32 33 34 37 10 22 22 11 23 23 15 16 27 16 27 27 14 17 28 17 28 28 14 18 29 18 29 29 2 15 30 15 30 30 16 19 31 19 31 31 7 18 18 21 35 36 35 36 36 22 23 23 21 24 24 21 25 25 26 38 38 26 39 39 25 40 40 111.9829 114.4014 107.527 107.2034 107.6728 109.4435 124.3604 117.2268 118.2784 124.2797 116.6005 119.0815 105.9948 111.3824 109.8338 113.0107 108.9598 107.6313 110.2255 107.7348 111.5476 109.2053 109.3556 108.7195 104.7512 113.3026 111.5245 108.0022 110.1955 108.9317 107.0258 109.5662 108.5663 108.3825 111.6965 111.4915 109.3951 106.0474 111.3532 114.874 107.7782 107.425 121.8006 110.4144 127.7725 106.075 108.5659 109.832 112.2893 109.8302 110.1473 121.1212 124.3443 114.53 121.7011 114.7325 123.5395 122.152 114.4024 123.4434 119.451 119.0054 121.542 119.5104 118.9565 121.5289 119.4413 120.2783 120.2802 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 18 18 18 17 17 17 20 20 20 17 17 17 32 32 32 33 33 33 34 34 34 37 37 8 8 10 10 9 9 11 11 3 3 3 16 16 16 27 27 27 3 3 3 15 15 15 27 27 27 4 4 4 14 14 14 28 28 28 5 5 5 14 14 14 29 29 29 1 1 16 16 31 31 2 2 35 35 36 36 20 20 23 23 20 20 22 22 12 12 21 21 13 13 21 21 22 22 38 38 23 23 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 17 17 17 18 18 18 17 17 17 20 20 20 14 14 14 15 15 15 16 16 16 19 19 22 22 22 22 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 2 15 30 16 19 31 1 15 30 21 35 36 15 16 27 14 17 28 14 18 29 7 18 21 24 21 24 21 25 21 25 4 17 28 4 17 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178.1095 0.7461 -179.1239 -179.7167 0.4132 1.8186 -178.3113 -178.9321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 360.1458999999998 AuxInfo=1/0/N:26,24,25,20,21,22,23,14,16,15,18,19,17,12,13,3,5,4,6,7,8,10,9,11,2,1/E:(2,3)(6,7)(14,15)(21,22,23,24)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,12.3,20.1,21.1,22.1,23.1,24.1/rA:40OOOOOOO1O1O1O1O1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s8s10;s9s11;s3;s4s14;s5s14;s1s2s15;s1s16;s6s7s18;s2;s20;s12s21;s13s21;s22;s23;s24s25;s14;s15;s16;s17;s18;s3;s4;s5;s20;s20;s6;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332980 0.000000 4.107629 4.790068 0.000000 3.652725 2.825635 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0.1179 0.8963 -1.6056 1.8426 -105.5019 -170.0622 -145.0748 14.7059 -13.7152 8.2028 34.7111 -29.8493 -4.8618 14.7059 -13.7152 8.2028 -112.4309 2.2251 -10.6252 78.8258 -37.2447 0.8898 13.5026 -13.1054 0.1808 -6.2005 -7994.7234 -3061.3776 -966.4504 117.6279 -349.4401 -0.3678 168.2814 -44.4238 20.0367 -1781.6942 -1607.5790 -617.6928 98.9427 -92.5478 -21.7724 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 0 0 0 0 0 0 360.1458999999998 AuxInfo=1/0/N:26,24,25,20,21,22,23,14,16,15,18,19,17,12,13,3,5,4,6,7,8,10,9,11,2,1/E:(2,3)(6,7)(14,15)(21,22,23,24)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,12.3,20.1,21.1,22.1,23.1,24.1/rA:40OOOOOOO1O1O1O1O1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s8s10;s9s11;s3;s4s14;s5s14;s1s2s15;s1s16;s6s7s18;s2;s20;s12s21;s13s21;s22;s23;s24s25;s14;s15;s16;s17;s18;s3;s4;s5;s20;s20;s6;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343897 0.000000 4.185039 4.786819 0.000000 3.736824 2.872072 2.863542 0.000000 3.777736 5.581224 2.859703 4.822983 0.000000 3.614057 5.946229 5.184779 6.459163 2.720185 0.000000 2.775042 4.910069 6.143781 6.437239 4.404505 2.324123 0.000000 5.701504 3.799187 6.311381 3.487660 7.847494 8.989804 8.274159 0.000000 6.589227 5.355189 10.051518 8.082982 10.364675 9.574640 7.498564 7.083014 0.000000 4.297533 2.986457 6.058567 3.649070 6.746766 7.415393 6.507668 2.276311 6.364470 0.000000 4.708115 3.706902 8.091795 6.482739 8.408240 7.688232 5.783246 6.446514 2.279271 5.659449 0.000000 4.857305 2.979067 6.303818 3.572075 7.439967 8.228825 7.280039 1.283220 6.072182 1.290568 5.449673 0.000000 5.447797 4.100714 8.777955 6.828621 9.204806 8.599253 6.655734 6.102503 1.290673 5.407521 1.287422 5.095592 0.000000 2.869906 3.739916 1.464084 2.457427 2.374821 4.287639 4.934386 5.659347 8.978753 4.962444 7.087798 5.398873 7.736763 0.000000 2.475755 2.397028 2.397272 1.458112 3.779857 5.122113 5.105051 4.520271 7.714529 4.047336 5.870659 4.222487 6.445151 1.537223 0.000000 2.466951 4.207960 2.478273 3.832245 1.462055 2.803643 3.731853 6.831090 8.997977 5.768497 7.002450 6.346589 7.813290 1.535805 2.562712 0.000000 1.495244 1.419545 3.759954 2.417841 4.243236 4.847252 4.229340 4.269097 6.553335 3.137824 4.840681 3.556701 5.337296 2.504352 1.535018 2.951014 0.000000 1.463688 3.662600 3.818912 4.225459 2.523642 2.422556 2.488171 6.571203 7.960230 5.079374 6.111655 5.828018 6.861360 2.503314 2.940630 1.558374 2.452883 0.000000 2.391289 4.726964 5.067605 5.707602 3.167426 1.419775 1.238168 7.919307 8.183034 6.269241 6.347646 7.058113 7.211656 3.907319 4.358671 2.602248 3.755527 1.529190 0.000000 2.897147 1.483676 6.134750 4.197163 6.501705 6.377706 4.871622 4.141231 4.217017 2.852409 2.942920 2.998050 3.074454 4.942272 3.769300 5.186029 2.440617 4.240974 5.014683 0.000000 4.355695 2.401086 7.099318 4.737659 7.847094 7.888825 6.364734 3.614885 3.605063 2.958502 2.982737 2.550044 2.552553 6.052047 4.708245 6.519725 3.631117 5.703437 6.533024 1.521195 0.000000 5.100922 2.964266 7.133288 4.451138 8.209655 8.650160 7.370135 2.374936 4.716749 2.394160 4.344773 1.495778 3.800363 6.204802 4.853902 6.964748 4.023142 6.317918 7.363767 2.565155 1.423781 0.000000 5.377790 3.551948 8.291109 5.995882 9.018143 8.817405 7.080898 4.733532 2.373287 4.308353 2.401504 3.795490 1.495880 7.288122 5.908367 7.643104 4.867915 6.788918 7.430991 2.601619 1.420150 2.392260 0.000000 6.480156 4.266411 8.258412 5.472941 9.542513 10.049158 8.736880 2.779303 4.965100 3.525390 5.068111 2.447172 4.286291 7.451277 6.060501 8.296775 5.377677 7.713401 8.760520 3.881502 2.496381 1.409613 2.794995 0.000000 6.715183 4.717784 9.316936 6.830219 10.271799 10.204387 8.493737 4.981782 2.775208 5.038052 3.531584 4.283245 2.446445 8.407576 6.968926 8.899627 6.058979 8.119047 8.824865 3.909367 2.495981 2.793000 1.414075 2.430615 0.000000 7.184658 5.001341 9.293746 6.597787 10.502541 10.759271 9.236072 4.172990 4.159342 4.725238 4.739257 3.757219 3.755340 8.472835 7.026888 9.183834 6.267806 8.521388 9.416420 4.410489 2.889899 2.434182 2.435886 1.408968 1.405621 0.000000 3.286278 4.099235 2.118747 2.651106 2.544385 4.547011 5.228479 5.450998 9.313592 4.603296 7.589258 5.216049 8.108038 1.113312 2.171315 2.152659 2.774571 2.748872 4.190699 5.136561 6.216379 6.223544 7.545400 7.470724 8.632816 8.595666 0.000000 2.738446 2.583593 2.616155 2.132047 4.152299 5.301967 5.231485 5.109656 7.586568 4.844347 5.584592 4.828353 6.301774 2.173659 1.109564 2.843433 2.163481 3.363173 4.567089 4.017813 4.894498 5.192461 5.913689 6.323054 6.965784 7.134684 3.088997 0.000000 2.724704 4.379144 2.709728 4.213154 2.135538 2.973577 3.819033 7.320778 8.936847 6.413758 6.807166 6.841644 7.747408 2.183525 2.853139 1.109984 3.365186 2.187010 2.830537 5.419139 6.722338 7.283176 7.713487 8.576727 8.972796 9.351470 3.083174 2.685143 0.000000 2.131071 2.104625 4.143592 2.656267 4.401313 5.084770 4.519604 3.951180 6.889107 2.435529 5.445315 3.196547 5.749755 2.809680 2.203280 3.358505 1.115252 2.695048 4.027969 2.680302 3.783807 3.957008 5.134284 5.322091 6.265675 6.342593 2.617486 3.105752 4.045226 0.000000 2.139991 3.999083 4.122879 4.327288 2.705635 2.868523 3.016400 6.366469 8.303225 4.696102 6.657066 5.628333 7.245018 2.740364 3.303208 2.176722 2.698969 1.116658 2.146635 4.430378 5.843332 6.303643 7.030868 7.700530 8.319017 8.611168 2.512781 4.005925 3.093183 2.459362 0.000000 4.720284 5.627175 0.991786 3.762426 2.441121 5.016506 6.327224 7.137856 10.868096 6.760620 8.888723 7.118767 9.607731 2.000442 3.263660 2.601970 4.484908 4.057975 5.163397 6.908855 7.953735 8.007106 9.164726 9.161930 10.227747 10.218512 2.391530 3.519701 2.901575 4.761741 4.279412 0.000000 4.443899 3.790039 2.414137 0.992562 4.835875 6.788425 7.049607 4.143319 8.981516 4.554220 7.320865 4.432550 7.716102 2.549188 1.991825 4.026489 3.270887 4.737510 6.211075 5.162906 5.677857 5.337742 6.894711 6.258752 7.675317 7.387014 2.795300 2.440309 4.342454 3.529728 4.867378 3.294613 0.000000 4.041485 6.093823 3.775303 5.686837 0.994725 1.966746 4.002190 8.625921 10.559025 7.368395 8.591199 8.117309 9.450950 3.249186 4.530804 2.002525 4.797785 2.683514 2.803549 6.883131 8.304081 8.796232 9.406241 10.160702 10.714612 11.051383 3.447569 4.807662 2.417206 4.982364 2.944085 3.340832 5.760732 0.000000 2.869231 2.107163 6.546451 4.955446 6.641994 6.110666 4.346489 5.212970 3.743725 3.910385 2.178983 4.083620 2.632968 5.346843 4.268006 5.300933 2.950165 4.251207 4.712968 1.096679 2.186830 3.482655 2.743443 4.679754 4.154805 4.948159 5.669606 4.321894 5.380376 3.378647 4.616705 7.280278 5.875391 6.883964 0.000000 2.942471 2.129348 6.250104 4.384777 6.322978 6.166777 4.698635 4.164018 4.806695 2.339000 3.819804 2.935363 3.825467 4.935482 3.993760 5.152291 2.522933 4.041061 4.818259 1.104808 2.162148 2.873257 3.309038 4.223420 4.528011 4.898643 4.903599 4.493908 5.587933 2.305893 3.963119 6.933509 5.368211 6.687480 1.804980 0.000000 4.339645 6.677716 6.141357 7.402268 3.651099 0.995292 2.406277 9.840785 9.863945 8.186954 8.026452 9.017474 8.971509 5.269734 6.040289 3.771756 5.673419 3.292760 1.986741 6.976826 8.494304 9.350299 9.327255 10.746190 10.732954 11.378712 5.536663 6.156277 3.813938 5.920268 3.715512 5.951895 7.753945 2.801059 6.587436 6.767022 0.000000 7.133052 4.930598 8.455228 5.599724 9.914906 10.657983 9.502736 2.452272 6.037211 3.746203 6.134354 2.598197 5.379031 7.749315 6.415369 8.744525 5.897008 8.270476 9.423904 4.726578 3.467333 2.162478 3.887448 1.093142 3.432969 2.188968 7.678887 6.756604 9.088726 5.737337 8.174501 9.345577 6.291263 10.603280 5.617457 4.954605 11.407432 0.000000 7.514532 5.623744 10.246262 7.835185 11.148024 10.919914 9.097803 6.056060 2.455966 6.100000 3.737955 5.375319 2.593660 9.344921 7.903716 9.753299 6.984285 8.940535 9.531027 4.766915 3.466229 3.885243 2.165820 3.433190 1.092984 2.185670 9.621048 7.816321 9.755944 7.246784 9.195969 11.159285 8.665716 11.541909 4.820626 5.411083 11.385212 4.357490 0.000000 8.265166 6.052561 10.212155 7.471921 11.535426 11.847249 10.325173 4.838178 4.826104 5.642123 5.651075 4.621227 4.618046 9.455931 7.999582 10.222360 7.314389 9.598127 10.507953 5.503779 3.983292 3.428745 3.430750 2.175835 2.172841 1.093410 9.568392 8.087503 10.380344 7.374641 9.677074 11.148687 8.205305 12.107099 6.024265 5.972890 12.470331 2.532155 2.528581 0.000000 0.3140344 0.1181267 0.0932102 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= 275 276 276 276 277 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 88998 LenC2= 13864 LenP2D= 43044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.10D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 276 276 276 276 276 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1438.05872778228 -1438.08828484961 -0.029557067337 -1436.28211631995 1.806168529668 -1436.20926843695 0.072847882995 -1436.38587440358 -0.176605966625 -1438.71382249676 -2.327948093181 -1438.70553010663 0.008292390132 -1438.74119310066 -0.035662994032 -1438.76696000176 -0.025766901104 -1438.76869956923 -0.001739567472 -1438.76880083706 -0.000101267831 -1438.76913417851 -0.000333341447 -1438.76915428149 -0.000020102977 -1438.76916660242 -0.000012320928 -1438.76917521062 -0.000008608205 -1438.76918022106 -0.000005010438 -1438.76917873833 0.000001482728 -1438.76918061626 -0.000001877925 -1438.76918100904 -0.000000392781 -1438.76918135286 -0.000000343818 -1438.76918139525 -0.000000042393 -1438.76918139619 -0.000000000944 -1438.76918139708 -0.000000000889 -1438.76918139711 -0.000000000033 -1438.76918139715 -0.000000000039 -1438.76918140 25 1.435098052194e+03 -8.454688675025e+03 3.042283533493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306670. IVT= 271494 IEndB= 271494 NGot= 2818572288 MDV= 1952334259 LenX= 1952334259 LenY= 1952250874 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.64039184e-02 3.52642950e-01 -6.31702260e-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 35 36 37 38 39 40 8 8 8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017024272 -0.014756640 0.005168104 0.013313441 0.000800866 0.018951595 -0.010446102 0.008560141 0.027692116 -0.016603773 0.017963602 -0.011676198 0.031319942 -0.001020789 0.015791365 0.025632528 0.008701180 -0.013842362 -0.017341902 -0.032116817 0.003422030 -0.043108243 0.031084500 -0.004902814 -0.026418789 -0.042110976 0.025324651 0.035483828 0.025418517 -0.015853429 0.042992273 -0.009321798 -0.001291940 0.005609267 0.005292354 -0.001881878 0.010521326 -0.002675690 -0.000061204 -0.006123873 -0.018062905 -0.002380968 0.001878778 0.002614645 0.006820169 -0.007640893 0.007525928 -0.007059123 -0.008349180 0.020995706 0.014307476 -0.007239241 -0.009608604 -0.001967686 0.000753253 0.004017611 -0.002095548 0.010421629 -0.020070866 -0.051755687 0.034299863 0.004368921 -0.016447739 -0.016769124 -0.023787704 0.016758235 -0.027589123 0.018945345 -0.000176182 -0.019624655 0.007066912 0.001771883 -0.014629779 -0.011112529 0.009056171 -0.001555005 -0.000144203 0.000053872 -0.005188803 0.003331691 -0.015906341 0.003580835 -0.014155827 0.002052315 0.000118307 -0.001507376 0.002167290 0.002878110 0.008347096 -0.011064087 0.006599362 0.011436927 -0.007091819 0.017527584 0.000872892 -0.000189006 0.006621955 0.009520854 0.012679945 0.002846474 0.009115831 -0.015535040 -0.000165604 -0.017777111 0.020586537 -0.011646694 0.023360370 0.000054149 0.002259634 -0.011765390 -0.001399579 0.001892637 0.007007186 -0.003328464 0.005451926 -0.005843307 0.001700839 -0.004537897 -0.000510543 0.001548352 0.051755687 0.015633232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1438.85419699795 -1438.85434463324 -0.000147635295 -1438.85433000437 0.000014628869 -1438.85434584859 -0.000015844216 -1438.85448520221 -0.000139353621 -1438.85448225417 0.000002948037 -1438.85448551419 -0.000003260022 -1438.85448582000 -0.000000305801 -1438.85448601342 -0.000000193421 -1438.85448603770 -0.000000024279 -1438.85448603762 0.000000000081 -1438.85448603907 -0.000000001455 -1438.85448603919 -0.000000000124 -1438.85448603928 -0.000000000085 -1438.85448604 14 1.432803396691e+03 -8.327617482514e+03 2.980037791630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306670. IVT= 271494 IEndB= 271494 NGot= 2818572288 MDV= 1952334259 LenX= 1952334259 LenY= 1952250874 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.845364 -18.821908 -18.821074 -18.818516 -18.816955 -18.799077 -18.793521 -18.793191 -18.777923 -18.775482 -18.761365 -14.231315 -14.227942 -10.068592 -10.014716 -10.005055 -10.002607 -9.997387 -9.984755 -9.978237 -9.969732 -9.968993 -9.964317 -9.964140 -9.963833 -9.959359 -1.131202 -1.127947 -1.047877 -0.996627 -0.975744 -0.972891 -0.971306 -0.960548 -0.945712 -0.938448 -0.925597 -0.853322 -0.782694 -0.760815 -0.735713 -0.726626 -0.698366 -0.661444 -0.656323 -0.628502 -0.588710 -0.578911 -0.571521 -0.554572 -0.546219 -0.513526 -0.507519 -0.500286 -0.497692 -0.487639 -0.484952 -0.480476 -0.474365 -0.472107 -0.462532 -0.457341 -0.455763 -0.452012 -0.441852 -0.435737 -0.432183 -0.425072 -0.409093 -0.401117 -0.390506 -0.384151 -0.380065 -0.377011 -0.372985 -0.364257 -0.361273 -0.328592 -0.309733 -0.308352 -0.303364 -0.298468 -0.295491 -0.288526 -0.286761 -0.283464 -0.281681 -0.274901 -0.267696 -0.264757 -0.255014 -0.252556 -0.250940 -0.241391 -0.238588 -0.230576 -0.222385 -0.154438 -0.150855 -0.086642 -0.082915 -0.078129 -0.005078 0.011856 0.017867 0.027929 0.049182 0.057896 0.060769 0.074810 0.078429 0.081253 0.085227 0.094589 0.104527 0.107471 0.111534 0.118795 0.121718 0.126866 0.131338 0.136801 0.147487 0.149844 0.151213 0.153218 0.165202 0.172570 0.173684 0.183730 0.192329 0.194384 0.202351 0.204089 0.210505 0.215632 0.221886 0.233537 0.238607 0.243921 0.247027 0.261379 0.272943 0.283598 0.284551 0.290699 0.302248 0.305654 0.307618 0.314556 0.322506 0.329258 0.331408 0.334301 0.342972 0.344323 0.352210 0.355176 0.362294 0.371472 0.379339 0.384125 0.392679 0.394703 0.403255 0.413184 0.419630 0.433255 0.445401 0.450903 0.461763 0.465552 0.475660 0.487621 0.494335 0.496267 0.502344 0.518793 0.530541 0.533926 0.539503 0.549051 0.567953 0.572673 0.580765 0.587120 0.592939 0.603227 0.608640 0.616952 0.622850 0.638393 0.644689 0.650455 0.656579 0.674955 0.687873 0.715545 0.726026 0.730301 0.741988 0.748690 0.754197 0.762284 0.771573 0.785486 0.786951 0.794807 0.801112 0.814215 0.816455 0.829628 0.843708 0.850020 0.862927 0.875859 0.881445 0.889375 0.901576 0.909676 0.912978 0.926210 0.930507 0.955169 0.968817 0.982348 1.002119 1.017645 1.030845 1.039980 1.059070 1.080293 1.090478 1.098484 1.115239 1.133691 1.150918 1.163500 1.187923 1.190712 1.201225 1.218202 1.246101 1.262095 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13245 0.85923 0.94944 0.92948 0.99851 1.10418 1.29393 0.22057 0.34173 0.42095 1.13238 0.85930 0.94599 0.92264 1.05370 1.20945 1.15441 0.25626 0.36021 0.35249 1.13232 0.85949 0.94164 0.92412 1.06635 1.23547 1.14237 0.29197 0.45359 0.41301 1.13234 0.85944 0.94417 0.92971 1.15928 1.01195 1.26878 0.42524 0.26201 0.45081 1.13231 0.85951 0.93914 0.92617 1.02803 1.14276 1.27826 0.28394 0.40431 0.47474 1.13234 0.85944 0.94767 0.89274 1.02930 1.16121 1.25992 0.26666 0.41515 0.50916 1.13257 0.85909 0.98459 0.84814 1.26352 1.09020 1.01244 0.40550 0.22650 0.34631 1.13278 0.85878 0.99511 0.93402 1.15658 0.98860 1.13431 0.38083 0.23552 0.34748 1.13278 0.85880 0.99385 0.93179 1.09532 1.14364 1.04041 0.31074 0.32166 0.35227 1.13275 0.85883 0.98920 0.94000 1.00686 1.35255 0.92999 0.29786 0.44838 0.25236 1.13279 0.85878 0.99468 0.93455 0.91664 1.35854 1.00409 0.20170 0.43557 0.33330 1.15967 0.83049 0.89357 0.65737 0.97038 0.98079 0.95391 0.22394 0.13050 0.16105 1.15967 0.83048 0.89268 0.66257 0.95012 0.99589 0.95967 0.10176 0.17010 0.27772 1.17440 0.81399 0.73862 0.55900 0.87061 0.84890 0.84154 0.09302 0.13561 0.07776 1.17439 0.81399 0.74274 0.54728 0.83608 0.79894 0.93366 0.08151 -0.01131 0.17444 1.17443 0.81402 0.74302 0.55006 0.77019 0.88696 0.89513 0.06003 0.12276 0.13811 1.17454 0.81389 0.76026 0.55127 0.74540 0.79307 0.94616 -0.00670 0.07047 0.15378 1.17438 0.81399 0.74246 0.57173 0.76977 0.89235 0.91209 0.03649 0.07588 0.10698 1.17469 0.81384 0.81061 0.24774 0.78492 0.89966 0.73333 0.09092 0.10878 0.18143 1.17433 0.81407 0.73823 0.70276 0.80074 0.93088 0.88272 0.03296 0.19768 0.12775 1.17438 0.81382 0.75923 0.40508 0.91554 0.89068 0.77509 -0.10915 -0.12017 0.17168 1.17438 0.81377 0.76317 0.43757 0.88870 0.83997 0.83877 -0.08594 -0.10630 0.17129 1.17438 0.81383 0.76178 0.43873 0.93252 0.78471 0.85215 -0.10475 -0.05593 0.19517 1.17440 0.81399 0.75931 0.56917 0.89411 0.96918 0.74667 0.08411 0.15553 0.19017 1.17440 0.81400 0.75936 0.56589 0.89739 0.95711 0.75474 0.09191 0.12273 0.20720 1.17439 0.81413 0.75593 0.54422 0.93709 0.90674 0.76959 0.13632 -0.05177 0.21785 0.51019 0.26205 0.50860 0.25037 0.51045 0.24402 0.50933 0.26542 0.50434 0.24912 0.47712 0.15334 0.47897 0.15446 0.46924 0.14776 0.50925 0.20694 0.50743 0.25261 0.46596 0.13239 0.50644 0.20831 0.50665 0.20882 0.51202 0.23214 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 35 36 37 38 39 40 O O O O O O O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.250469 -0.246823 -0.460319 -0.443739 -0.469179 -0.473601 -0.168859 -0.164016 -0.181262 -0.208779 -0.170646 0.038337 -0.000669 -0.153436 -0.091709 -0.154720 -0.002158 -0.096117 0.154079 -0.402115 0.323814 0.264607 0.207400 -0.356632 -0.344740 -0.204495 0.227757 0.241026 0.245537 0.225254 0.246548 0.369536 0.366575 0.382998 0.283801 0.239962 0.401647 0.285241 0.284526 0.255837 0.00000 2.29543509e-01 3.10144445e-01 -4.54191102e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5834 0.7883 -1.1544 1.5148 -93.9332 -175.0017 -149.6707 -9.9402 -11.1841 2.0305 45.6020 -35.4665 -10.1355 -9.9402 -11.1841 2.0305 -4.4685 75.0327 -11.2669 53.5529 -32.0304 -4.3053 2.4289 -3.8677 5.1175 16.6101 -7486.9474 -3673.5921 -792.5935 -1100.5021 -90.1848 -632.7312 -84.1451 356.4414 -130.8864 -2122.0344 -1664.7695 -683.5124 33.6266 129.8276 -185.7146 0 -1438.854486 5.409E-9 4.401E-5 33.9039579,-26.368455,-7.5355028,-7.3902968,-8.3150698,1.5096637 C01 [X(C13H14N2O11)] 0.2295435 0.3101444 -0.4541911 @ -0.000095727 0.000101852 0.000014177 0.000000702 -0.000115969 -0.000038271 0.000014661 -0.000019085 0.000033174 0.000045289 -0.000015701 -0.000021765 0.000052017 0.000072995 -0.000017393 -0.000088274 -0.000028997 0.000027264 -0.000013272 0.000023165 0.000027166 -0.000023876 0.000000673 0.000036707 -0.000076687 -0.000016627 -0.000010666 -0.000001915 -0.000042894 0.000022296 -0.000078530 -0.000002774 -0.000012073 0.000034614 0.000052963 -0.000052093 0.000179779 -0.000028031 0.000036251 -0.000028535 -0.000019421 0.000013717 -0.000007278 0.000055219 -0.000006299 -0.000176394 -0.000051300 0.000016126 0.000096027 -0.000037951 -0.000038591 0.000074536 -0.000009938 0.000086546 0.000094209 -0.000002696 -0.000077243 0.000052852 0.000106642 0.000035456 -0.000041393 -0.000026635 0.000000804 -0.000048430 -0.000054463 0.000012617 -0.000024583 0.000033095 0.000005042 0.000029862 0.000022622 -0.000025528 -0.000009606 -0.000003811 -0.000019391 -0.000002198 -0.000026237 0.000007858 0.000008273 -0.000009343 -0.000013841 0.000003295 0.000007049 0.000006786 0.000029973 0.000025424 0.000002728 -0.000001702 0.000006194 0.000013453 0.000012400 0.000011722 -0.000026224 -0.000015092 0.000025053 -0.000004125 -0.000021913 -0.000004859 0.000012331 0.000040909 -0.000027192 -0.000022994 -0.000013120 0.000006354 -0.000011630 0.000002900 -0.000013106 -0.000003333 0.000011633 0.000019070 -0.000005239 -0.000012009 -0.000004275 -0.000003888 0.000001231 -0.000003904 0.000008241 -0.000004628 -0.000004883 -0.000008154 360.1458999999998 AuxInfo=1/0/N:26,24,25,20,21,22,23,14,16,15,18,19,17,12,13,3,5,4,6,7,8,10,9,11,2,1/E:(2,3)(6,7)(14,15)(21,22,23,24)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,12.3,20.1,21.1,22.1,23.1,24.1/rA:40OOOOOOO1O1O1O1O1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s8s10;s9s11;s3;s4s14;s5s14;s1s2s15;s1s16;s6s7s18;s2;s20;s12s21;s13s21;s22;s23;s24s25;s14;s15;s16;s17;s18;s3;s4;s5;s20;s20;s6;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000158576 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H14N2O11)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.1458999999998 0 1 AuxInfo=1/0/N:26,24,25,20,21,22,23,14,16,15,18,19,17,12,13,3,5,4,6,7,8,10,9,11,2,1/E:(2,3)(6,7)(14,15)(21,22,23,24)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,12.3,20.1,21.1,22.1,23.1,24.1/rA:40OOOOOOO1O1O1O1O1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s8s10;s9s11;s3;s4s14;s5s14;s1s2s15;s1s16;s6s7s18;s2;s20;s12s21;s13s21;s22;s23;s24s25;s14;s15;s16;s17;s18;s3;s4;s5;s20;s20;s6;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23820.inp" -scrdir="/scratch/" chk=000158576-Freq.chk nprocshared=8 mem=21GB #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 000158576 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 16 16 16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000344 0.000064 0.140198 0.027193 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.289547e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2475.9218409372 288 680 288 97 97 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 40 40 40 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 0 0 0 0 0 0 360.1458999999998 AuxInfo=1/0/N:26,24,25,20,21,22,23,14,16,15,18,19,17,12,13,3,5,4,6,7,8,10,9,11,2,1/E:(2,3)(6,7)(14,15)(21,22,23,24)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,12.3,20.1,21.1,22.1,23.1,24.1/rA:40OOOOOOO1O1O1O1O1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s8s10;s9s11;s3;s4s14;s5s14;s1s2s15;s1s16;s6s7s18;s2;s20;s12s21;s13s21;s22;s23;s24s25;s14;s15;s16;s17;s18;s3;s4;s5;s20;s20;s6;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343897 0.000000 4.185039 4.786819 0.000000 3.736824 2.872072 2.863542 0.000000 3.777736 5.581225 2.859704 4.822983 0.000000 3.614057 5.946229 5.184779 6.459163 2.720185 0.000000 2.775042 4.910069 6.143781 6.437238 4.404505 2.324122 0.000000 5.701505 3.799187 6.311381 3.487660 7.847495 8.989804 8.274159 0.000000 6.589226 5.355188 10.051517 8.082981 10.364675 9.574640 7.498564 7.083013 0.000000 4.297533 2.986457 6.058566 3.649070 6.746766 7.415393 6.507668 2.276312 6.364469 0.000000 4.708115 3.706902 8.091795 6.482739 8.408240 7.688232 5.783246 6.446514 2.279271 5.659448 0.000000 4.857305 2.979067 6.303818 3.572075 7.439967 8.228826 7.280039 1.283220 6.072181 1.290569 5.449673 0.000000 5.447798 4.100714 8.777954 6.828620 9.204806 8.599253 6.655735 6.102503 1.290673 5.407520 1.287422 5.095591 0.000000 2.869906 3.739916 1.464084 2.457427 2.374821 4.287638 4.934385 5.659347 8.978753 4.962445 7.087798 5.398874 7.736763 0.000000 2.475756 2.397028 2.397271 1.458111 3.779857 5.122114 5.105051 4.520271 7.714529 4.047336 5.870659 4.222487 6.445151 1.537223 0.000000 2.466952 4.207961 2.478273 3.832245 1.462055 2.803644 3.731853 6.831091 8.997977 5.768497 7.002450 6.346590 7.813291 1.535804 2.562713 0.000000 1.495245 1.419544 3.759954 2.417841 4.243236 4.847252 4.229339 4.269098 6.553334 3.137824 4.840680 3.556701 5.337295 2.504352 1.535019 2.951014 0.000000 1.463689 3.662601 3.818912 4.225459 2.523642 2.422556 2.488171 6.571203 7.960230 5.079374 6.111656 5.828019 6.861360 2.503314 2.940631 1.558375 2.452884 0.000000 2.391289 4.726964 5.067605 5.707601 3.167426 1.419775 1.238168 7.919308 8.183033 6.269241 6.347646 7.058113 7.211656 3.907318 4.358672 2.602248 3.755527 1.529190 0.000000 2.897147 1.483677 6.134750 4.197163 6.501705 6.377705 4.871621 4.141232 4.217017 2.852409 2.942920 2.998050 3.074454 4.942272 3.769300 5.186029 2.440617 4.240974 5.014682 0.000000 4.355696 2.401086 7.099318 4.737659 7.847095 7.888826 6.364735 3.614884 3.605063 2.958502 2.982737 2.550043 2.552553 6.052047 4.708245 6.519726 3.631117 5.703437 6.533025 1.521196 0.000000 5.100923 2.964267 7.133288 4.451138 8.209655 8.650160 7.370135 2.374935 4.716749 2.394159 4.344773 1.495777 3.800363 6.204802 4.853903 6.964748 4.023142 6.317919 7.363767 2.565156 1.423780 0.000000 5.377790 3.551947 8.291109 5.995881 9.018143 8.817404 7.080898 4.733532 2.373287 4.308352 2.401504 3.795488 1.495880 7.288121 5.908367 7.643104 4.867915 6.788918 7.430990 2.601619 1.420150 2.392260 0.000000 6.480157 4.266411 8.258412 5.472941 9.542513 10.049158 8.736880 2.779302 4.965100 3.525390 5.068111 2.447171 4.286291 7.451277 6.060501 8.296775 5.377677 7.713402 8.760520 3.881503 2.496381 1.409612 2.794996 0.000000 6.715182 4.717784 9.316936 6.830219 10.271798 10.204387 8.493737 4.981781 2.775208 5.038051 3.531583 4.283244 2.446444 8.407576 6.968925 8.899627 6.058978 8.119047 8.824864 3.909367 2.495980 2.793000 1.414075 2.430616 0.000000 7.184658 5.001342 9.293746 6.597788 10.502541 10.759272 9.236072 4.172991 4.159341 4.725238 4.739257 3.757219 3.755339 8.472836 7.026888 9.183835 6.267806 8.521388 9.416420 4.410489 2.889899 2.434183 2.435886 1.408968 1.405620 0.000000 3.286278 4.099235 2.118747 2.651106 2.544386 4.547012 5.228480 5.450999 9.313592 4.603297 7.589258 5.216050 8.108038 1.113312 2.171315 2.152659 2.774572 2.748873 4.190699 5.136561 6.216380 6.223545 7.545400 7.470725 8.632816 8.595667 0.000000 2.738447 2.583593 2.616155 2.132047 4.152299 5.301967 5.231485 5.109656 7.586568 4.844347 5.584592 4.828353 6.301774 2.173659 1.109564 2.843433 2.163480 3.363174 4.567089 4.017813 4.894498 5.192461 5.913689 6.323054 6.965783 7.134685 3.088997 0.000000 2.724704 4.379144 2.709728 4.213153 2.135538 2.973577 3.819033 7.320778 8.936847 6.413758 6.807166 6.841644 7.747408 2.183525 2.853140 1.109984 3.365186 2.187010 2.830538 5.419139 6.722339 7.283176 7.713486 8.576727 8.972796 9.351470 3.083174 2.685143 0.000000 2.131071 2.104625 4.143591 2.656266 4.401313 5.084769 4.519603 3.951181 6.889106 2.435529 5.445315 3.196548 5.749755 2.809680 2.203280 3.358505 1.115252 2.695047 4.027969 2.680302 3.783808 3.957009 5.134284 5.322091 6.265675 6.342593 2.617487 3.105752 4.045225 0.000000 2.139991 3.999083 4.122878 4.327287 2.705634 2.868523 3.016400 6.366470 8.303225 4.696102 6.657066 5.628334 7.245019 2.740363 3.303208 2.176722 2.698970 1.116658 2.146636 4.430378 5.843333 6.303644 7.030868 7.700531 8.319017 8.611168 2.512781 4.005925 3.093183 2.459362 0.000000 4.720284 5.627175 0.991785 3.762426 2.441122 5.016507 6.327224 7.137856 10.868095 6.760621 8.888723 7.118767 9.607731 2.000442 3.263659 2.601970 4.484908 4.057975 5.163397 6.908855 7.953735 8.007106 9.164726 9.161930 10.227747 10.218512 2.391530 3.519701 2.901574 4.761741 4.279411 0.000000 4.443900 3.790038 2.414137 0.992562 4.835876 6.788425 7.049607 4.143318 8.981515 4.554220 7.320865 4.432550 7.716102 2.549189 1.991825 4.026489 3.270887 4.737511 6.211075 5.162906 5.677856 5.337742 6.894710 6.258751 7.675316 7.387014 2.795300 2.440309 4.342455 3.529727 4.867378 3.294614 0.000000 4.041485 6.093824 3.775303 5.686837 0.994724 1.966747 4.002190 8.625921 10.559025 7.368395 8.591200 8.117309 9.450950 3.249185 4.530805 2.002525 4.797785 2.683514 2.803550 6.883131 8.304082 8.796232 9.406241 10.160702 10.714612 11.051384 3.447569 4.807662 2.417207 4.982364 2.944085 3.340832 5.760732 0.000000 2.869232 2.107163 6.546451 4.955446 6.641995 6.110666 4.346489 5.212970 3.743724 3.910384 2.178982 4.083620 2.632968 5.346843 4.268006 5.300933 2.950165 4.251207 4.712967 1.096679 2.186831 3.482656 2.743443 4.679754 4.154805 4.948160 5.669606 4.321894 5.380376 3.378648 4.616705 7.280278 5.875391 6.883965 0.000000 2.942472 2.129348 6.250104 4.384776 6.322978 6.166777 4.698636 4.164018 4.806694 2.339000 3.819805 2.935362 3.825467 4.935482 3.993761 5.152291 2.522933 4.041062 4.818259 1.104807 2.162148 2.873257 3.309038 4.223420 4.528010 4.898643 4.903600 4.493908 5.587933 2.305893 3.963120 6.933509 5.368211 6.687480 1.804980 0.000000 4.339645 6.677716 6.141357 7.402268 3.651098 0.995291 2.406277 9.840785 9.863944 8.186954 8.026452 9.017474 8.971509 5.269733 6.040289 3.771756 5.673419 3.292759 1.986741 6.976826 8.494304 9.350299 9.327255 10.746190 10.732953 11.378712 5.536663 6.156277 3.813938 5.920268 3.715511 5.951895 7.753945 2.801059 6.587436 6.767022 0.000000 7.133052 4.930597 8.455228 5.599724 9.914906 10.657983 9.502736 2.452272 6.037211 3.746202 6.134354 2.598196 5.379031 7.749315 6.415368 8.744525 5.897007 8.270476 9.423904 4.726578 3.467332 2.162477 3.887447 1.093141 3.432969 2.188968 7.678887 6.756604 9.088725 5.737337 8.174501 9.345577 6.291262 10.603280 5.617457 4.954605 11.407432 0.000000 7.514532 5.623743 10.246262 7.835185 11.148024 10.919914 9.097803 6.056060 2.455966 6.100000 3.737955 5.375318 2.593659 9.344921 7.903715 9.753300 6.984284 8.940535 9.531027 4.766915 3.466228 3.885243 2.165820 3.433190 1.092984 2.185669 9.621048 7.816320 9.755944 7.246784 9.195969 11.159284 8.665715 11.541909 4.820626 5.411083 11.385212 4.357489 0.000000 8.265166 6.052561 10.212154 7.471921 11.535426 11.847249 10.325172 4.838177 4.826103 5.642123 5.651074 4.621226 4.618046 9.455931 7.999582 10.222360 7.314388 9.598127 10.507953 5.503779 3.983291 3.428744 3.430750 2.175835 2.172841 1.093410 9.568392 8.087503 10.380344 7.374641 9.677074 11.148687 8.205304 12.107099 6.024264 5.972890 12.470331 2.532155 2.528581 0.000000 C13H14N2O11 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 0 0 0 0 0 0 360.1458999999998 AuxInfo=1/0/N:26,24,25,20,21,22,23,14,16,15,18,19,17,12,13,3,5,4,6,7,8,10,9,11,2,1/E:(2,3)(6,7)(14,15)(21,22,23,24)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,12.3,20.1,21.1,22.1,23.1,24.1/rA:40OOOOOOO1O1O1O1O1NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s8s10;s9s11;s3;s4s14;s5s14;s1s2s15;s1s16;s6s7s18;s2;s20;s12s21;s13s21;s22;s23;s24s25;s14;s15;s16;s17;s18;s3;s4;s5;s20;s20;s6;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3140344 0.1181267 0.0932102 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= 17020 NPrTT= 88998 LenC2= 13864 LenP2D= 43044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.10D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 274 274 276 276 276 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1438.13448242701 -1438.12951158839 0.004970838625 -1432.35998657838 5.769525010009 -1437.86234498021 -5.502358401831 -1436.97807692291 0.884268057301 -1438.81427860749 -1.836201684579 -1438.78876943247 0.025509175015 -1438.77040873023 0.018360702247 -1438.85228235465 -0.081873624428 -1438.85417888318 -0.001896528523 -1438.85431994414 -0.000141060965 -1438.85436700536 -0.000047061218 -1438.85439095782 -0.000023952456 -1438.85439756005 -0.000006602235 -1438.85446226059 -0.000064700541 -1438.85445940621 0.000002854385 -1438.85446299892 -0.000003592718 -1438.85446289416 0.000000104767 -1438.85446314911 -0.000000254957 -1438.85446321892 -0.000000069807 -1438.85446322440 -0.000000005481 -1438.85446322511 -0.000000000704 -1438.85446322508 0.000000000026 -1438.85446322501 0.000000000065 -1438.85446323 24 1.432803599112e+03 -8.327617709396e+03 2.980037806121e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878307142. IVT= 271966 IEndB= 271966 NGot= 2818572288 MDV= 1952333787 LenX= 1952333787 LenY= 1952250402 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= 41616 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047240. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 5.26D+02 9.62D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.05D+03 1.20D+01. 120 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 1.79D+00 1.05D-01. 120 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 3.31D-03 4.00D-03. 109 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 8.51D-07 5.52D-05. 21 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 5.69D-11 4.66D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 1.29D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 613 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.750 -1.900 223.833 10.968 -3.321 119.548 485.376 -11.526 470.595 21.930 8.277 242.147 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3753.600S Sat Sep 2 02:27:48 2017 -18.84536 -18.82191 -18.82107 -18.81853 -18.81697 -18.79906 -18.79351 -18.79321 -18.77793 -18.77548 -18.76134 -14.23131 -14.22796 -10.06859 -10.01471 -10.00506 -10.00261 -9.99739 -9.98476 -9.97824 -9.96973 -9.96900 -9.96431 -9.96414 -9.96383 -9.95936 -1.13120 -1.12795 -1.04787 -0.99662 -0.97574 -0.97290 -0.97130 -0.96055 -0.94571 -0.93845 -0.92559 -0.85332 -0.78270 -0.76082 -0.73572 -0.72663 -0.69837 -0.66145 -0.65632 -0.62850 -0.58871 -0.57891 -0.57152 -0.55457 -0.54622 -0.51353 -0.50752 -0.50029 -0.49769 -0.48764 -0.48495 -0.48048 -0.47436 -0.47211 -0.46253 -0.45734 -0.45576 -0.45201 -0.44185 -0.43574 -0.43218 -0.42507 -0.40909 -0.40111 -0.39051 -0.38415 -0.38006 -0.37701 -0.37299 -0.36426 -0.36127 -0.32859 -0.30973 -0.30835 -0.30336 -0.29847 -0.29549 -0.28852 -0.28676 -0.28347 -0.28169 -0.27490 -0.26770 -0.26475 -0.25501 -0.25256 -0.25095 -0.24139 -0.23859 -0.23058 -0.22238 -0.15444 -0.15086 -0.08664 -0.08291 -0.07813 -0.00508 0.01187 0.01787 0.02793 0.04919 0.05789 0.06076 0.07483 0.07843 0.08125 0.08523 0.09459 0.10453 0.10747 0.11154 0.11880 0.12172 0.12685 0.13135 0.13680 0.14748 0.14984 0.15120 0.15322 0.16520 0.17258 0.17369 0.18375 0.19234 0.19438 0.20234 0.20408 0.21052 0.21563 0.22190 0.23358 0.23863 0.24391 0.24702 0.26137 0.27296 0.28357 0.28455 0.29069 0.30223 0.30566 0.30758 0.31456 0.32248 0.32926 0.33141 0.33430 0.34298 0.34434 0.35221 0.35516 0.36230 0.37147 0.37928 0.38411 0.39265 0.39467 0.40323 0.41318 0.41965 0.43325 0.44540 0.45092 0.46177 0.46555 0.47565 0.48763 0.49434 0.49626 0.50235 0.51879 0.53056 0.53394 0.53950 0.54903 0.56795 0.57266 0.58075 0.58710 0.59293 0.60321 0.60862 0.61695 0.62286 0.63840 0.64468 0.65045 0.65655 0.67497 0.68788 0.71555 0.72602 0.73034 0.74201 0.74870 0.75419 0.76227 0.77158 0.78549 0.78696 0.79481 0.80111 0.81420 0.81646 0.82962 0.84371 0.85002 0.86294 0.87588 0.88146 0.88939 0.90158 0.90968 0.91299 0.92622 0.93051 0.95515 0.96883 0.98234 1.00213 1.01764 1.03087 1.03997 1.05906 1.08026 1.09047 1.09847 1.11522 1.13371 1.15092 1.16349 1.18791 1.19070 1.20121 1.21820 1.24610 1.26208 1.27216 1.27588 1.34351 1.36477 1.39851 1.41222 1.46745 1.54467 1.55799 1.58944 1.65782 1.67327 1.68390 1.69215 1.73901 1.76625 1.78887 1.87095 22.25042 22.34351 22.46052 22.50678 22.52171 22.55053 22.56182 22.59230 22.61078 22.62300 22.64318 22.65618 22.73450 31.29417 31.33359 41.41389 41.43221 41.44584 41.47058 41.49800 41.50444 41.51556 41.52900 41.54377 41.54927 41.59261 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 35 36 37 38 39 40 O O O O O O O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.250415 -0.246893 -0.460314 -0.443778 -0.469123 -0.473610 -0.168886 -0.163998 -0.181295 -0.208732 -0.170650 0.038296 -0.000638 -0.153419 -0.091558 -0.155069 -0.002149 -0.096060 0.154213 -0.401866 0.323700 0.264557 0.207494 -0.356638 -0.344716 -0.204493 0.227759 0.241000 0.245624 0.225194 0.246534 0.369536 0.366554 0.382996 0.283741 0.239921 0.401634 0.285224 0.284490 0.255835 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 22 23 24 25 26 O O O O O O O O O O O N N C C C C C C C C C C C C C -0.250415 -0.246893 -0.090778 -0.077224 -0.086127 -0.071977 -0.168886 -0.163998 -0.181295 -0.208732 -0.170650 0.038296 -0.000638 0.074340 0.149441 0.090555 0.223045 0.150474 0.154213 0.121796 0.323700 0.264557 0.207494 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