Gaussian 09 GINC-KIMIK2151 CBGUSER 000160887 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.2002999999998 0 1 AuxInfo=1/0/N:13,24,22,23,15,16,7,8,9,19,14,21,11,10,20,12,18,17,6,5,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:38OO1O1O1OCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s9;s2s8s10;s10;s6;s12;s9;s14s15;s3s12;s4s14;s17;s18s19;s5s20;s19;s21;s22s23;s7;s7;s8;s8;s13;s13;s13;s15;s16;s1;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15203.inp" -scrdir="/scratch/" chk=000160887.chk nprocshared=12 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 000160887 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 16 16 16 16 16 12 12 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 (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 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 13 14 14 15 15 16 17 18 19 19 20 21 22 22 23 23 24 6 34 11 17 18 21 38 7 8 13 9 25 26 11 27 28 10 15 11 12 14 17 29 30 31 16 18 16 32 33 19 20 20 22 21 23 24 35 24 36 37 1.4318 0.9724 1.2264 1.2243 1.2247 1.363 0.9724 1.5324 1.5243 1.531 1.5128 1.0979 1.0982 1.5096 1.096 1.0972 1.4093 1.4022 1.4894 1.4139 1.4035 1.4877 1.096 1.096 1.0949 1.397 1.4804 1.391 1.0877 1.0867 1.4742 1.473 1.3929 1.3992 1.399 1.3952 1.3952 1.0867 1.3942 1.087 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 A70 A71 6 21 1 1 1 7 7 8 6 6 6 9 9 25 6 6 6 11 11 27 7 7 10 9 9 11 2 2 8 10 10 14 6 6 6 29 29 30 12 12 16 9 9 16 14 14 15 3 3 12 4 4 14 17 17 20 18 18 19 5 5 20 19 19 24 21 21 24 22 22 23 1 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 34 38 7 8 13 8 13 13 9 25 26 25 26 26 11 27 28 27 28 28 10 15 15 11 12 12 8 10 10 14 17 17 29 30 31 30 31 31 16 18 18 16 32 32 15 33 33 12 19 19 14 20 20 20 22 22 19 21 21 20 23 23 24 35 35 24 36 36 23 37 37 108.0485 109.5423 109.4096 108.3371 107.3691 110.7173 110.5854 110.3302 114.5273 109.2873 109.621 108.6964 106.7012 107.7838 109.7851 112.3812 110.2849 108.6683 107.5506 108.0293 123.2859 117.4352 119.2189 116.7979 120.0445 123.002 121.0599 121.6127 117.2631 119.2676 123.2411 117.3102 110.8114 110.8548 111.698 106.4559 108.457 108.3769 120.4554 121.1596 118.3811 120.8715 120.2088 118.9124 119.922 121.4921 118.582 121.7235 118.9483 119.2064 120.8901 120.2579 118.8417 119.9636 119.9732 120.0379 119.7748 120.1582 120.0624 122.747 117.4166 119.8337 119.8407 121.2829 118.876 120.1135 120.9212 118.9648 120.1101 119.9338 119.9559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 38 38 1 1 1 8 8 8 13 13 13 1 1 1 7 7 7 13 13 13 1 1 1 7 7 7 8 8 8 6 6 25 25 26 26 6 6 27 27 28 28 7 7 15 15 7 7 10 10 9 9 12 12 9 9 11 11 10 10 17 17 10 10 14 14 12 12 18 18 12 12 16 16 9 9 32 32 3 3 12 12 4 4 14 14 17 17 22 22 17 17 20 20 18 18 19 19 5 5 20 20 19 19 35 35 21 21 36 36 1 1 1 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 6 6 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 7 8 13 20 23 9 25 26 9 25 26 9 25 26 11 27 28 11 27 28 11 27 28 29 30 31 29 30 31 29 30 31 10 15 10 15 10 15 2 10 2 10 2 10 11 12 11 12 16 32 16 32 2 8 2 8 14 17 14 17 16 18 16 18 3 19 3 19 15 33 15 33 4 20 4 20 14 33 14 33 20 22 20 22 19 21 19 21 18 21 18 21 24 35 24 35 5 23 5 23 24 36 24 36 23 37 23 37 22 37 22 37 59.7396 -179.4689 -60.314 -179.8327 -0.4242 77.3215 -44.8856 -162.809 -42.0115 -164.2186 77.858 -164.6158 73.1771 -44.7463 -62.454 176.4807 55.8802 57.523 -63.5423 175.8572 -179.7243 59.2104 -61.3901 -57.0409 60.9346 -178.0891 -176.3436 -58.3681 62.6082 60.8266 178.8021 -60.2217 18.5342 -164.3092 141.0622 -41.7813 -102.9502 74.2064 126.0377 -51.0931 -110.6867 72.1825 6.0247 -171.1061 -9.9154 174.4825 172.9763 -2.6259 -178.6908 2.2978 -1.4142 179.5744 -150.4043 26.7096 25.056 -157.8301 5.3572 -169.6144 -169.9615 15.0669 -4.1164 175.1479 171.1511 -9.5846 20.6785 -163.3771 -154.3849 21.5595 0.1288 -179.145 -179.1556 1.5706 174.6517 -6.5134 -6.0692 172.7657 2.6803 -178.0249 -178.2957 0.9991 158.6619 -19.5085 -17.396 164.4336 -170.036 9.1828 11.1215 -169.6597 0.8625 -178.357 179.0317 -0.1879 178.6296 -1.6028 0.4607 -179.7718 0.0069 -179.3879 179.2234 -0.1714 -179.1687 0.5694 0.2578 179.9959 -0.3746 179.8092 179.8523 0.0361 0.0156 179.8317 -179.7276 0.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12680 LenP2D= 40707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00338 0.00354 0.00780 0.00952 0.01159 0.01258 0.01347 0.01526 0.01583 0.01633 0.01763 0.01779 0.01843 0.01900 0.02075 0.02119 0.02125 0.02126 0.02139 0.02154 0.02157 0.02160 0.02169 0.02181 0.02873 0.02961 0.03750 0.03912 0.04444 0.04561 0.05460 0.05540 0.05629 0.05838 0.06094 0.08313 0.08845 0.08908 0.09698 0.10756 0.14401 0.15113 0.15977 0.15995 0.16000 0.16000 0.16000 0.16002 0.16011 0.16058 0.16268 0.16749 0.19761 0.22103 0.22564 0.22917 0.23578 0.23828 0.24072 0.24237 0.24632 0.24716 0.24922 0.24968 0.25019 0.26825 0.28085 0.28431 0.28986 0.29747 0.29968 0.31546 0.32820 0.33385 0.33798 0.33861 0.34001 0.34105 0.34131 0.34171 0.34256 0.34795 0.35027 0.35093 0.35169 0.35204 0.35259 0.35343 0.36364 0.39185 0.39376 0.41096 0.42394 0.43350 0.44716 0.45323 0.45610 0.46028 0.46292 0.46460 0.47272 0.48827 0.52483 0.52826 0.52958 0.88310 0.92841 0.93509 RFO step: Lambda=-1.55710675D-06. 1 2 3 0.00129547 0.00000153 0.00000000 0.00000230 0.00000208 0.00000208 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 A70 A71 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 2.80734 1.87387 2.37561 2.39372 2.39958 2.63094 1.87461 2.92651 2.92373 2.90918 2.87604 2.09361 2.09861 2.87902 2.09244 2.08231 2.68656 2.68551 2.85336 2.69908 2.68229 2.83079 2.08511 2.09308 2.08843 2.68172 2.84970 2.64950 2.07195 2.06817 2.83417 2.81801 2.70503 2.66730 2.70249 2.68236 2.66459 2.06581 2.66043 2.07492 2.06866 1.90115 1.92621 1.91560 1.80527 1.91794 1.92161 1.94632 1.95204 2.00464 1.91185 1.88818 1.92181 1.88227 1.84805 1.92351 1.90296 1.92048 1.91154 1.89939 1.90585 2.12159 2.08244 2.07858 2.06546 2.08751 2.12311 2.13464 2.12272 2.02209 2.09612 2.13213 2.04482 1.91493 1.93831 1.94849 1.88719 1.89245 1.88071 2.08471 2.13661 2.06146 2.11282 2.07943 2.09062 2.09686 2.05838 2.12784 2.12731 2.10614 2.04530 2.08453 2.15383 2.04440 2.11000 2.04997 2.12276 2.08486 2.14450 2.05343 2.08128 2.10048 2.10139 2.08878 2.06862 2.12579 2.10524 2.08378 2.09416 2.09457 2.10000 2.08861 1.11899 -3.11403 -1.02743 3.12105 -0.01171 1.19691 -0.97620 -2.98298 -0.77920 -2.95231 1.32410 -2.95670 1.15338 -0.85340 -1.03691 -3.13557 1.05781 1.00904 -1.08962 3.10375 -3.09994 1.08459 -1.00523 -0.92781 1.15756 -3.02623 -3.05604 -0.97067 1.12873 1.06677 -3.13104 -1.03164 0.41568 -2.76276 2.58353 -0.59491 -1.69087 1.41387 2.16481 -0.88539 -2.02490 1.20809 0.05741 -2.99279 -0.26270 3.00462 2.91567 -0.10021 -3.11633 0.05256 -0.01067 -3.12497 -2.54533 0.50555 0.46785 -2.76445 0.15597 -2.82889 -2.85563 0.44270 -0.09983 3.01083 2.89270 -0.27983 0.42847 -2.81366 -2.56075 0.48030 -0.01141 -3.13768 -3.12339 0.03353 3.10019 -0.07170 -0.07195 3.03935 0.06718 -3.09037 -3.10188 0.02376 2.70043 -0.40909 -0.34191 2.83175 -2.95187 0.15864 0.22133 -2.95135 -0.01289 -3.12500 3.09528 -0.01683 3.13164 -0.01212 0.02236 -3.12139 0.03972 -3.11071 -3.13243 0.00033 -3.13992 -0.00198 0.01061 -3.13464 -0.01097 3.12773 3.13285 -0.01163 -0.00530 3.13916 3.13997 0.00125 -0.00007 0.00012 0.00018 0.00019 0.00021 0.00002 0.00015 0.00009 -0.00009 0.00007 0.00014 0.00002 0.00001 0.00016 0.00007 0.00007 0.00018 -0.00001 0.00007 -0.00006 0.00011 0.00004 0.00007 0.00007 0.00003 -0.00001 0.00007 0.00016 0.00003 0.00003 0.00018 0.00031 0.00011 0.00002 0.00018 0.00017 0.00011 0.00002 -0.00003 0.00007 0.00003 0.00014 -0.00002 0.00004 -0.00004 0.00002 -0.00004 -0.00003 0.00006 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00016 0.00000 -0.00002 -0.00007 -0.00008 0.00001 0.00004 -0.00006 0.00002 -0.00004 -0.00001 0.00005 -0.00007 0.00012 -0.00006 0.00000 -0.00003 0.00003 -0.00005 -0.00002 0.00001 0.00003 0.00003 0.00001 0.00002 0.00007 -0.00010 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00009 -0.00007 -0.00012 0.00018 -0.00006 0.00010 -0.00011 0.00001 -0.00007 0.00008 0.00000 0.00008 -0.00002 -0.00006 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00003 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-0.00228 0.00297 0.00286 0.00315 0.00304 0.00345 0.00334 0.00127 0.00307 0.00213 0.00393 0.00088 0.00268 -0.00114 -0.00038 -0.00102 -0.00027 0.00032 0.00019 0.00020 0.00008 -0.00042 -0.00226 -0.00120 -0.00303 0.00001 0.00045 0.00079 0.00123 0.00028 0.00024 -0.00012 -0.00016 -0.00109 -0.00052 -0.00065 -0.00008 -0.00034 -0.00049 -0.00031 -0.00045 0.00032 0.00048 0.00029 0.00045 0.00010 0.00026 0.00023 0.00039 0.00050 0.00095 -0.00005 0.00040 -0.00042 -0.00042 -0.00058 -0.00058 0.00038 0.00039 -0.00009 -0.00008 -0.00045 -0.00060 -0.00001 -0.00015 0.00037 0.00010 0.00036 0.00010 -0.00029 -0.00015 -0.00002 0.00011 0.00008 0.00007 0.00023 0.00022 -0.00007 -0.00006 -0.00021 -0.00020 -0.00032 0.00016 0.00015 0.00012 0.00013 -0.00005 0.00021 0.00025 -0.00029 0.00021 0.00036 0.00005 0.00000 0.00056 0.00019 0.00017 0.00031 -0.00008 0.00022 -0.00011 0.00018 0.00014 0.00018 0.00016 0.00006 -0.00009 0.00019 0.00028 0.00007 0.00006 0.00042 0.00078 0.00014 0.00001 0.00030 0.00031 0.00018 0.00005 -0.00010 0.00017 0.00007 0.00075 -0.00028 0.00037 -0.00002 0.00023 -0.00010 -0.00040 -0.00004 0.00020 0.00009 0.00000 -0.00047 0.00005 0.00014 0.00151 0.00017 -0.00008 -0.00023 -0.00104 -0.00034 0.00034 -0.00045 0.00010 -0.00011 -0.00005 0.00012 -0.00061 0.00019 0.00016 0.00002 -0.00008 -0.00002 -0.00023 -0.00016 0.00004 0.00009 0.00022 0.00005 0.00009 0.00029 -0.00038 -0.00008 0.00005 0.00003 -0.00002 0.00010 -0.00007 -0.00003 0.00025 -0.00022 -0.00036 0.00050 -0.00016 0.00036 -0.00037 0.00000 -0.00028 0.00019 0.00009 0.00035 -0.00015 -0.00020 -0.00004 0.00005 -0.00001 0.00007 0.00003 -0.00010 0.00009 0.00000 -0.00008 -0.00004 0.00001 0.00007 -0.00019 0.00016 0.00081 0.00122 0.00100 0.00068 0.00108 0.00087 0.00109 0.00149 0.00128 -0.00217 -0.00293 -0.00256 -0.00180 -0.00255 -0.00218 -0.00241 -0.00316 -0.00280 -0.00255 -0.00268 -0.00270 -0.00291 -0.00304 -0.00306 -0.00246 -0.00259 -0.00261 0.00068 0.00059 0.00058 0.00048 0.00052 0.00043 -0.00095 0.00219 0.00006 0.00320 -0.00112 0.00202 -0.00014 0.00021 -0.00004 0.00031 0.00010 -0.00008 0.00001 -0.00016 0.00147 -0.00170 0.00110 -0.00207 -0.00060 -0.00002 -0.00022 0.00036 0.00056 0.00077 -0.00001 0.00021 -0.00055 -0.00057 0.00002 -0.00001 -0.00024 -0.00039 -0.00046 -0.00061 0.00029 -0.00024 0.00051 -0.00002 -0.00005 0.00011 0.00013 0.00029 -0.00038 -0.00005 -0.00034 -0.00001 -0.00066 -0.00055 -0.00009 0.00002 0.00037 0.00026 0.00001 -0.00009 -0.00028 -0.00035 0.00005 -0.00002 0.00033 -0.00003 0.00043 0.00008 -0.00037 -0.00019 -0.00001 0.00017 0.00002 -0.00006 0.00009 0.00000 -0.00004 0.00005 -0.00022 -0.00013 2.80702 1.87404 2.37575 2.39385 2.39971 2.63088 1.87481 2.92676 2.92344 2.90939 2.87641 2.09366 2.09861 2.87959 2.09263 2.08249 2.68686 2.68543 2.85358 2.69897 2.68247 2.83094 2.08530 2.09324 2.08850 2.68163 2.84989 2.64978 2.07202 2.06823 2.83459 2.81879 2.70517 2.66731 2.70279 2.68267 2.66478 2.06585 2.66033 2.07509 2.06873 1.90191 1.92593 1.91597 1.80526 1.91817 1.92152 1.94592 1.95200 2.00484 1.91194 1.88818 1.92134 1.88232 1.84819 1.92503 1.90314 1.92039 1.91131 1.89835 1.90550 2.12193 2.08199 2.07868 2.06535 2.08746 2.12323 2.13403 2.12291 2.02225 2.09614 2.13205 2.04480 1.91470 1.93815 1.94853 1.88729 1.89267 1.88076 2.08480 2.13691 2.06108 2.11274 2.07948 2.09065 2.09684 2.05848 2.12777 2.12728 2.10638 2.04508 2.08417 2.15433 2.04424 2.11036 2.04960 2.12276 2.08458 2.14470 2.05351 2.08163 2.10034 2.10119 2.08874 2.06866 2.12578 2.10531 2.08381 2.09406 2.09466 2.10000 2.08853 1.11895 -3.11402 -1.02736 3.12086 -0.01155 1.19772 -0.97498 -2.98198 -0.77852 -2.95123 1.32497 -2.95561 1.15487 -0.85212 -1.03908 -3.13849 1.05525 1.00724 -1.09217 3.10157 -3.10235 1.08142 -1.00803 -0.93036 1.15487 -3.02893 -3.05894 -0.97371 1.12567 1.06432 -3.13363 -1.03425 0.41636 -2.76217 2.58411 -0.59443 -1.69035 1.41431 2.16386 -0.88320 -2.02484 1.21129 0.05629 -2.99077 -0.26284 3.00482 2.91563 -0.09990 -3.11623 0.05248 -0.01066 -3.12513 -2.54386 0.50386 0.46895 -2.76652 0.15536 -2.82891 -2.85585 0.44306 -0.09927 3.01160 2.89269 -0.27962 0.42792 -2.81423 -2.56073 0.48030 -0.01165 -3.13807 -3.12385 0.03291 3.10047 -0.07194 -0.07144 3.03933 0.06713 -3.09026 -3.10176 0.02405 2.70005 -0.40914 -0.34225 2.83174 -2.95253 0.15809 0.22124 -2.95133 -0.01252 -3.12474 3.09530 -0.01693 3.13135 -0.01247 0.02241 -3.12141 0.04005 -3.11073 -3.13200 0.00040 -3.14029 -0.00217 0.01059 -3.13448 -0.01095 3.12767 3.13294 -0.01163 -0.00534 3.13921 3.13975 0.00112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000310 0.000061 0.007539 0.001295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.059635e-06 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 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 13 14 14 15 15 16 17 18 19 19 20 21 22 22 23 23 24 6 34 11 17 18 21 38 7 8 13 9 25 26 11 27 28 10 15 11 12 14 17 29 30 31 16 18 16 32 33 19 20 20 22 21 23 24 35 24 36 37 1.4856 0.9916 1.2571 1.2667 1.2698 1.3922 0.992 1.5486 1.5472 1.5395 1.5219 1.1079 1.1105 1.5235 1.1073 1.1019 1.4217 1.4211 1.5099 1.4283 1.4194 1.498 1.1034 1.1076 1.1052 1.4191 1.508 1.4021 1.0964 1.0944 1.4998 1.4912 1.4314 1.4115 1.4301 1.4194 1.41 1.0932 1.4078 1.098 1.0947 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A70 A71 6 21 1 1 1 7 7 8 6 6 6 9 9 25 6 6 6 11 11 27 7 7 10 9 9 11 2 2 8 10 10 14 6 6 6 29 29 30 12 12 16 9 9 16 14 14 15 3 3 12 4 4 14 17 17 20 18 18 19 5 5 20 19 19 24 21 21 24 22 22 23 1 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 34 38 7 8 13 8 13 13 9 25 26 25 26 26 11 27 28 27 28 28 10 15 15 11 12 12 8 10 10 14 17 17 29 30 31 30 31 31 16 18 18 16 32 32 15 33 33 12 19 19 14 20 20 20 22 22 19 21 21 20 23 23 24 35 35 24 36 36 23 37 37 108.928 110.3638 109.7556 103.4346 109.89 110.1003 111.5159 111.8438 114.8575 109.5408 108.1847 110.1116 107.8461 105.8856 110.2093 109.0318 110.0351 109.5234 108.8273 109.197 121.5583 119.3149 119.0937 118.3421 119.6056 121.645 122.306 121.623 115.8572 120.0986 122.1621 117.1597 109.7176 111.0572 111.6403 108.1282 108.4292 107.7568 119.4452 122.4188 118.1131 121.0554 119.1427 119.7835 120.1411 117.9363 121.9165 121.8859 120.6726 117.1871 119.4347 123.4054 117.1356 120.8938 117.4548 121.625 119.4535 122.871 117.6526 119.2484 120.3488 120.4008 119.6782 118.5231 121.7986 120.6213 119.3917 119.9866 120.0101 120.3211 119.6686 -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 = 0.0001|-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 = 0.0002|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 34 34 34 38 38 1 1 1 8 8 8 13 13 13 1 1 1 7 7 7 13 13 13 1 1 1 7 7 7 8 8 8 6 6 25 25 26 26 6 6 27 27 28 28 7 7 15 15 7 7 10 10 9 9 12 12 9 9 11 11 10 10 17 17 10 10 14 14 12 12 18 18 12 12 16 16 9 9 32 32 3 3 12 12 4 4 14 14 17 17 22 22 17 17 20 20 18 18 19 19 5 5 20 20 19 19 35 35 21 21 36 1 1 1 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 6 6 6 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 15 15 15 15 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 7 8 13 20 23 9 25 26 9 25 26 9 25 26 11 27 28 11 27 28 11 27 28 29 30 31 29 30 31 29 30 31 10 15 10 15 10 15 2 10 2 10 2 10 11 12 11 12 16 32 16 32 2 8 2 8 14 17 14 17 16 18 16 18 3 19 3 19 15 33 15 33 4 20 4 20 14 33 14 33 20 22 20 22 19 21 19 21 18 21 18 21 24 35 24 35 5 23 5 23 24 36 24 36 23 37 23 37 22 37 22 64.1132 -178.4209 -58.8674 178.8231 -0.671 68.5778 -55.932 -170.9121 -44.6451 -169.1548 75.8651 -169.4063 66.084 -48.8961 -59.4105 -179.6548 60.6078 57.8137 -62.4305 177.832 -177.6135 62.1422 -57.5952 -53.1596 66.3232 -173.39 -175.098 -55.6152 64.6717 61.1216 -179.3956 -59.1088 23.8167 -158.2946 148.0255 -34.0859 -96.8796 81.009 124.0345 -50.7293 -116.018 69.2183 3.2894 -171.4744 -15.0514 172.1518 167.0554 -5.7414 -178.5527 3.0113 -0.6115 -179.0476 -145.8366 28.9661 26.806 -158.3913 8.9363 -162.0836 -163.6154 25.3647 -5.7197 172.5076 165.7394 -16.0333 24.5498 -161.2109 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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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2002999999998 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4.982265 10.454240 5.192578 7.564558 6.580695 3.791939 4.350500 2.439534 2.860349 2.456134 1.410043 1.407839 0.000000 2.696730 4.997703 6.299393 6.856234 9.165904 2.184824 1.107892 3.491117 2.168703 3.419684 3.893788 4.609456 2.845742 4.865440 2.689899 4.068274 5.954550 6.331529 7.158921 7.320963 8.680511 8.361691 9.691143 9.552627 0.000000 3.424696 4.767606 5.519247 6.921543 9.191642 2.169107 1.110536 2.892312 2.141384 3.112025 3.517985 4.317873 2.688551 4.792446 2.964314 4.236685 5.448393 6.275557 6.801068 7.148028 8.566490 7.936176 9.489589 9.214703 1.770383 0.000000 3.359492 3.126054 4.091694 7.610438 9.291819 2.176484 2.785218 1.107272 3.203846 2.905553 2.162098 4.102125 2.809857 5.240167 4.552853 5.416045 4.572318 6.599899 6.069644 6.926779 8.320784 6.823729 8.878949 8.222218 3.829187 2.701012 0.000000 2.615991 2.551764 4.630552 8.324553 9.758936 2.185430 3.497429 1.101912 3.961079 3.489497 2.149148 4.695053 2.786669 5.936932 5.378913 6.211694 5.069017 7.244521 6.464412 7.410467 8.732954 7.054472 9.167192 8.421260 4.333560 3.873314 1.800736 0.000000 2.670769 4.892924 6.954606 9.743388 11.580381 2.175694 3.505081 2.808494 4.749258 5.039738 4.194099 6.451503 1.103395 7.399694 5.987470 7.189657 7.218837 8.859459 8.634301 9.353874 10.729807 9.417479 11.360185 10.768751 3.813168 3.734448 3.189572 2.586429 0.000000 2.797808 5.658479 7.478066 9.288887 11.418664 2.195925 2.781936 3.523510 4.261327 5.040404 4.708900 6.448635 1.107612 7.095225 5.204553 6.550732 7.509581 8.595186 8.883770 9.356304 10.748791 9.875839 11.575046 11.183887 2.627372 2.953119 3.816893 3.810058 1.790197 0.000000 3.445611 5.251033 6.647120 9.227905 11.272539 2.201403 2.861800 2.822552 4.214484 4.718719 4.241756 6.102080 1.105152 6.933300 5.342941 6.601272 6.935373 8.422025 8.405335 9.049559 10.472819 9.300015 11.197691 10.672538 3.300589 2.548617 2.624553 3.137600 1.791602 1.787400 0.000000 4.581798 5.705008 6.089904 4.855842 7.424763 4.194388 2.726004 4.968636 2.176991 3.441270 4.683219 3.917104 5.179363 3.437597 1.096427 2.166815 5.384807 4.677095 6.248311 5.971639 7.217484 7.622291 8.433677 8.610135 2.471643 3.028434 5.143487 5.993117 6.158350 5.076156 5.421218 0.000000 6.181190 6.097232 5.683695 2.431848 5.090888 5.997344 4.727072 6.288503 3.459558 3.929458 5.414445 3.430420 7.268667 2.160291 2.187694 1.094428 4.638847 2.667534 4.912068 4.144828 5.148572 6.312196 6.498708 6.991195 4.784760 5.071135 6.471078 7.288056 8.143586 7.363168 7.511795 2.525482 0.000000 0.991611 4.359787 6.637757 7.978865 9.845247 2.036158 2.691187 3.265108 3.484690 4.025817 3.719585 5.279048 2.646678 5.879393 4.382518 5.484600 6.383594 7.260274 7.549084 7.929052 9.215070 8.522692 10.017561 9.710841 2.484660 3.640973 4.146105 3.526676 2.915371 2.552550 3.688559 4.503275 6.302398 0.000000 7.611199 4.343276 2.513167 5.828643 5.321069 7.521426 7.567287 6.335536 6.411556 5.047414 5.014273 4.104556 8.860178 4.888237 6.919811 6.285487 2.650988 4.682382 2.158910 3.457362 3.928846 1.093178 3.442660 2.192651 8.461135 7.920085 6.457134 6.593999 9.070123 9.710237 9.014386 8.014192 6.995076 8.470777 0.000000 10.402321 7.780005 6.123797 5.070697 2.672994 10.525307 10.110110 9.752603 8.641199 7.647724 8.262685 6.273323 12.026471 6.008719 8.437244 7.225440 5.409867 4.741913 3.911066 3.462634 2.179503 3.435580 1.098003 2.175502 10.715865 10.556016 9.975968 10.237280 12.433308 12.638340 12.289549 9.376341 7.319220 11.023241 4.354690 0.000000 9.744936 6.628977 4.909228 6.253142 4.606011 9.804541 9.706163 8.743461 8.392792 7.136776 7.330716 5.946631 11.219092 6.255441 8.598065 7.653276 4.666082 5.445155 3.434822 3.955001 3.444396 2.178318 2.169338 1.094686 10.491954 10.113866 8.920387 9.027681 11.460382 11.996229 11.429539 9.655940 8.083672 10.523773 2.538796 2.498470 0.000000 10.286627 8.266925 6.791645 3.664449 0.991999 10.415436 9.718441 9.941518 8.199286 7.528871 8.484580 6.141916 11.927532 5.383458 7.636029 6.280991 5.780369 3.904850 4.418565 3.267585 1.970675 4.664311 2.472307 3.874228 10.138333 10.168964 10.184601 10.601748 12.487001 12.369525 12.217458 8.407161 6.054024 10.743217 5.744515 2.271830 4.575393 0.000000 0.5602956 0.1446417 0.1211980 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= 257 257 257 257 257 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12652 LenP2D= 40480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.03D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 257 257 257 257 257 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1106.67014934575 -1106.75612100252 -0.085971656772 -1106.73532803497 0.020792967546 -1105.02999582904 1.705332205931 -1105.02986283494 0.000132994104 -1104.19586851482 0.833994320119 -1104.57716286016 -0.381294345339 -1092.02964499887 12.547517861291 -1104.43575378626 -12.406108787395 -1106.97393536940 -2.538181583141 -1107.03861571097 -0.064680341568 -1107.10196184267 -0.063346131703 -1107.12448258785 -0.022520745178 -1107.12752732571 -0.003044737860 -1107.12836828673 -0.000840961022 -1107.12845399603 -0.000085709292 -1107.12846795589 -0.000013959866 -1107.12847048772 -0.000002531831 -1107.12847072219 -0.000000234464 -1107.12847078056 -0.000000058375 -1107.12847078868 -0.000000008120 -1107.12847078938 -0.000000000695 -1107.12847078948 -0.000000000102 -1107.12847078946 0.000000000015 -1107.12847078949 -0.000000000031 -1107.12847078945 0.000000000041 -1107.12847079 26 1.103597264191e+03 -6.573173168782e+03 2.369364200401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659646423. IVT= 238922 IEndB= 238922 NGot= 2818572288 MDV= 2168658286 LenX= 2168658286 LenY= 2168586021 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.54617520e-01 -1.00834683e+00 -1.49083974e-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 8 8 8 8 8 6 6 6 6 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 1 -0.017316008 0.020392472 0.020957248 -0.015222277 0.036846929 0.025362409 0.019685988 0.050124360 -0.031697812 -0.020543657 -0.065219478 -0.003046013 0.009335958 -0.026390767 -0.000202144 0.019147503 -0.007266399 -0.023955470 -0.007391250 0.003570720 -0.001960664 -0.003704139 0.004460856 0.007029907 0.005108613 -0.002946311 -0.001574998 0.007242299 0.000447489 -0.002874849 0.010640594 -0.015385779 -0.011995213 -0.000937842 -0.001462665 0.004898896 0.003459143 0.000632515 -0.004777403 -0.004511547 0.003798037 -0.000277552 -0.002098779 -0.006391737 0.000874609 0.007202949 -0.013244697 -0.000175673 -0.009330257 -0.026649682 0.014678632 0.010935338 0.039594304 0.000802910 -0.002691637 0.007365933 0.004685920 0.008917583 -0.019157588 0.001287847 -0.013991255 0.007332282 0.000424704 0.004297415 0.014040107 -0.001474564 -0.005948711 0.015073370 0.000719865 -0.004578519 0.004958895 0.000566887 0.004190685 -0.005507516 0.001127222 0.003982090 -0.002602480 -0.005387541 0.003481091 -0.004656277 -0.006439022 0.002067700 0.002842078 0.001384166 -0.000086953 0.005603028 0.001360563 0.003747163 -0.007567363 0.001704851 0.002148066 -0.000863617 -0.006483499 0.004676881 -0.004066915 0.000288112 -0.008094454 -0.001569872 0.000233643 0.007849735 -0.010444384 0.009725110 0.006503408 0.001797395 -0.001656146 -0.007438368 -0.002522071 0.001549412 -0.003326836 0.004709675 0.000722784 -0.017407712 0.000325156 0.003592869 0.065219478 0.013264790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1107.15386216131 -1107.15393722570 -0.000075064383 -1107.15392351821 0.000013707490 -1107.15393920692 -0.000015688712 -1107.15393964009 -0.000000433174 -1107.15393969661 -0.000000056518 -1107.15393970747 -0.000000010857 -1107.15393970792 -0.000000000448 -1107.15393970797 -0.000000000054 -1107.15393970797 0.000000000004 -1107.15393971 10 1.101947568029e+03 -6.521909988748e+03 2.344763712000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659646423. IVT= 238922 IEndB= 238922 NGot= 2818572288 MDV= 2168658286 LenX= 2168658286 LenY= 2168586021 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= 36046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.810805 -18.767941 -18.759985 -18.754701 -18.750310 -9.997776 -9.996708 -9.996289 -9.988716 -9.982409 -9.945324 -9.940709 -9.938847 -9.937761 -9.935398 -9.934836 -9.933817 -9.933448 -9.927733 -9.925999 -9.925962 -9.920279 -9.907398 -9.903788 -0.994438 -0.957225 -0.949242 -0.946699 -0.937421 -0.814358 -0.802206 -0.762165 -0.734305 -0.709619 -0.705592 -0.699213 -0.670901 -0.648597 -0.621970 -0.601699 -0.586789 -0.566011 -0.551229 -0.536834 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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 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13238 0.85940 0.94645 0.93137 1.26601 1.18315 0.97920 0.47732 0.39586 0.26866 1.13256 0.85910 0.97937 0.87432 1.26184 1.12560 0.97302 0.37650 0.28898 0.30614 1.13256 0.85910 0.97843 0.87792 1.30340 1.07390 0.97969 0.38950 0.26493 0.30579 1.13256 0.85910 0.97978 0.86728 1.31157 1.09441 0.94963 0.39124 0.24153 0.34589 1.13235 0.85935 0.95601 0.89728 1.04253 1.12949 1.27291 0.23544 0.36399 0.48662 1.17453 0.81397 0.74295 0.47579 0.90080 0.88293 0.69982 0.03972 0.05959 -0.05479 1.17425 0.81406 0.72072 0.68793 0.86843 0.89642 0.92146 0.10340 0.17444 0.25715 1.17424 0.81405 0.72457 0.68232 0.86967 0.90667 0.91997 0.08579 0.16354 0.24680 1.17442 0.81376 0.75755 0.43766 0.90782 0.92694 0.73563 -0.11330 -0.24010 0.18890 1.17433 0.81363 0.74835 0.51548 0.91261 0.91271 0.78063 -0.07809 -0.02184 0.20567 1.17461 0.81369 0.78976 0.36224 0.89646 0.84377 0.71719 0.04272 0.11102 0.11230 1.17434 0.81360 0.74941 0.51643 0.91915 0.91498 0.76860 -0.09394 -0.12630 0.19949 1.17424 0.81425 0.72470 0.70711 0.86630 0.92774 0.92292 0.14303 0.22925 0.24078 1.17435 0.81372 0.74956 0.51495 0.90768 0.92450 0.77448 -0.08910 -0.22759 0.23356 1.17437 0.81396 0.74954 0.58415 0.93238 0.92955 0.75743 0.12606 0.11942 0.24333 1.17439 0.81392 0.75461 0.58597 0.93106 0.95453 0.72157 0.11184 0.17330 0.21077 1.17455 0.81362 0.78188 0.42809 0.91729 0.83249 0.73754 0.21099 0.14321 0.14281 1.17455 0.81364 0.78185 0.39512 0.91519 0.87437 0.70110 0.20336 0.10065 0.18700 1.17436 0.81371 0.75274 0.48895 0.90321 0.92257 0.77656 -0.13327 -0.20608 0.18360 1.17428 0.81376 0.74426 0.50415 0.89361 0.91115 0.81934 -0.05958 -0.14097 0.22158 1.17446 0.81381 0.77418 0.35180 0.91407 0.81767 0.79172 -0.03451 0.03224 0.17567 1.17436 0.81398 0.75191 0.57384 0.91077 0.94713 0.76201 0.08585 0.18530 0.21225 1.17433 0.81409 0.74681 0.55026 0.92025 0.90589 0.80520 0.16948 0.06354 0.26207 1.17443 0.81409 0.75859 0.52957 0.92027 0.93262 0.74750 0.03533 0.07316 0.21488 0.51177 0.25990 0.50699 0.25657 0.50671 0.25440 0.50662 0.22619 0.50751 0.24255 0.50970 0.27993 0.50907 0.27256 0.51529 0.23804 0.50844 0.19750 0.49003 0.17679 0.50956 0.19795 0.51240 0.26246 0.51449 0.24515 0.48376 0.15616 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 O O O O O C C C C 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 H -0.439809 -0.177428 -0.165208 -0.172999 -0.375974 0.264695 -0.618268 -0.587617 0.410719 0.036512 0.136220 0.164231 -0.750309 0.223908 -0.430182 -0.431957 -0.182476 -0.146812 0.323640 0.118423 0.188904 -0.417381 -0.411915 -0.200434 0.228326 0.236440 0.238887 0.267185 0.249943 0.210372 0.218371 0.246675 0.294060 0.333175 0.292496 0.225136 0.240367 0.360084 0.00000 4.45461487e-01 -8.02032826e-01 -1.51644262e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1323 -2.0386 -0.3854 2.3635 -78.9858 -145.7876 -141.9579 -24.1650 -10.3474 -3.0387 43.2579 -23.5438 -19.7141 -24.1650 -10.3474 -3.0387 -123.0228 13.1051 3.1385 9.4815 12.1237 34.7577 -4.3092 -12.9714 0.3814 -17.8585 -6562.1317 -2096.4344 -395.3725 -154.5636 -193.9640 -193.6993 12.6834 40.1537 3.8575 -1761.7334 -1506.8735 -454.7452 -92.9857 -0.7343 1.8703 0 -1107.1539397 8.693E-9 1.016E-4 32.161226,-17.5042464,-14.6569796,-17.966054,-7.6930105,-2.2591673 C01 [X(C19H14O5)] 0.4454615 -0.8020328 -0.1516443 @ -0.000019276 0.000051362 -0.000183178 0.000009587 0.000136300 0.000172752 0.000094106 0.000105279 -0.000140086 0.000034445 -0.000240635 0.000043791 0.000107419 -0.000036573 -0.000008572 0.000060040 0.000213985 0.000155921 0.000094893 -0.000040070 -0.000117499 0.000186724 -0.000359934 0.000225232 -0.000066830 -0.000097418 0.000038222 -0.000160106 0.000064840 -0.000006748 -0.000243461 0.000077880 -0.000336032 0.000099554 0.000004086 0.000073667 0.000042639 -0.000024892 -0.000129976 0.000062810 -0.000026004 0.000016826 0.000192847 0.000011812 -0.000010084 -0.000187092 0.000011318 -0.000005476 0.000078562 0.000106959 0.000094916 0.000030300 -0.000085073 -0.000176403 -0.000080760 -0.000111756 0.000056624 -0.000069476 0.000220606 0.000043459 -0.000075309 -0.000183616 0.000017169 0.000107716 0.000043490 -0.000035133 0.000008981 0.000179448 -0.000029608 -0.000088766 -0.000076122 0.000034562 -0.000028621 -0.000034544 0.000012283 0.000006800 0.000011811 -0.000013018 -0.000007773 0.000053858 -0.000070491 -0.000038051 0.000074504 0.000054914 -0.000008624 0.000069108 0.000035681 0.000019733 -0.000053964 0.000032178 -0.000000117 -0.000023582 -0.000032400 0.000019491 -0.000026614 -0.000017179 -0.000013399 -0.000026175 0.000017925 0.000041598 -0.000060488 0.000118208 0.000018535 0.000015879 0.000002079 -0.000066990 0.000000278 0.000021655 -0.000024451 0.000023280 0.000011768 -0.000137678 0.000031376 0.000032049 308.2002999999998 AuxInfo=1/0/N:13,24,22,23,15,16,7,8,9,19,14,21,11,10,20,12,18,17,6,5,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:38OO1O1O1OCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s9;s2s8s10;s10;s6;s12;s9;s14s15;s3s12;s4s14;s17;s18s19;s5s20;s19;s21;s22s23;s7;s7;s8;s8;s13;s13;s13;s15;s16;s1;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000160887 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2002999999998 0 1 AuxInfo=1/0/N:13,24,22,23,15,16,7,8,9,19,14,21,11,10,20,12,18,17,6,5,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:38OO1O1O1OCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s9;s2s8s10;s10;s6;s12;s9;s14s15;s3s12;s4s14;s17;s18s19;s5s20;s19;s21;s22s23;s7;s7;s8;s8;s13;s13;s13;s15;s16;s1;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7182.inp" -scrdir="/scratch/" chk=000160887-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 000160887 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 16 16 16 16 16 12 12 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 (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| 0.000380 0.000103 0.015464 0.003718 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.051817e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1968.0447517369 268 632 268 84 84 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 38 38 38 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 0 308.2002999999998 AuxInfo=1/0/N:13,24,22,23,15,16,7,8,9,19,14,21,11,10,20,12,18,17,6,5,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:38OO1O1O1OCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s9;s2s8s10;s10;s6;s12;s9;s14s15;s3s12;s4s14;s17;s18s19;s5s20;s19;s21;s22s23;s7;s7;s8;s8;s13;s13;s13;s15;s16;s1;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.417834 0.000000 5.766908 2.842767 0.000000 7.657376 6.502390 5.368169 0.000000 9.398656 7.492472 6.059006 2.707122 0.000000 1.485580 3.523626 5.343360 7.573578 9.487622 0.000000 2.482035 4.141999 5.312505 6.558375 8.750127 1.548640 0.000000 2.380907 2.438975 4.150980 7.437293 9.057150 1.547173 2.537495 0.000000 3.112951 3.607817 4.302045 5.077328 7.229713 2.587685 1.521937 2.926093 0.000000 3.353045 2.418837 2.970294 4.867850 6.603897 2.972580 2.569479 2.570515 1.421665 0.000000 2.806977 1.257119 2.983571 6.209179 7.624355 2.518608 2.955264 1.523513 2.517774 1.509935 0.000000 4.641063 2.969540 2.419330 3.698082 5.225276 4.398285 3.868251 3.873766 2.463217 1.428290 2.565713 0.000000 2.476503 4.822641 6.615285 8.995825 10.991586 1.539471 2.552848 2.556592 3.927522 4.442762 3.895017 5.869535 0.000000 5.434681 4.304207 3.598225 2.401768 4.405716 5.247250 4.369202 5.035753 2.848935 2.467408 3.845469 1.419409 6.693569 0.000000 4.238943 4.771764 5.030195 4.207622 6.648575 3.869743 2.540420 4.346700 1.421109 2.450596 3.811928 2.821021 5.086294 2.444945 0.000000 5.255074 5.045711 4.765935 2.805786 5.292554 5.022793 3.839256 5.216662 2.457847 2.835982 4.325504 2.451324 6.352459 1.419104 1.402054 0.000000 5.613659 3.000269 1.266703 4.191983 4.984201 5.362962 5.098886 4.451925 3.833052 2.561610 3.069567 1.497992 6.779931 2.489952 4.293486 3.786932 0.000000 6.816533 5.315324 4.136495 1.269803 2.920353 6.721793 5.875505 6.410230 4.355165 3.864516 5.103925 2.565890 8.186198 1.507995 3.807099 2.510917 2.934832 0.000000 6.834265 4.176733 2.406686 3.694415 3.723223 6.743279 6.404149 5.898773 5.021441 3.867859 4.453500 2.558572 8.203391 2.898581 5.182061 4.317394 1.499777 2.524287 0.000000 7.351653 5.183581 3.662770 2.433352 2.434973 7.318174 6.727453 6.726201 5.232428 4.371416 5.291445 2.953291 8.811931 2.559126 5.001457 3.846327 2.550087 1.491228 1.431441 0.000000 8.657427 6.398195 4.828033 2.975244 1.392232 8.708884 8.130125 8.102071 6.627491 5.782020 6.637927 4.373259 10.214415 3.891351 6.304201 5.058403 3.838045 2.565903 2.448334 1.430093 0.000000 7.736671 4.696923 2.841380 4.901435 4.228314 7.691906 7.548143 6.664464 6.251735 4.981965 5.246232 3.815797 9.109612 4.306499 6.543643 5.725536 2.488690 3.832289 1.411473 2.481963 2.836094 0.000000 9.374931 6.735019 5.049952 4.387060 2.439288 9.454093 9.053302 8.666189 7.596932 6.571969 7.183154 5.202225 10.947879 5.024819 7.461211 6.301560 4.311930 3.857615 2.813080 2.472744 1.419444 2.440482 0.000000 8.968775 6.002207 4.237869 5.176852 3.726651 9.007433 8.801215 8.037132 7.438990 6.240502 6.589334 4.982265 10.454239 5.192578 7.564557 6.580695 3.791939 4.350500 2.439533 2.860348 2.456134 1.410042 1.407839 0.000000 2.696731 4.997704 6.299393 6.856235 9.165904 2.184823 1.107892 3.491117 2.168703 3.419685 3.893788 4.609456 2.845742 4.865440 2.689900 4.068274 5.954550 6.331529 7.158921 7.320963 8.680510 8.361692 9.691144 9.552627 0.000000 3.424697 4.767607 5.519247 6.921543 9.191641 2.169107 1.110537 2.892312 2.141384 3.112025 3.517985 4.317873 2.688551 4.792447 2.964315 4.236685 5.448394 6.275556 6.801068 7.148029 8.566490 7.936176 9.489589 9.214703 1.770383 0.000000 3.359493 3.126054 4.091694 7.610439 9.291818 2.176484 2.785219 1.107272 3.203847 2.905553 2.162098 4.102124 2.809857 5.240167 4.552854 5.416046 4.572318 6.599898 6.069644 6.926779 8.320783 6.823729 8.878949 8.222218 3.829187 2.701012 0.000000 2.615992 2.551764 4.630552 8.324554 9.758935 2.185431 3.497430 1.101912 3.961080 3.489497 2.149149 4.695054 2.786668 5.936933 5.378913 6.211694 5.069018 7.244521 6.464412 7.410467 8.732953 7.054472 9.167192 8.421260 4.333560 3.873314 1.800736 0.000000 2.670769 4.892925 6.954606 9.743388 11.580380 2.175694 3.505081 2.808494 4.749258 5.039738 4.194099 6.451503 1.103394 7.399694 5.987471 7.189657 7.218837 8.859459 8.634300 9.353875 10.729807 9.417479 11.360185 10.768751 3.813168 3.734448 3.189573 2.586429 0.000000 2.797808 5.658480 7.478066 9.288888 11.418664 2.195925 2.781936 3.523510 4.261327 5.040405 4.708900 6.448635 1.107612 7.095225 5.204554 6.550732 7.509582 8.595186 8.883770 9.356305 10.748791 9.875839 11.575046 11.183887 2.627372 2.953119 3.816894 3.810058 1.790197 0.000000 3.445612 5.251033 6.647120 9.227906 11.272539 2.201403 2.861800 2.822552 4.214484 4.718719 4.241756 6.102080 1.105152 6.933300 5.342942 6.601273 6.935374 8.422025 8.405335 9.049559 10.472819 9.300016 11.197691 10.672539 3.300589 2.548617 2.624554 3.137600 1.791601 1.787399 0.000000 4.581798 5.705008 6.089903 4.855842 7.424762 4.194387 2.726004 4.968636 2.176991 3.441269 4.683218 3.917103 5.179363 3.437597 1.096427 2.166815 5.384806 4.677095 6.248310 5.971639 7.217483 7.622291 8.433677 8.610134 2.471644 3.028435 5.143487 5.993117 6.158349 5.076156 5.421219 0.000000 6.181190 6.097233 5.683695 2.431848 5.090888 5.997343 4.727072 6.288503 3.459558 3.929458 5.414444 3.430420 7.268666 2.160291 2.187693 1.094428 4.638847 2.667534 4.912069 4.144828 5.148572 6.312196 6.498708 6.991195 4.784760 5.071135 6.471078 7.288056 8.143585 7.363168 7.511795 2.525482 0.000000 0.991611 4.359786 6.637756 7.978865 9.845246 2.036157 2.691187 3.265108 3.484690 4.025817 3.719585 5.279047 2.646677 5.879392 4.382518 5.484600 6.383593 7.260274 7.549084 7.929052 9.215069 8.522692 10.017561 9.710841 2.484661 3.640973 4.146105 3.526676 2.915370 2.552550 3.688559 4.503275 6.302397 0.000000 7.611200 4.343277 2.513167 5.828643 5.321068 7.521426 7.567287 6.335537 6.411556 5.047414 5.014273 4.104557 8.860178 4.888237 6.919810 6.285487 2.650988 4.682382 2.158909 3.457362 3.928845 1.093177 3.442659 2.192651 8.461135 7.920085 6.457133 6.593999 9.070123 9.710237 9.014386 8.014191 6.995076 8.470777 0.000000 10.402322 7.780005 6.123797 5.070697 2.672994 10.525307 10.110110 9.752603 8.641199 7.647723 8.262685 6.273323 12.026471 6.008719 8.437243 7.225440 5.409867 4.741913 3.911066 3.462633 2.179504 3.435580 1.098003 2.175502 10.715865 10.556016 9.975968 10.237280 12.433308 12.638340 12.289549 9.376341 7.319221 11.023241 4.354689 0.000000 9.744937 6.628977 4.909228 6.253142 4.606011 9.804541 9.706163 8.743461 8.392792 7.136776 7.330716 5.946632 11.219092 6.255442 8.598065 7.653276 4.666082 5.445155 3.434822 3.955000 3.444396 2.178318 2.169337 1.094686 10.491954 10.113866 8.920387 9.027681 11.460382 11.996230 11.429540 9.655940 8.083673 10.523773 2.538796 2.498469 0.000000 10.286628 8.266925 6.791645 3.664449 0.992000 10.415436 9.718441 9.941519 8.199287 7.528871 8.484580 6.141917 11.927532 5.383458 7.636029 6.280991 5.780369 3.904851 4.418566 3.267585 1.970675 4.664311 2.472307 3.874228 10.138334 10.168965 10.184601 10.601749 12.487001 12.369526 12.217459 8.407161 6.054024 10.743217 5.744514 2.271829 4.575393 0.000000 C19H14O5 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 0 308.2002999999998 AuxInfo=1/0/N:13,24,22,23,15,16,7,8,9,19,14,21,11,10,20,12,18,17,6,5,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:38OO1O1O1OCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s9;s2s8s10;s10;s6;s12;s9;s14s15;s3s12;s4s14;s17;s18s19;s5s20;s19;s21;s22s23;s7;s7;s8;s8;s13;s13;s13;s15;s16;s1;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5602956 0.1446417 0.1211980 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= 14878 NPrTT= 77574 LenC2= 12652 LenP2D= 40480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.03D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 257 257 257 257 257 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1106.70649120752 -1106.78962040626 -0.083129198739 -1106.83050129294 -0.040880886676 -1104.84421839740 1.986282895534 -1105.16523506300 -0.321016665596 -1107.02102279661 -1.855787733614 -1106.94681596613 0.074206830482 -1107.12069795979 -0.173881993660 -1107.15098273838 -0.030284778588 -1107.15356386454 -0.002581126160 -1107.15393213866 -0.000368274123 -1107.15397389967 -0.000041761010 -1107.15398260934 -0.000008709672 -1107.15394742894 0.000035180402 -1107.15394526616 0.000002162782 -1107.15394810082 -0.000002834656 -1107.15394815861 -0.000000057795 -1107.15394823117 -0.000000072561 -1107.15394824363 -0.000000012458 -1107.15394824423 -0.000000000597 -1107.15394824432 -0.000000000093 -1107.15394824428 0.000000000044 -1107.15394824432 -0.000000000044 -1107.15394824 23 1.101947497306e+03 -6.521909792791e+03 2.344763595505e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645255. IVT= 237754 IEndB= 237754 NGot= 939524096 MDV= 289611262 LenX= 289611262 LenY= 289538997 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= 36046 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418922. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 8.33D+02 1.51D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 3.04D+02 2.33D+00. 114 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.11D+00 1.03D-01. 114 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 8.34D-04 1.77D-03. 96 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.77D-07 3.83D-05. 15 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.93D-11 2.80D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 5.78D-15 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 570 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.598 -14.119 243.725 20.519 2.558 114.684 587.590 6.060 624.837 63.382 13.993 212.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4209.400S Tue Sep 5 14:11:36 2017 -18.81081 -18.76794 -18.75999 -18.75470 -18.75031 -9.99778 -9.99671 -9.99629 -9.98872 -9.98241 -9.94533 -9.94071 -9.93885 -9.93776 -9.93540 -9.93484 -9.93382 -9.93345 -9.92773 -9.92600 -9.92596 -9.92028 -9.90740 -9.90379 -0.99444 -0.95723 -0.94924 -0.94670 -0.93742 -0.81436 -0.80221 -0.76217 -0.73431 -0.70962 -0.70559 -0.69921 -0.67090 -0.64860 -0.62197 -0.60170 -0.58679 -0.56601 -0.55123 -0.53683 -0.51857 -0.49790 -0.48037 -0.46650 -0.45995 -0.44424 -0.43958 -0.43492 -0.42332 -0.41972 -0.40529 -0.40176 -0.39783 -0.38788 -0.38403 -0.37850 -0.37362 -0.36596 -0.36112 -0.35947 -0.35522 -0.35264 -0.35031 -0.34270 -0.33382 -0.32644 -0.31926 -0.31648 -0.31141 -0.30724 -0.30190 -0.28597 -0.25075 -0.24308 -0.23924 -0.23236 -0.22075 -0.21270 -0.20211 -0.19601 -0.13298 -0.10371 -0.06809 -0.05998 -0.02842 -0.00654 0.00712 0.01980 0.03008 0.07036 0.07656 0.08015 0.08798 0.09882 0.10660 0.11359 0.12119 0.12301 0.12770 0.13867 0.14206 0.14566 0.14715 0.15363 0.15848 0.16526 0.17885 0.18263 0.18512 0.19180 0.19333 0.19919 0.20519 0.21183 0.22131 0.22883 0.23134 0.23503 0.24127 0.24671 0.25294 0.26032 0.26427 0.27226 0.27415 0.27763 0.29354 0.29694 0.30020 0.30232 0.31098 0.31354 0.32403 0.32941 0.33368 0.33684 0.34037 0.34743 0.35737 0.35887 0.35962 0.36509 0.36757 0.37011 0.37345 0.37733 0.38627 0.39038 0.39843 0.40329 0.40633 0.41504 0.42160 0.43217 0.43841 0.44855 0.45665 0.45984 0.46362 0.47473 0.48248 0.49685 0.49978 0.50891 0.51483 0.52345 0.52901 0.53230 0.54530 0.55109 0.55612 0.57229 0.57704 0.59342 0.60235 0.61275 0.62503 0.63886 0.64865 0.65207 0.66692 0.69217 0.69359 0.70588 0.70871 0.72598 0.74614 0.76478 0.78419 0.78999 0.80421 0.82128 0.82587 0.83711 0.83892 0.85606 0.85815 0.88079 0.89143 0.89455 0.91542 0.91599 0.93489 0.94703 0.95094 0.95942 0.97476 0.98826 0.99521 1.00018 1.01229 1.03334 1.04312 1.06290 1.08719 1.09589 1.11576 1.12402 1.12840 1.13941 1.15521 1.16421 1.17339 1.19009 1.19684 1.20736 1.21894 1.24481 1.25622 1.26320 1.30436 1.35171 1.41954 1.43531 1.45842 1.66552 1.69903 1.71968 1.72690 1.75714 22.24894 22.42312 22.49848 22.51412 22.55150 22.56554 22.59012 22.59432 22.60989 22.62566 22.64052 22.65621 22.67112 22.68006 22.70258 22.71940 22.75071 22.76969 22.80887 41.50302 41.52504 41.54479 41.55569 41.57278 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 O O O O O C C C C 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 H -0.439802 -0.177438 -0.165212 -0.172983 -0.375974 0.264679 -0.618231 -0.587626 0.410701 0.036449 0.136289 0.164181 -0.750317 0.223955 -0.430164 -0.431937 -0.182466 -0.146886 0.323632 0.118460 0.188904 -0.417377 -0.411916 -0.200434 0.228323 0.236439 0.238891 0.267184 0.249945 0.210371 0.218375 0.246670 0.294057 0.333177 0.292494 0.225134 0.240365 0.360084 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 O O O O O C C C C C C C C C C C C C C C C C C C -0.106625 -0.177438 -0.165212 -0.172983 -0.015889 0.264679 -0.153469 -0.081552 0.410701 0.036449 0.136289 0.164181 -0.071626 0.223955 -0.183494 -0.137879 -0.182466 -0.146886 0.323632 0.118460 0.188904 -0.124883 -0.186781 0.039932 0.00000 -4.38668350e-01 8.02234626e-01 -1.69408038e-01 3.41597635e+02 -1.41189676e+01 2.43725189e+02 2.05189682e+01 2.55849233e+00 1.14683531e+02 -7.8351 -4.4943 -3.1242 -0.0005 -0.0003 0.0002 27.1300 46.6291 61.4061 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1065 46.5899 61.4004 78.3656 89.8557 111.8756 139.6486 177.1483 186.4431 202.5678 219.3669 229.0678 240.0779 272.9170 287.3471 293.7600 303.5430 339.3309 360.1783 371.1164 374.5013 381.9936 400.7697 415.7412 428.8673 440.4714 459.9213 474.2199 506.5805 522.1467 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