Gaussian 09 GINC-KIMIK2100 CBGUSER 000156472 EM64L-G09RevD.01 31-Aug-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 296.1928999999998 0 1 AuxInfo=1/0/N:22,23,14,15,16,17,20,19,8,13,21,12,18,7,9,10,11,5,6,3,1,2,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:45O1O1OONNCCCC3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s6;s1s6s7;s2s5s9;s8;s3s9;s12;s12;s14;s15;s4s16s17;s4;s19;s20;s21;s21;s7;s8;s8;s9;s5;s6;s13;s13;s14;s15;s16;s17;s3;s19;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27374.inp" -scrdir="/scratch/" chk=000156472.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 000156472 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 16 16 16 16 14 14 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 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 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 R42 R43 R44 R45 R46 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 13 13 14 14 15 15 16 16 17 17 19 19 19 20 20 21 21 22 22 22 23 23 23 10 11 13 36 18 19 7 11 28 9 10 29 8 10 24 12 25 26 11 13 27 14 15 30 31 16 32 17 33 18 34 18 35 20 37 38 21 39 22 23 40 41 42 43 44 45 1.2287 1.2286 1.4177 0.9722 1.361 1.4267 1.4554 1.3865 1.0149 1.4556 1.3865 1.0157 1.5201 1.5227 1.0978 1.5065 1.0981 1.0986 1.5226 1.5203 1.0962 1.3871 1.3873 1.095 1.0943 1.395 1.0863 1.3949 1.0861 1.395 1.0865 1.3948 1.0858 1.4966 1.0982 1.0921 1.3463 1.0897 1.5062 1.5026 1.095 1.095 1.0951 1.0952 1.0913 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 18 7 7 11 9 9 10 5 5 5 8 8 10 7 7 7 12 12 25 6 6 6 11 11 13 1 1 6 2 2 5 8 8 14 3 3 3 9 9 30 12 12 16 12 12 17 14 14 18 15 15 18 4 4 16 4 4 4 20 20 37 19 19 21 20 20 22 21 21 21 40 40 41 21 21 21 43 43 44 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 36 19 11 28 28 10 29 29 8 10 24 10 24 24 12 25 26 25 26 26 11 13 27 13 27 27 6 7 7 5 9 9 14 15 15 9 30 31 30 31 31 16 32 32 17 33 33 18 34 34 18 35 35 16 17 17 20 37 38 37 38 38 21 39 39 22 23 23 40 41 42 41 42 42 43 44 45 44 45 45 107.773 117.0691 121.932 119.3874 117.2106 121.9142 118.8925 117.4676 111.2793 106.8286 107.8508 111.9522 111.4799 107.2001 111.8694 110.972 111.0554 107.7617 109.923 104.9888 106.8397 111.2752 108.1173 111.9441 108.3654 110.1445 123.2092 123.4283 113.0765 123.2122 123.4377 113.0644 119.4622 119.4373 121.1004 108.7617 108.4051 108.2716 111.4299 111.5129 108.3627 119.449 121.1365 119.4143 119.4553 121.3129 119.224 120.0 119.6793 120.3207 119.9975 117.5931 122.384 119.9581 120.0442 119.9977 109.4699 111.3969 108.4538 106.027 112.9201 108.5946 128.1572 113.9959 117.8452 120.3096 125.4791 114.2112 110.2368 110.2403 112.4574 108.5288 107.6244 107.6209 109.9874 113.9519 109.9848 107.2204 108.2314 107.265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 19 19 18 18 18 11 11 11 28 28 28 7 7 28 28 10 10 10 29 29 29 9 9 29 29 5 5 5 10 10 10 24 24 24 5 5 8 8 24 24 7 7 25 25 26 26 6 6 13 13 27 27 6 6 6 11 11 11 27 27 27 8 8 15 15 8 8 14 14 12 12 32 32 12 12 33 33 14 14 34 34 15 15 35 35 4 4 37 37 38 38 19 19 39 39 20 20 20 23 23 23 20 20 20 22 22 22 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 13 13 13 18 18 19 19 19 7 7 7 7 7 7 11 11 11 11 9 9 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 9 30 31 16 17 20 37 38 8 10 24 8 10 24 2 9 2 9 11 13 27 11 13 27 1 7 1 7 12 25 26 12 25 26 12 25 26 1 6 1 6 1 6 14 15 14 15 14 15 2 5 2 5 2 5 3 30 31 3 30 31 3 30 31 16 32 16 32 17 33 17 33 18 34 18 34 18 35 18 35 4 17 4 17 4 16 4 16 21 39 21 39 21 39 22 23 22 23 40 41 42 40 41 42 43 44 45 43 44 45 -60.0027 61.3093 178.6647 150.0034 -29.953 -148.8346 -31.8958 87.5628 -173.5822 -51.1071 63.8521 20.6395 143.1147 -101.9262 -163.7817 10.2632 2.2904 176.3353 -51.1008 -173.5707 65.3478 144.2489 21.779 -99.3025 -163.7885 10.2529 1.0698 175.1113 -79.7966 159.8133 43.4312 160.7341 40.344 -76.0381 40.6529 -79.7372 163.8807 -146.9231 39.0505 -24.8703 161.1033 97.6807 -76.3457 -90.0375 89.9965 32.2076 -147.7584 146.0965 -33.8695 -146.9193 39.0512 -24.8692 161.1014 96.797 -77.2324 59.0008 -60.4412 178.3284 -60.4743 -179.9163 58.8533 178.8876 59.4457 -61.7848 -179.9566 0.1895 0.0089 -179.845 179.9651 0.9926 -0.0004 -178.9728 -0.0148 -179.94 179.8416 -0.0835 -0.0022 -178.214 178.9919 0.7801 -179.9441 0.0123 -0.0194 179.937 179.9526 -0.0038 -1.9241 178.1195 -122.1448 58.3542 117.5799 -61.9211 -1.2143 179.2848 -179.7657 0.2805 -0.2812 179.7649 120.0777 -120.1264 -0.0254 -59.9635 59.8324 179.9334 -120.7438 -0.3275 120.1445 59.2999 179.7162 -59.8118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 12742 LenP2D= 39423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.03D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00352 0.00483 0.00553 0.00620 0.00688 0.00771 0.00805 0.00860 0.01131 0.01302 0.01316 0.01404 0.01535 0.01634 0.01642 0.02089 0.02157 0.02161 0.02167 0.02184 0.02205 0.02219 0.02263 0.02556 0.02803 0.03119 0.03622 0.04213 0.04489 0.05179 0.05407 0.05605 0.05746 0.05917 0.06241 0.06364 0.06624 0.06727 0.06882 0.07011 0.07085 0.07253 0.07351 0.08993 0.11285 0.11848 0.12610 0.13872 0.14079 0.15263 0.15769 0.15820 0.15920 0.15994 0.16001 0.16002 0.16004 0.16007 0.16011 0.16020 0.16034 0.16070 0.16411 0.16736 0.17221 0.19283 0.19936 0.21770 0.21934 0.22030 0.22222 0.22664 0.23230 0.23612 0.24172 0.24249 0.24876 0.25016 0.25056 0.25351 0.26213 0.28930 0.29301 0.29910 0.30842 0.31719 0.32126 0.32395 0.32933 0.33278 0.33563 0.33918 0.33933 0.34014 0.34100 0.34207 0.34216 0.34235 0.34244 0.34250 0.34319 0.34372 0.34546 0.34724 0.34880 0.35137 0.35236 0.35265 0.35299 0.36041 0.37417 0.38208 0.42355 0.43334 0.44141 0.45003 0.45289 0.45459 0.46246 0.46918 0.47282 0.47733 0.49114 0.52744 0.54600 0.56040 0.86947 0.91628 RFO step: Lambda=-6.92205605D-08. 1 2 0.00108295 0.00000073 0.00000088 0.00000064 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 R42 R43 R44 R45 R46 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 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 2.39508 2.39587 2.76509 1.87399 2.64950 2.81569 2.78591 2.59560 1.93858 2.78368 2.61523 1.93805 2.96639 2.89750 2.09156 2.87148 2.08944 2.08860 2.90710 2.94691 2.09181 2.68923 2.67533 2.09856 2.08042 2.65596 2.07392 2.67346 2.07309 2.68302 2.06800 2.67910 2.06674 2.83674 2.09941 2.09135 2.57830 2.07607 2.87168 2.86920 2.09395 2.09364 2.08472 2.09397 2.08208 2.09249 1.89881 2.04786 2.21187 2.03383 2.01666 2.20665 2.06590 2.00911 1.95427 1.97319 1.89000 1.93306 1.87293 1.83301 1.95048 1.86259 1.88355 1.93665 1.93211 1.89585 1.97939 1.94373 1.91177 1.91645 1.83427 1.87213 2.13155 2.10397 2.04764 2.15341 2.08457 2.04517 2.10685 2.11728 2.05871 1.95329 1.93939 1.85115 1.91062 1.89861 1.90925 2.11705 2.08601 2.08001 2.12251 2.08243 2.07817 2.09370 2.12128 2.06818 2.08468 2.08176 2.11671 2.01238 2.18102 2.08974 1.87385 1.88588 1.90702 1.93248 1.96891 1.89389 2.21864 1.99545 2.06910 2.10104 2.18365 1.99849 1.93826 1.93107 1.95439 1.86009 1.88839 1.88824 1.93081 1.98302 1.92102 1.88311 1.85977 1.88125 -1.19380 0.94807 3.02135 3.12871 -0.02298 -3.06739 -0.98236 1.07508 -1.77947 0.41871 2.44218 1.13326 -2.95174 -0.92827 2.96970 -0.18071 0.05502 -3.09539 0.37419 -1.79806 2.41710 -2.82993 1.28100 -0.78702 3.01452 -0.13474 -0.06631 3.06761 -1.09651 3.06664 1.03178 2.96674 0.84670 -1.18816 0.97515 -1.14489 3.10344 2.88607 -0.24798 -1.18762 1.96151 0.82898 -2.30507 -1.41695 1.69539 0.65970 -2.51114 2.76612 -0.40472 2.92311 -0.21003 -1.17312 1.97692 0.83538 -2.29776 0.95923 -1.19891 2.99885 -1.24803 2.87702 0.79160 3.05089 0.89275 -1.19267 3.11491 -0.04324 0.00161 3.12665 -3.11436 0.04107 -0.00123 -3.12899 -0.00160 3.13089 -3.12670 0.00580 0.00085 -3.13218 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0.00014 -0.00018 0.00007 -0.00025 -0.00019 0.00017 -0.00001 0.00034 -0.00038 -0.00036 -0.00034 -0.00032 -0.00041 -0.00040 0.00006 0.00009 0.00004 0.00008 -0.00037 -0.00034 -0.00036 -0.00040 -0.00037 -0.00039 -0.00116 -0.00119 -0.00117 -0.00113 -0.00115 -0.00114 0.00003 0.00000 0.00005 -0.00005 0.00010 -0.00021 -0.00008 -0.00004 -0.00006 -0.00006 0.00000 -0.00002 0.00017 -0.00002 0.00000 -0.00012 -0.00001 -0.00005 -0.00008 0.00005 -0.00002 -0.00005 0.00005 -0.00004 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00005 0.00000 -0.00003 -0.00001 0.00004 0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00020 0.00005 0.00023 0.00010 0.00002 -0.00011 0.00010 -0.00005 0.00012 0.00021 0.00001 -0.00024 -0.00007 -0.00005 0.00016 -0.00024 -0.00007 0.00006 0.00003 0.00004 0.00001 0.00005 0.00008 0.00002 -0.00008 -0.00009 0.00003 -0.00012 0.00008 0.00000 0.00000 0.00000 0.00009 -0.00010 0.00001 -0.00005 -0.00001 0.00012 -0.00011 0.00006 -0.00001 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-0.00014 0.00021 0.00011 -0.00001 -0.00021 -0.00005 -0.00025 -0.00002 0.00020 0.00008 0.00030 -0.00076 -0.00065 -0.00083 -0.00073 -0.00073 -0.00062 0.00012 0.00022 0.00001 0.00011 -0.00064 -0.00059 -0.00061 -0.00074 -0.00069 -0.00071 -0.00249 -0.00247 -0.00249 -0.00238 -0.00237 -0.00239 2.39511 2.39587 2.76514 1.87394 2.64960 2.81548 2.78582 2.59557 1.93852 2.78362 2.61524 1.93803 2.96656 2.89749 2.09156 2.87136 2.08943 2.08856 2.90702 2.94696 2.09179 2.68917 2.67538 2.09853 2.08042 2.65598 2.07391 2.67344 2.07307 2.68297 2.06799 2.67908 2.06673 2.83678 2.09944 2.09134 2.57828 2.07608 2.87171 2.86917 2.09394 2.09363 2.08472 2.09395 2.08207 2.09252 1.89901 2.04791 2.21210 2.03393 2.01668 2.20654 2.06600 2.00906 1.95439 1.97340 1.89000 1.93282 1.87286 1.83296 1.95064 1.86235 1.88348 1.93672 1.93215 1.89589 1.97940 1.94378 1.91185 1.91647 1.83419 1.87203 2.13158 2.10385 2.04772 2.15341 2.08457 2.04517 2.10693 2.11718 2.05872 1.95324 1.93938 1.85127 1.91051 1.89868 1.90925 2.11703 2.08602 2.08002 2.12250 2.08235 2.07825 2.09369 2.12130 2.06816 2.08465 2.08172 2.11679 2.01236 2.18101 2.08978 1.87385 1.88597 1.90708 1.93242 1.96883 1.89389 2.21869 1.99540 2.06908 2.10104 2.18368 1.99846 1.93825 1.93108 1.95437 1.86013 1.88838 1.88823 1.93082 1.98305 1.92100 1.88310 1.85978 1.88123 -1.19600 0.94568 3.01903 3.12821 -0.02327 -3.06724 -0.98224 1.07528 -1.78158 0.41655 2.44009 1.13304 -2.95202 -0.92848 2.97085 -0.17917 0.05430 -3.09573 0.37508 -1.79725 2.41794 -2.83018 1.28068 -0.78731 3.01359 -0.13634 -0.06615 3.06711 -1.09614 3.06699 1.03224 2.96693 0.84687 -1.18788 0.97556 -1.14450 3.10394 2.88744 -0.24596 -1.18613 1.96366 0.83026 -2.30313 -1.41758 1.69479 0.65892 -2.51190 2.76546 -0.40537 2.92274 -0.21077 -1.17340 1.97627 0.83496 -2.29855 0.95902 -1.19900 2.99880 -1.24831 2.87686 0.79148 3.05075 0.89273 -1.19266 3.11504 -0.04300 0.00172 3.12686 -3.11450 0.04068 -0.00135 -3.12936 -0.00155 3.13099 -3.12675 0.00579 0.00082 -3.13231 3.12886 -0.00427 3.13322 0.00097 0.00041 -3.13185 -3.13189 -0.00060 0.00106 3.13235 -2.08922 1.05451 2.13894 -1.00050 0.01274 -3.12671 -3.12140 0.01656 0.01797 -3.12725 2.12809 -2.09306 0.01492 -1.01024 1.05179 -3.12341 -2.01005 0.11103 2.22246 1.12810 -3.03400 -0.92257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.006181 0.001083 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.128822e-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 R42 R43 R44 R45 R46 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 13 13 14 14 15 15 16 16 17 17 19 19 19 20 20 21 21 22 22 22 23 23 23 10 11 13 36 18 19 7 11 28 9 10 29 8 10 24 12 25 26 11 13 27 14 15 30 31 16 32 17 33 18 34 18 35 20 37 38 21 39 22 23 40 41 42 43 44 45 1.2674 1.2678 1.4632 0.9917 1.4021 1.49 1.4742 1.3735 1.0258 1.4731 1.3839 1.0256 1.5697 1.5333 1.1068 1.5195 1.1057 1.1052 1.5384 1.5594 1.1069 1.4231 1.4157 1.1105 1.1009 1.4055 1.0975 1.4147 1.097 1.4198 1.0943 1.4177 1.0937 1.5011 1.111 1.1067 1.3644 1.0986 1.5196 1.5183 1.1081 1.1079 1.1032 1.1081 1.1018 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 18 7 7 11 9 9 10 5 5 5 8 8 10 7 7 7 12 12 25 6 6 6 11 11 13 1 1 6 2 2 5 8 8 14 3 3 3 9 9 30 12 12 16 12 12 17 14 14 18 15 15 18 4 4 16 4 4 4 20 20 37 19 19 21 20 20 22 21 21 21 40 40 41 21 21 21 43 43 44 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 36 19 11 28 28 10 29 29 8 10 24 10 24 24 12 25 26 25 26 26 11 13 27 13 27 27 6 7 7 5 9 9 14 15 15 9 30 31 30 31 31 16 32 32 17 33 33 18 34 34 18 35 35 16 17 17 20 37 38 37 38 38 21 39 39 22 23 23 40 41 42 41 42 42 43 44 45 44 45 45 108.7939 117.3338 126.7306 116.5301 115.5459 126.4316 118.3674 115.1135 111.9712 113.0554 108.2888 110.7562 107.3111 105.0237 111.7542 106.7188 107.9196 110.962 110.7019 108.6241 113.4104 111.3677 109.5363 109.8043 105.0962 107.265 122.129 120.5483 117.3212 123.3814 119.4372 117.1795 120.7134 121.3111 117.9552 111.9153 111.1187 106.0628 109.4703 108.7826 109.392 121.2979 119.5196 119.1758 121.6107 119.3145 119.0701 119.96 121.5403 118.4977 119.4431 119.2763 121.2787 115.301 124.9635 119.733 107.3637 108.0532 109.2643 110.723 112.8101 108.512 127.1187 114.3307 118.5505 120.3807 125.1138 114.5052 111.054 110.642 111.9781 106.5756 108.1969 108.1884 110.6272 113.6185 110.0662 107.8942 106.5569 107.7878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 36 19 19 18 18 18 11 11 11 28 28 28 7 7 28 28 10 10 10 29 29 29 9 9 29 29 5 5 5 10 10 10 24 24 24 5 5 8 8 24 24 7 7 25 25 26 26 6 6 13 13 27 27 6 6 6 11 11 11 27 27 27 8 8 15 15 8 8 14 14 12 12 32 32 12 12 33 33 14 14 34 34 15 15 35 35 4 4 37 37 38 38 19 19 39 39 20 20 20 23 23 23 20 20 20 22 22 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 13 13 13 18 18 19 19 19 7 7 7 7 7 7 11 11 11 11 9 9 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 9 30 31 16 17 20 37 38 8 10 24 8 10 24 2 9 2 9 11 13 27 11 13 27 1 7 1 7 12 25 26 12 25 26 12 25 26 1 6 1 6 1 6 14 15 14 15 14 15 2 5 2 5 2 5 3 30 31 3 30 31 3 30 31 16 32 16 32 17 33 17 33 18 34 18 34 18 35 18 35 4 17 4 17 4 16 4 16 21 39 21 39 21 39 22 23 22 23 40 41 42 40 41 42 43 44 45 43 44 -68.4 54.3203 173.1107 179.2622 -1.3167 -175.7483 -56.2853 61.5978 -101.9562 23.9904 139.9269 64.931 -169.1224 -53.1859 170.1514 -10.3539 3.1526 -177.3527 21.4397 -103.0212 138.4896 -162.1429 73.3961 -45.0931 172.7193 -7.7201 -3.7992 175.7614 -62.8252 175.7053 59.1165 169.9818 48.5123 -68.0765 55.8721 -65.5974 177.8138 165.3597 -14.2082 -68.0459 112.3862 47.4973 -132.0706 -81.1854 97.1388 37.7983 -143.8775 158.4871 -23.1887 167.4817 -12.0338 -67.2151 113.2694 47.8636 -131.6519 54.9599 -68.6924 171.8216 -71.5066 164.8411 45.3552 174.8031 51.1508 -68.3351 178.4712 -2.4772 0.0921 179.1437 -178.4394 2.353 -0.0705 -179.2781 -0.0919 179.387 -179.1467 0.3322 0.0488 -179.4605 179.2583 -0.251 179.5211 0.0674 0.0264 -179.4273 -179.4432 -0.0458 0.0559 179.4533 -119.6603 60.4566 122.6001 -57.2831 0.7715 -179.1117 -178.8496 0.9361 1.0292 -179.1851 121.9675 -119.8897 0.8896 -57.8399 60.3029 -178.9178 -115.0251 6.5034 127.4805 64.7718 -173.6998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:22,23,14,15,16,17,20,19,8,13,21,12,18,7,9,10,11,5,6,3,1,2,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:45O1O1OONNCCCC3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s6;s1s6s7;s2s5s9;s8;s3s9;s12;s12;s14;s15;s4s16s17;s4;s19;s20;s21;s21;s7;s8;s8;s9;s5;s6;s13;s13;s14;s15;s16;s17;s3;s19;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.294073 0.000000 4.980023 3.046933 0.000000 8.261064 8.022608 10.543884 0.000000 3.500798 2.301663 4.021786 6.630649 0.000000 2.301799 3.500932 2.835196 8.720615 2.644889 0.000000 2.426862 3.608972 4.720755 6.366795 1.455420 2.428166 0.000000 2.841977 4.754863 6.024667 5.642031 2.456572 3.736019 1.520097 0.000000 3.609112 2.426803 2.389057 8.504314 2.427926 1.455556 2.767781 4.260837 0.000000 1.228711 4.090628 4.097851 7.806356 2.391650 1.386511 1.522681 2.521867 2.484921 0.000000 4.090780 1.228562 2.899396 7.662925 1.386466 2.391896 2.484977 3.770040 1.522639 2.875739 0.000000 4.232289 5.246438 7.075120 4.135489 3.151435 4.930058 2.507278 1.506542 5.136742 3.834366 4.457044 0.000000 4.755249 2.841967 1.417682 9.896112 3.735944 2.456800 4.261041 5.724860 1.520308 3.770207 2.521888 6.628679 0.000000 4.736325 6.249808 7.991548 3.658390 4.227936 5.632217 3.322819 2.499900 5.848520 4.506560 5.410906 1.387129 7.362999 0.000000 5.310601 5.133082 7.390347 3.658859 3.379536 5.671464 3.322221 2.499697 5.650536 4.749239 4.634326 1.387263 7.048700 2.415904 0.000000 6.123091 7.040475 9.086457 2.386327 5.238025 6.874489 4.547030 3.781732 6.912605 5.829862 6.361347 2.402681 8.397089 1.395000 2.789685 0.000000 6.577370 6.070807 8.562343 2.387215 4.580581 6.906597 4.546541 3.781612 6.745804 6.019378 5.715263 2.402819 8.122763 2.789852 1.394937 2.416020 0.000000 6.921470 6.961619 9.342729 1.361015 5.384174 7.432865 5.048773 4.281016 7.309813 6.476795 6.492980 2.774475 8.740273 2.416202 2.415972 1.394990 1.394822 0.000000 9.097040 8.011021 10.764915 1.426651 6.968997 9.262772 6.988857 6.418511 8.858289 8.492060 7.868150 4.950716 10.146890 4.749987 4.153433 3.614006 2.783898 2.378001 0.000000 10.289416 9.095881 11.873287 2.387131 8.199658 10.393645 8.187342 7.716733 9.902362 9.675445 8.995710 6.240027 11.147451 5.840524 5.568499 4.580373 4.228090 3.586407 1.496581 0.000000 11.578077 10.246741 13.090584 3.508144 9.428771 11.689228 9.471751 8.949907 11.180162 10.969497 10.217818 7.467773 12.398752 7.098249 6.709869 5.814201 5.333174 4.778469 2.557752 1.346341 0.000000 12.699207 11.325928 14.152141 4.714371 10.603891 12.758075 10.608605 10.175152 12.186883 12.084469 11.312119 8.694325 13.365975 8.194202 8.040116 6.872002 6.687569 6.001143 3.914528 2.475488 1.506190 0.000000 12.173470 10.764409 13.657136 4.158542 9.941328 12.341592 10.075009 9.424005 11.880976 11.583234 10.791406 7.967738 13.097911 7.767101 7.043574 6.544077 5.666547 5.358730 3.143432 2.533529 1.502597 2.526398 0.000000 2.968247 3.852123 5.096134 6.044731 2.074382 2.794843 1.097831 2.176713 2.830313 2.124249 2.787428 2.645334 4.338035 3.060849 3.546822 4.173227 4.541639 4.800448 6.688047 7.749827 9.071866 10.102209 9.821405 0.000000 2.478062 5.673421 6.563223 6.067712 3.385393 4.012958 2.170565 1.098090 4.800338 2.645854 4.594600 2.117734 6.247295 2.604692 3.325301 3.971217 4.477079 4.732950 7.019376 8.266406 9.500182 10.687229 10.003761 2.661105 0.000000 3.182499 4.805784 6.022180 6.104232 2.615149 4.038676 2.171958 1.098551 4.624422 2.918418 3.939108 2.145785 5.975713 3.341495 2.649821 4.501153 4.014524 4.768210 6.779207 8.169100 9.333387 10.642253 9.647005 3.078054 1.742581 0.000000 3.863151 2.977086 3.341260 8.104999 2.817265 2.076710 2.854358 4.362304 1.096229 2.801019 2.138218 5.025549 2.158930 5.504942 5.635184 6.482903 6.593744 6.972341 8.494421 9.425278 10.726687 11.641112 11.544309 2.485353 4.842615 4.954538 0.000000 4.268574 2.526859 4.718272 6.126767 1.014854 3.630776 2.144243 2.592194 3.359881 3.271122 2.058886 2.952502 4.555204 4.181427 2.768271 5.028542 3.932466 4.927018 6.346126 7.640770 8.811398 10.051361 9.212645 2.738555 3.656956 2.521695 3.725301 0.000000 2.531215 4.271713 2.805987 9.673999 3.635379 1.015728 3.361822 4.559859 2.139865 2.062348 3.273851 5.830752 2.588015 6.471816 6.631386 7.750338 7.883994 8.378751 10.254713 11.375405 12.678255 13.731788 13.343087 3.698233 4.673293 4.813010 2.721625 4.601139 0.000000 4.895608 3.915213 2.046742 10.568113 4.568572 2.740425 4.822718 6.294298 2.174137 4.092300 3.479934 7.254500 1.095013 7.857287 7.823602 8.929904 8.900153 9.406360 10.902131 11.856141 13.134363 14.049916 13.902917 4.798248 6.664256 6.629014 2.512374 5.465870 2.520366 0.000000 5.696541 2.682470 2.044559 9.958332 4.131602 3.411484 4.846056 6.317118 2.174659 4.628566 2.783339 7.035360 1.094343 7.755462 7.310218 8.659524 8.262983 8.891031 10.072000 10.991684 12.206801 13.115909 12.927425 4.798611 6.946632 6.590687 2.528048 4.819383 3.658654 1.775291 0.000000 4.315253 6.649210 8.032796 4.531367 4.576856 5.459329 3.400266 2.716806 5.839193 4.289737 5.678842 2.159282 7.344549 1.086304 3.404252 2.148154 3.876113 3.396641 5.699422 6.674844 7.939257 8.941190 8.684975 3.038744 2.426378 3.677487 5.426128 4.748681 6.189420 7.696948 7.828290 0.000000 5.382240 4.658855 6.944879 4.530000 3.087002 5.543297 3.410068 2.719476 5.496065 4.742669 4.298753 2.161064 6.788284 3.405147 1.086095 3.875618 2.145881 3.394859 4.796879 6.247639 7.311864 8.689080 7.501458 3.880484 3.675256 2.475431 5.675785 2.259899 6.494769 7.650991 7.040160 4.309880 0.000000 6.727278 7.924098 9.878837 2.634227 6.152544 7.568588 5.348027 4.649619 7.623281 6.526373 7.213522 3.386543 9.097686 2.151173 3.876198 1.086525 3.402796 2.157984 3.960063 4.619169 5.806480 6.687816 6.668811 4.844776 4.666839 5.440595 7.084169 6.028338 8.394611 9.544359 9.355827 2.466496 4.962137 0.000000 7.431485 6.325899 8.990600 2.670834 5.116850 7.605142 5.332098 4.626794 7.343205 6.807976 6.163476 3.371307 8.633825 3.874706 2.127923 3.415290 1.085839 2.178746 2.540350 4.023086 4.959163 6.391478 5.073351 5.397622 5.399631 4.681332 7.261812 4.320536 8.597197 9.487243 8.689006 4.960996 2.428222 4.322165 0.000000 4.357522 3.611028 0.972235 10.641605 4.050946 2.440378 4.531389 5.744254 2.540053 3.649866 3.183229 6.942020 1.948465 7.851619 7.375695 9.037365 8.626985 9.384089 10.973723 12.133987 13.371742 14.470726 13.920101 5.018873 6.156227 5.698101 3.535826 4.807041 2.188873 2.292910 2.845036 7.811619 6.947692 9.820052 9.119905 0.000000 8.682952 7.092047 9.920886 2.093949 6.263759 8.602173 6.440252 6.072835 8.070811 7.958492 7.043068 4.687365 9.290643 4.663951 3.820585 3.728324 2.597071 2.529080 1.098219 2.086479 3.192941 4.435107 3.833741 6.117707 6.795136 6.443189 7.714624 5.639207 9.606519 10.074443 9.145640 5.635688 4.362753 4.228045 2.314896 10.196307 0.000000 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0.30680 0.33575 1.13220 0.85946 0.93753 0.88857 1.06342 1.10416 1.31117 0.22712 0.26863 0.44461 1.15913 0.83112 0.82249 0.71385 1.06472 0.99634 1.06743 0.31300 0.13261 0.28396 1.15913 0.83113 0.82222 0.70509 0.98199 0.97005 1.17494 0.20870 0.09661 0.45676 1.17428 0.81398 0.73624 0.58103 0.90981 0.82137 0.90401 0.07641 0.02034 0.10294 1.17416 0.81410 0.71782 0.72861 0.87569 0.91804 0.92243 0.07863 0.22112 0.23112 1.17427 0.81399 0.73739 0.57398 0.90906 0.79650 0.93707 0.06246 0.00122 0.17651 1.17450 0.81406 0.79446 0.18241 0.89836 0.86486 0.74372 0.13710 0.04342 0.16108 1.17448 0.81414 0.79215 0.17773 0.83302 0.85967 0.81979 0.12304 0.04104 0.14600 1.17430 0.81392 0.75314 0.35810 0.90222 0.83881 0.88448 -0.13178 0.01815 -0.13084 1.17431 0.81418 0.74187 0.63492 0.86549 0.97021 0.79163 0.14303 0.22954 0.06519 1.17434 0.81401 0.75147 0.53514 0.92202 0.83429 0.88305 0.10514 0.22389 0.16932 1.17433 0.81395 0.74937 0.54307 0.92373 0.83039 0.88746 0.10804 0.19656 0.18316 1.17431 0.81406 0.74970 0.53275 0.92211 0.84013 0.88387 0.07908 0.19310 0.19098 1.17427 0.81404 0.74704 0.52897 0.92960 0.85305 0.87777 0.06983 0.24120 0.16548 1.17437 0.81397 0.77706 0.26613 0.77975 0.88048 0.91426 -0.02404 0.07159 -0.00366 1.17430 0.81411 0.74531 0.63579 0.93360 0.76567 0.93882 0.13829 0.07242 0.16695 1.17437 0.81401 0.75043 0.47950 0.90260 0.80664 0.90962 0.05065 0.25444 0.19617 1.17447 0.81408 0.76120 0.34182 0.91256 0.75925 0.88255 -0.04341 0.17995 -0.18454 1.17419 0.81429 0.72754 0.71364 0.91493 0.92338 0.90487 0.21013 0.21221 0.18904 1.17417 0.81428 0.72585 0.71450 0.92961 0.92851 0.89181 0.24047 0.21427 0.16079 0.51805 0.18897 0.50929 0.22961 0.51368 0.24626 0.51760 0.22454 0.49290 0.17357 0.49569 0.18204 0.52187 0.27249 0.51264 0.22529 0.51989 0.22933 0.52281 0.25461 0.51573 0.22905 0.52061 0.22398 0.50063 0.16609 0.51624 0.26568 0.52385 0.25754 0.51947 0.24555 0.51235 0.26806 0.51171 0.26497 0.51481 0.25064 0.51169 0.26323 0.51770 0.25294 0.51143 0.25920 -2.6797 0.0915 2.1025 3.4073 -120.8054 -160.0256 -127.8904 -14.9964 17.3913 5.9747 15.4351 -23.7852 8.3501 -14.9964 17.3913 5.9747 -68.1869 -32.5450 -1.8494 -86.1614 16.5555 63.3341 15.1007 -4.9326 26.6863 44.5819 -14149.3033 -2126.6225 -652.8941 -544.4286 450.4012 10.9553 36.3583 -31.8376 -11.6165 -3474.9647 -2652.0409 -429.1805 200.7098 71.3918 21.1152 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 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:22,23,14,15,16,17,20,19,8,13,21,12,18,7,9,10,11,5,6,3,1,2,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:45O1O1OONNCCCC3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s6;s1s6s7;s2s5s9;s8;s3s9;s12;s12;s14;s15;s4s16s17;s4;s19;s20;s21;s21;s7;s8;s8;s9;s5;s6;s13;s13;s14;s15;s16;s17;s3;s19;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.489140 0.000000 4.290318 3.781805 0.000000 8.475952 7.778807 8.548329 0.000000 3.672268 2.326007 3.599751 6.472415 0.000000 2.321046 3.674963 2.927094 8.900388 2.767257 0.000000 2.435733 3.701438 3.643589 6.493576 1.474238 2.492806 0.000000 3.101869 4.521330 3.532133 5.770993 2.523716 3.530662 1.569748 0.000000 3.698836 2.427166 2.505231 8.810671 2.486672 1.473059 2.972677 3.926014 0.000000 1.267422 4.224973 3.418661 7.975970 2.508951 1.383920 1.533292 2.553635 2.550770 0.000000 4.223782 1.267839 3.096970 7.565264 1.373534 2.517382 2.545975 3.508078 1.538372 2.958401 0.000000 4.438751 4.946621 4.666322 4.252344 3.050411 4.861543 2.557563 1.519521 5.030852 3.898127 4.202270 0.000000 4.520429 3.058144 1.463225 9.254838 3.510047 2.505133 3.906266 4.336347 1.559439 3.503543 2.534570 5.457913 0.000000 4.890562 6.052739 5.992456 3.685028 3.994283 5.774603 3.327789 2.557920 6.136374 4.618586 5.293229 1.423078 6.737847 0.000000 5.597934 4.719340 4.786889 3.765058 3.404587 5.550107 3.475010 2.559127 5.350026 4.852733 4.308459 1.415724 5.566948 2.432759 0.000000 6.271157 6.812702 7.125293 2.383915 4.973042 7.053598 4.575322 3.855686 7.272717 5.953000 6.247721 2.465473 7.857549 1.405473 2.817305 0.000000 6.850786 5.657365 6.146492 2.500766 4.517353 6.878644 4.693450 3.866316 6.625704 6.147183 5.439362 2.470897 6.879994 2.824843 1.414732 2.454047 0.000000 7.137623 6.643747 7.196323 1.402054 5.196723 7.539315 5.145364 4.373048 7.490079 6.615197 6.314671 2.853817 7.924494 2.446269 2.446065 1.419793 1.417721 0.000000 9.528724 8.054127 9.008028 1.489999 7.135398 9.670953 7.390561 6.664896 9.374839 8.894527 8.053958 5.173294 9.684175 4.915829 4.317247 3.748287 2.903304 2.470694 0.000000 10.823271 9.400310 10.500554 2.410091 8.485888 11.057323 8.726879 8.049586 10.786456 10.239066 9.433301 6.538459 11.153701 6.090059 5.783621 4.785187 4.376692 3.718701 1.501140 0.000000 11.945865 10.570317 11.463969 3.522143 9.696463 12.214380 9.897758 9.098889 11.937141 11.390420 10.615651 7.594809 12.199679 7.160695 6.800266 5.857964 5.399092 4.809500 2.566495 1.364377 0.000000 13.218741 11.862451 12.924406 4.743247 10.987075 13.546274 11.191670 10.461889 13.287368 12.693921 11.931968 8.945717 13.620606 8.392421 8.221172 7.032063 6.816432 6.108910 3.939991 2.503588 1.519629 0.000000 12.209404 10.879177 11.366480 4.156454 10.062193 12.449137 10.217822 9.238485 12.148907 11.658837 10.911891 7.793029 12.223670 7.515453 6.908210 6.330964 5.582206 5.224923 3.143992 2.559285 1.518317 2.555106 0.000000 2.613550 4.393434 4.745627 6.256429 2.102967 3.231832 1.106806 2.173268 3.851929 2.110881 3.327493 2.738196 4.947096 3.015902 3.828740 4.206969 4.836005 4.990484 7.296541 8.526591 9.740369 10.947987 10.194572 0.000000 2.724909 5.503150 4.041461 6.242264 3.439267 3.826971 2.164544 1.105685 4.550264 2.660124 4.399310 2.175684 4.934197 2.747046 3.401968 4.122859 4.598285 4.885185 7.268600 8.593837 9.593019 10.928084 9.700922 2.495829 0.000000 3.526870 4.268851 2.606481 6.275006 2.749089 3.448910 2.180205 1.105242 3.604220 2.837936 3.342693 2.172070 3.628817 3.445787 2.689612 4.620284 4.092759 4.882896 6.981803 8.431964 9.415499 10.840742 9.412591 3.075239 1.795728 0.000000 4.395842 2.603714 3.426819 9.641213 3.223873 2.117964 3.858784 4.969643 1.106940 3.342215 2.116342 6.017478 2.163750 7.063913 6.298918 8.159508 7.509532 8.361698 10.167547 11.547145 12.730278 14.046591 13.002046 4.589180 5.580364 4.703722 0.000000 4.509056 2.517606 4.338082 5.671562 1.025850 3.791719 2.139341 2.859811 3.406384 3.433915 2.038190 2.842239 4.321386 3.675766 2.940477 4.412483 3.823673 4.478093 6.270721 7.586862 8.824366 10.084313 9.263583 2.447084 3.854108 3.181666 4.053564 0.000000 2.498307 4.509210 3.443853 9.867175 3.779664 1.025571 3.406812 4.374815 2.158069 2.042493 3.441721 5.774693 2.927079 6.629892 6.522068 7.947689 7.866432 8.500113 10.669820 12.053540 13.205117 14.536658 13.424379 4.032360 4.490408 4.269525 2.450445 4.800505 0.000000 4.833547 3.978684 2.131945 10.321891 4.471031 2.831414 4.720306 5.189009 2.195348 4.001774 3.481808 6.423599 1.110511 7.666322 6.617974 8.844250 7.953755 8.976338 10.776886 12.249634 13.287396 14.714408 13.284516 5.718860 5.633525 4.490091 2.433980 5.342613 2.856358 0.000000 5.493668 2.683796 2.060208 9.256144 3.794680 3.435732 4.511134 4.888899 2.179310 4.387507 2.644031 5.787372 1.100909 7.123682 5.631669 8.112201 6.835812 7.992014 9.521973 10.983358 12.006673 13.424727 12.011304 5.540674 5.636343 4.130498 2.533530 4.417521 3.929198 1.804742 0.000000 4.403186 6.551872 6.293305 4.547561 4.319856 5.690962 3.350299 2.762773 6.302088 4.400778 5.646332 2.183724 7.008599 1.097473 3.430427 2.164181 3.922213 3.436332 5.876458 6.948681 8.003674 9.160312 8.395173 2.818625 2.569007 3.786648 7.204338 4.184059 6.440144 7.843558 7.536069 0.000000 5.711329 4.156293 4.050804 4.663015 3.295521 5.275972 3.605730 2.764084 4.856060 4.828387 3.871724 2.174524 4.837035 3.429847 1.097032 3.914268 2.170973 3.435869 4.966824 6.464580 7.421811 8.879081 7.406640 4.226280 3.712866 2.461068 5.799912 2.968142 6.239390 5.897889 4.776669 4.341523 0.000000 6.855055 7.759042 8.125452 2.559464 5.853619 7.852245 5.369404 4.743296 8.174464 6.676870 7.171469 3.464063 8.840688 2.186787 3.911425 1.094336 3.435789 2.167032 4.046060 4.780605 5.802884 6.808264 6.408506 4.831901 4.851035 5.587227 9.031157 5.297512 8.704579 9.803385 9.137074 2.513062 5.008308 0.000000 7.742667 5.859906 6.519431 2.797230 5.128511 7.535463 5.516848 4.728916 7.097222 6.947427 5.857791 3.450902 7.216412 3.918295 2.170452 3.454397 1.093670 2.194563 2.597633 4.086006 5.008715 6.462401 5.080609 5.756181 5.528202 4.769973 7.934019 4.389146 8.534833 8.303213 7.011953 5.015660 2.482595 4.348954 0.000000 3.630217 4.456829 0.991674 8.787186 3.852256 2.647858 3.519543 3.371465 2.750721 2.992489 3.560517 4.699986 2.014793 5.915177 5.083401 7.153234 6.485980 7.403020 9.383214 10.862192 11.827170 13.279045 11.736125 4.566426 3.617309 2.555695 3.691818 4.685360 3.002291 2.363208 2.886085 6.054053 4.507928 8.091487 6.985757 0.000000 9.373969 7.318692 8.657969 2.116673 6.639308 9.280676 7.102377 6.552435 8.852257 8.621982 7.455762 5.124506 9.195534 5.054288 4.141740 4.037277 2.791743 2.710604 1.110961 2.160531 3.296488 4.554590 3.931257 7.052892 7.291164 6.824409 9.568630 5.713614 10.298245 10.302520 8.947330 6.060826 4.664018 4.481719 2.306480 9.118801 0.000000 9.630468 8.178769 8.755843 2.129072 7.324452 9.735769 7.539860 6.634522 9.412604 8.994900 8.169610 5.194962 9.546733 5.115684 4.215389 4.087938 2.862997 2.765762 1.106694 2.183185 2.754410 4.263906 2.745558 7.581882 7.218589 6.806740 10.261080 6.537265 10.722609 10.621389 9.363529 6.114688 4.732972 4.514641 2.368554 9.144310 1.799929 0.000000 10.936920 9.515183 10.908862 2.715339 8.573408 11.198152 8.843134 8.331341 10.953055 10.363916 9.558048 6.829988 11.460859 6.261176 6.193519 4.926753 4.831672 4.029750 2.195287 1.098609 2.121610 2.680474 3.536044 8.528723 8.878694 8.815359 11.653037 7.636370 12.190853 12.559638 11.308257 7.043288 6.935436 4.782892 4.661398 11.257133 2.542683 3.124532 0.000000 14.054609 12.364849 13.501811 5.602992 11.661678 14.254947 11.958559 11.230861 13.904982 13.469171 12.526955 9.725881 14.176351 9.278805 8.890724 7.948639 7.479232 6.923669 4.597488 3.247120 2.178745 1.108069 2.818988 11.773323 11.752176 11.537823 14.641051 10.742359 15.257761 15.273875 13.906094 10.098309 9.454973 7.804950 6.989344 13.914964 5.073301 4.807990 3.474222 0.000000 13.588803 12.616720 13.455484 5.185980 11.597600 14.074587 11.678389 10.868365 13.906292 13.151436 12.600899 9.358599 14.228297 8.708434 8.733023 7.338779 7.359914 6.547926 4.591616 3.230744 2.173424 1.107908 2.831212 11.403829 11.237348 11.275599 14.709194 10.734124 15.044821 15.307937 14.092604 9.401347 9.442379 7.006329 7.097552 13.748503 5.361843 4.819860 3.442826 1.776434 0.000000 13.163976 11.788979 13.103650 4.779561 10.894870 13.502530 11.128990 10.533840 13.260255 12.641117 11.867656 9.017473 13.712636 8.382871 8.368337 7.000542 6.974460 6.168159 4.126342 2.627097 2.186576 1.103187 3.513776 10.799264 11.013779 10.994035 13.968605 9.961468 14.491957 14.812468 13.530399 9.102962 9.079060 6.694529 6.699307 13.451614 4.607100 4.701304 2.329417 1.791177 1.790950 0.000000 13.001847 11.285363 11.871034 5.043804 10.671188 13.090065 10.937539 9.982819 12.685001 12.381743 11.425292 8.564471 12.692258 8.404507 7.563486 7.259355 6.249505 6.063946 3.840533 3.248859 2.172214 2.865572 1.108080 10.974815 10.511166 10.076576 13.505929 9.855108 14.075821 13.753244 12.393333 9.330842 7.944097 7.406608 5.593378 12.309490 4.413436 3.401866 4.156495 2.683829 3.263059 3.859606 0.000000 11.368721 10.096282 10.371963 3.726678 9.273408 11.575720 9.402610 8.352037 11.274825 10.809527 10.093103 6.951578 11.276868 6.794355 6.026558 5.721110 4.768230 4.573376 2.761483 2.749244 2.204468 3.523396 1.101789 9.458332 8.817447 8.458894 12.158282 8.527488 12.539578 12.322218 11.077560 7.709588 6.471551 5.943685 4.250519 10.737942 3.562844 2.029332 3.837205 3.862001 3.817474 4.371733 1.786626 0.000000 12.690800 11.746599 12.015872 4.725791 10.791566 13.091303 10.823187 9.767182 12.882824 12.231029 11.697803 8.334809 12.947512 7.950066 7.566999 6.754896 6.288153 5.802871 3.970786 3.307376 2.164504 2.764988 1.107300 10.764623 10.124156 9.971557 13.774776 10.031529 14.043810 13.989677 12.795822 8.747481 8.119405 6.711824 5.903524 12.319874 4.876875 3.571355 4.188091 3.084347 2.587171 3.793901 1.775739 1.784785 0.000000 0.6303974 0.0806028 0.0766489 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= 253 253 253 254 254 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 12812 LenP2D= 39723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.17D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 256 256 256 256 256 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1069.49246176051 -1069.35332299142 0.139138769089 -1069.80671156877 -0.453388577342 -1069.82162110897 -0.014909540201 -1069.98793643898 -0.166315330016 -1069.99935297239 -0.011416533410 -1070.00034224389 -0.000989271498 -1070.00064641206 -0.000304168172 -1070.00066872738 -0.000022315315 -1070.00070007892 -0.000031351542 -1070.00069946122 0.000000617698 -1070.00070065339 -0.000001192173 -1070.00070076770 -0.000000114303 -1070.00070083985 -0.000000072150 -1070.00070084430 -0.000000004447 -1070.00070084448 -0.000000000182 -1070.00070084454 -0.000000000062 -1070.00070084450 0.000000000045 -1070.00070084 18 1.066473394997e+03 -6.154848820319e+03 2.189667402127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367654. IVT= 247704 IEndB= 247704 NGot= 2818572288 MDV= 2108602935 LenX= 2108602935 LenY= 2108527418 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05428441e+00 3.59890736e-02 8.27184620e-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 41 42 43 44 45 8 8 8 8 7 7 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 1 1 1 1 1 1 1 1 0.014960298 -0.047653521 -0.003952025 -0.001912710 0.044057619 -0.019069980 0.014635461 0.019910207 -0.023098456 -0.016600730 -0.020505346 0.026991616 0.004378883 0.011800414 -0.004644606 0.006778954 -0.010387987 -0.002048167 0.009701131 0.001463019 -0.009649331 -0.007921540 -0.011899611 0.000494339 -0.003032760 -0.002931217 0.003450440 -0.001014024 0.028947292 0.014131792 -0.016795947 -0.022167161 0.013077593 0.030867260 -0.003279945 -0.010298589 -0.005114661 -0.000424734 0.008798610 -0.011285791 -0.003738449 0.009455452 -0.010372153 0.005702653 -0.003447247 -0.003500278 -0.010701918 0.014396054 0.007488043 0.009682894 -0.016396146 0.008479522 0.002754661 -0.007895316 -0.017474176 0.022197801 -0.005285245 0.006740370 -0.006117972 0.002439746 -0.007172038 0.000902071 -0.001158253 0.003128661 0.000766752 0.002291823 0.002901092 -0.001187411 -0.001646867 -0.006389995 -0.005111436 0.009913993 0.007816604 -0.000624472 0.004412338 0.005139443 0.003521014 -0.003933645 -0.006761573 0.005740605 0.010202171 -0.005235158 0.002736722 -0.003113120 0.005256317 -0.006620773 0.004248674 0.001151113 -0.003712346 0.015060666 -0.003689641 0.002447149 -0.002882055 0.004079546 -0.004025222 0.002857826 0.003782840 0.001105365 -0.006515679 -0.005705616 -0.000837045 0.003341721 -0.005791551 0.003041995 -0.001453459 0.007015430 -0.013213064 -0.009150866 0.010710084 0.002140065 -0.002017394 -0.004457460 0.003164071 -0.009299640 0.002842832 -0.000638679 0.006046267 -0.005986468 0.006416412 -0.001130349 -0.007824935 -0.003037970 -0.000343212 0.003080154 -0.000229150 0.004781923 -0.005044261 0.005951684 -0.002629988 0.005619230 -0.002267306 -0.004419164 -0.007469802 -0.003137730 -0.000914243 0.047653521 0.010756274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1070.04197184254 -1070.04200760964 -0.000035767092 -1070.04200727416 0.000000335480 -1070.04200785990 -0.000000585747 -1070.04200789351 -0.000000033608 -1070.04200791554 -0.000000022026 -1070.04200791663 -0.000000001097 -1070.04200791670 -0.000000000068 -1070.04200791670 0.000000000002 -1070.04200792 9 1.064863252820e+03 -6.153233893870e+03 2.190048115964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367654. IVT= 247704 IEndB= 247704 NGot= 2818572288 MDV= 2108602935 LenX= 2108602935 LenY= 2108527418 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.788139 -18.780504 -18.748283 -18.740853 -14.051463 -14.039592 -10.021248 -10.014804 -9.973793 -9.968665 -9.966719 -9.964774 -9.956468 -9.922784 -9.913902 -9.911133 -9.909633 -9.909283 -9.908527 -9.905126 -9.899666 -9.897430 -9.894254 -0.968750 -0.962283 -0.955578 -0.947577 -0.877400 -0.852338 -0.781365 -0.745914 -0.727807 -0.710338 -0.688386 -0.678755 -0.659234 -0.631241 -0.616179 -0.609160 -0.588463 -0.579818 -0.553096 -0.526195 -0.506514 -0.499206 -0.484326 -0.482122 -0.473511 -0.469289 -0.446730 -0.436193 -0.434149 -0.425389 -0.409636 -0.404713 -0.398322 -0.392764 -0.390180 -0.386342 -0.381562 -0.377660 -0.376146 -0.364811 -0.362665 -0.350563 -0.345894 -0.344187 -0.335669 -0.334036 -0.325085 -0.320865 -0.317756 -0.308763 -0.302431 -0.296114 -0.277786 -0.273720 -0.251391 -0.236097 -0.231503 -0.227845 -0.219203 -0.217101 -0.210664 -0.191339 -0.047399 -0.042453 -0.035259 -0.028035 -0.025099 0.015981 0.046393 0.062528 0.067451 0.078877 0.088534 0.089610 0.092919 0.097947 0.101723 0.106820 0.107701 0.115513 0.118352 0.121537 0.124429 0.131639 0.136262 0.136680 0.144065 0.148237 0.149708 0.156832 0.161387 0.166542 0.171394 0.176693 0.178964 0.184115 0.186828 0.191303 0.194802 0.203261 0.205421 0.214438 0.220443 0.222325 0.228417 0.232570 0.249820 0.261069 0.264297 0.267540 0.271917 0.281593 0.291766 0.295718 0.297164 0.300987 0.309395 0.315145 0.318697 0.325250 0.326675 0.330934 0.335628 0.340218 0.344925 0.347101 0.359097 0.361463 0.365815 0.367061 0.371325 0.380865 0.381678 0.387929 0.396389 0.398587 0.404311 0.406225 0.410181 0.417723 0.420665 0.433463 0.443800 0.448385 0.453444 0.459784 0.461488 0.473693 0.482097 0.492148 0.493374 0.502438 0.504761 0.524144 0.528418 0.547165 0.563093 0.571468 0.602028 0.613647 0.620646 0.624343 0.642725 0.651097 0.657494 0.670610 0.683654 0.702067 0.712613 0.721995 0.739161 0.752199 0.763342 0.781149 0.800744 0.808931 0.819188 0.823586 0.842024 0.856172 0.858239 0.860991 0.866632 0.880735 0.882328 0.894721 0.899481 0.926133 0.943085 0.953134 0.958786 0.972943 0.979501 0.985019 1.003514 1.008046 1.014657 1.035796 1.043537 1.048144 1.051169 1.065388 1.069838 1.090788 1.108308 1.111290 1.118923 1.134550 1.155177 1.156754 1.170127 1.182862 1.187011 1.257731 1.283755 1.287809 1.312924 1.321491 1.355099 1.368242 1.402432 1.414328 1.490866 1.536347 1.604169 1.714776 1.730293 1.809804 22.295642 22.382757 22.392047 22.445636 22.531412 22.542822 22.570384 22.574928 22.589015 22.596702 22.600228 22.635488 22.642806 22.688159 22.713982 22.733511 22.784343 31.434743 31.508073 41.453380 41.554164 41.566465 41.573487 29.116025 29.118861 29.117494 29.117616 22.045344 22.044947 15.956922 15.957336 15.957569 15.957907 15.959348 15.956926 15.958344 15.958224 15.955315 15.955645 15.954549 15.954943 15.954494 15.954399 15.955104 15.956087 15.956289 2.315440 2.521989 2.501063 2.555975 2.180384 2.063754 1.528514 1.491034 1.705596 1.660468 1.584801 1.624885 1.643800 1.354103 1.579421 1.642481 1.611966 1.611632 1.469487 1.530510 1.540761 1.462033 1.541464 1.390626 1.389390 1.496661 1.257538 1.310189 1.153409 1.294831 1.523424 1.206941 1.253389 1.516044 0.956116 1.395387 1.303254 1.212221 1.569505 1.587980 2.196639 1.773000 1.010797 1.630581 1.244602 1.162607 1.332001 1.545840 1.547704 1.570369 1.372345 2.020822 1.980047 1.570767 2.185217 2.009192 1.266404 2.109448 2.078690 1.390823 2.342954 1.732624 1.878178 1.611190 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2.626234 2.610609 2.489483 2.677413 2.805216 2.827830 2.968047 2.742065 2.736855 2.800332 2.840893 2.817405 2.840856 3.000526 3.003768 2.847297 2.921399 2.996190 2.832702 2.610037 2.985279 2.658452 2.801157 2.822622 3.018347 2.849401 2.627079 2.887541 2.792480 2.707911 2.660552 2.914475 2.923670 2.750394 2.857371 2.555277 2.828997 2.807136 2.680413 2.908523 2.786091 2.714771 2.806600 2.767949 2.979366 3.186290 3.061386 3.110140 3.834879 4.751798 5.163350 5.163836 5.376336 57.409481 57.412275 57.409184 57.407065 57.403558 57.404089 57.404504 57.408287 57.382844 57.393855 57.378099 57.396652 57.398951 57.387379 57.397187 57.393138 57.383305 80.075527 80.071048 105.852950 105.843181 105.842158 105.841321 1.064863252820D+03 PT9828.200S 2017-08-31T12:24:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N N 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 H H H H 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0.65939 0.88882 0.76368 0.94221 0.11606 0.08797 0.17521 1.17439 0.81406 0.74904 0.49989 0.88453 0.79631 0.92339 0.04104 0.26443 0.17894 1.17452 0.81410 0.76211 0.36428 0.90955 0.73309 0.88703 -0.06989 0.20720 -0.18218 1.17422 0.81432 0.72569 0.72647 0.88488 0.91931 0.91892 0.16707 0.21995 0.22890 1.17420 0.81430 0.72360 0.73106 0.93218 0.92105 0.87490 0.24771 0.21575 0.15397 0.51055 0.22215 0.50874 0.24082 0.50986 0.24736 0.50856 0.23935 0.48636 0.16806 0.48893 0.18406 0.51479 0.28243 0.51052 0.22140 0.51542 0.24432 0.51453 0.23571 0.51165 0.23742 0.51667 0.23144 0.48676 0.15963 0.51218 0.27400 0.51586 0.27002 0.51467 0.25209 0.50700 0.27478 0.50678 0.27013 0.51132 0.25496 0.50645 0.26824 0.51325 0.25896 0.50699 0.26759 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 41 42 43 44 45 O O O O N N 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 H H H H H H H H -0.253687 -0.266371 -0.425862 -0.259452 -0.337481 -0.352623 -0.167495 -0.601616 -0.199799 0.110553 0.150361 0.481287 -0.336612 -0.377332 -0.427350 -0.375236 -0.356023 0.338510 -0.366719 -0.326027 0.400200 -0.779750 -0.788719 0.267293 0.250432 0.242778 0.252094 0.345577 0.327009 0.202775 0.268080 0.240268 0.249762 0.250938 0.251889 0.353614 0.213824 0.214123 0.233235 0.218225 0.223088 0.233723 0.225311 0.227791 0.225416 0.00000 -3.64219009e-01 3.14967968e-01 -3.77624536e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9258 0.8006 -0.9598 1.5554 -92.8778 -154.5979 -139.0146 -4.4417 0.7545 -2.4549 35.9523 -25.7678 -10.1845 -4.4417 0.7545 -2.4549 66.3291 -34.2080 -64.9546 -69.7727 75.4484 -65.2396 -8.0429 -18.3485 -48.3359 12.4471 -12648.7400 -1751.7357 -860.9904 396.8655 -115.0401 458.7266 33.4607 -226.4704 103.3448 -3211.9745 -2761.3273 -418.1716 58.2439 -176.2741 73.2313 0 -1070.0420079 8.069E-9 2.368E-5 26.7296587,-19.1577331,-7.5719256,-3.3023228,0.560924,-1.8251866 C01 [X(C17H22N2O4)] -0.364219 0.314968 -0.3776245 @ -0.000003238 0.000019636 0.000017314 0.000005721 -0.000018717 -0.000012394 -0.000016157 -0.000045939 0.000003350 -0.000045344 -0.000008255 0.000006657 -0.000056433 -0.000024024 -0.000058909 0.000041172 0.000045626 -0.000008529 0.000065624 0.000042205 0.000097874 -0.000058356 -0.000003090 -0.000072484 -0.000023590 -0.000038383 0.000000139 -0.000039717 -0.000057422 -0.000053067 0.000025082 0.000017757 0.000051522 0.000006578 -0.000037086 0.000018042 0.000021349 0.000047427 -0.000000689 0.000019702 0.000005298 -0.000015049 -0.000002720 0.000022575 -0.000028762 -0.000010988 0.000017728 0.000001224 -0.000031379 -0.000019194 0.000012697 0.000069364 -0.000010670 -0.000021658 0.000005335 0.000021227 -0.000004231 0.000000038 -0.000010034 -0.000010895 0.000011224 0.000012830 0.000003259 -0.000013059 0.000008489 -0.000004553 -0.000007122 0.000003564 0.000009915 -0.000002635 0.000005743 -0.000013827 0.000002743 -0.000004566 0.000013766 -0.000010118 -0.000009129 0.000015846 -0.000013584 0.000005783 -0.000007670 0.000034369 -0.000000909 0.000010456 -0.000013259 -0.000011808 0.000007909 -0.000010770 -0.000010447 0.000006389 0.000015508 -0.000000447 -0.000008450 -0.000002231 0.000005321 0.000007149 0.000008022 -0.000004626 0.000020127 -0.000001330 0.000005595 0.000004939 0.000016276 0.000004833 0.000001176 0.000009357 0.000018775 -0.000024670 -0.000002031 0.000001848 0.000003057 -0.000007641 -0.000007718 0.000009248 -0.000000465 -0.000001935 0.000002706 0.000005098 0.000003870 0.000007036 0.000004443 0.000005833 0.000006428 -0.000000355 0.000002351 0.000001858 -0.000001282 -0.000003763 0.000002181 0.000000691 0.000008352 0.000001446 0.000006111 -0.000004504 0.000002127 296.1928999999998 AuxInfo=1/0/N:22,23,14,15,16,17,20,19,8,13,21,12,18,7,9,10,11,5,6,3,1,2,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:45O1O1OONNCCCC3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s6;s1s6s7;s2s5s9;s8;s3s9;s12;s12;s14;s15;s4s16s17;s4;s19;s20;s21;s21;s7;s8;s8;s9;s5;s6;s13;s13;s14;s15;s16;s17;s3;s19;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000156472 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H22N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1928999999998 0 1 AuxInfo=1/0/N:22,23,14,15,16,17,20,19,8,13,21,12,18,7,9,10,11,5,6,3,1,2,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:45O1O1OONNCCCC3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s6;s1s6s7;s2s5s9;s8;s3s9;s12;s12;s14;s15;s4s16s17;s4;s19;s20;s21;s21;s7;s8;s8;s9;s5;s6;s13;s13;s14;s15;s16;s17;s3;s19;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25284.inp" -scrdir="/scratch/" chk=000156472-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 000156472 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 16 16 16 16 14 14 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 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 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| 0.000285 0.000067 0.063073 0.025613 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.052223e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1828.2805230221 274 640 274 85 85 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 45 45 45 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 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:22,23,14,15,16,17,20,19,8,13,21,12,18,7,9,10,11,5,6,3,1,2,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:45O1O1OONNCCCC3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s6;s1s6s7;s2s5s9;s8;s3s9;s12;s12;s14;s15;s4s16s17;s4;s19;s20;s21;s21;s7;s8;s8;s9;s5;s6;s13;s13;s14;s15;s16;s17;s3;s19;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.489141 0.000000 4.290318 3.781804 0.000000 8.475952 7.778807 8.548329 0.000000 3.672268 2.326007 3.599750 6.472414 0.000000 2.321046 3.674963 2.927094 8.900387 2.767256 0.000000 2.435732 3.701438 3.643589 6.493576 1.474238 2.492806 0.000000 3.101869 4.521330 3.532133 5.770993 2.523716 3.530662 1.569747 0.000000 3.698837 2.427166 2.505231 8.810671 2.486672 1.473060 2.972677 3.926014 0.000000 1.267422 4.224973 3.418661 7.975970 2.508950 1.383920 1.533292 2.553635 2.550771 0.000000 4.223782 1.267839 3.096969 7.565263 1.373534 2.517382 2.545975 3.508077 1.538372 2.958401 0.000000 4.438751 4.946621 4.666323 4.252344 3.050412 4.861544 2.557564 1.519521 5.030853 3.898128 4.202271 0.000000 4.520429 3.058144 1.463225 9.254837 3.510047 2.505134 3.906266 4.336347 1.559439 3.503543 2.534569 5.457913 0.000000 4.890561 6.052739 5.992455 3.685028 3.994283 5.774603 3.327789 2.557920 6.136374 4.618586 5.293229 1.423077 6.737847 0.000000 5.597934 4.719340 4.786889 3.765058 3.404587 5.550106 3.475010 2.559127 5.350026 4.852733 4.308458 1.415724 5.566948 2.432759 0.000000 6.271156 6.812701 7.125292 2.383914 4.973042 7.053598 4.575322 3.855686 7.272717 5.952999 6.247721 2.465472 7.857549 1.405473 2.817305 0.000000 6.850786 5.657366 6.146493 2.500765 4.517354 6.878644 4.693451 3.866316 6.625704 6.147183 5.439362 2.470897 6.879995 2.824843 1.414733 2.454047 0.000000 7.137623 6.643748 7.196323 1.402053 5.196723 7.539315 5.145365 4.373049 7.490080 6.615197 6.314671 2.853817 7.924495 2.446269 2.446065 1.419793 1.417721 0.000000 9.528724 8.054127 9.008028 1.489999 7.135399 9.670953 7.390562 6.664896 9.374839 8.894528 8.053958 5.173294 9.684176 4.915830 4.317247 3.748288 2.903304 2.470695 0.000000 10.823271 9.400310 10.500554 2.410091 8.485889 11.057323 8.726880 8.049587 10.786457 10.239066 9.433301 6.538459 11.153702 6.090060 5.783621 4.785187 4.376692 3.718701 1.501140 0.000000 11.945864 10.570318 11.463970 3.522143 9.696463 12.214380 9.897759 9.098889 11.937141 11.390421 10.615652 7.594809 12.199680 7.160695 6.800267 5.857964 5.399092 4.809500 2.566495 1.364377 0.000000 13.218740 11.862451 12.924406 4.743247 10.987075 13.546274 11.191670 10.461889 13.287368 12.693920 11.931968 8.945716 13.620606 8.392421 8.221172 7.032063 6.816431 6.108910 3.939991 2.503588 1.519628 0.000000 12.209403 10.879176 11.366480 4.156454 10.062193 12.449136 10.217822 9.238485 12.148907 11.658837 10.911891 7.793028 12.223670 7.515453 6.908210 6.330964 5.582205 5.224923 3.143991 2.559285 1.518317 2.555106 0.000000 2.613550 4.393435 4.745628 6.256428 2.102968 3.231833 1.106807 2.173268 3.851930 2.110882 3.327493 2.738196 4.947096 3.015901 3.828740 4.206968 4.836005 4.990484 7.296541 8.526591 9.740369 10.947987 10.194572 0.000000 2.724909 5.503150 4.041461 6.242263 3.439267 3.826971 2.164544 1.105685 4.550264 2.660125 4.399309 2.175684 4.934198 2.747046 3.401967 4.122858 4.598285 4.885185 7.268600 8.593837 9.593019 10.928083 9.700921 2.495829 0.000000 3.526870 4.268851 2.606481 6.275005 2.749089 3.448910 2.180204 1.105241 3.604221 2.837936 3.342693 2.172069 3.628818 3.445786 2.689611 4.620283 4.092759 4.882895 6.981802 8.431964 9.415499 10.840742 9.412590 3.075239 1.795728 0.000000 4.395843 2.603715 3.426820 9.641213 3.223873 2.117965 3.858785 4.969643 1.106941 3.342215 2.116342 6.017479 2.163750 7.063913 6.298919 8.159508 7.509533 8.361699 10.167548 11.547145 12.730279 14.046591 13.002046 4.589181 5.580365 4.703723 0.000000 4.509056 2.517606 4.338082 5.671561 1.025850 3.791718 2.139341 2.859811 3.406384 3.433915 2.038190 2.842239 4.321386 3.675766 2.940477 4.412482 3.823674 4.478094 6.270721 7.586863 8.824366 10.084313 9.263583 2.447085 3.854108 3.181665 4.053565 0.000000 2.498308 4.509210 3.443853 9.867174 3.779664 1.025571 3.406812 4.374815 2.158069 2.042493 3.441720 5.774693 2.927079 6.629892 6.522067 7.947689 7.866433 8.500113 10.669820 12.053540 13.205117 14.536658 13.424378 4.032360 4.490408 4.269525 2.450444 4.800505 0.000000 4.833547 3.978684 2.131944 10.321891 4.471031 2.831414 4.720305 5.189008 2.195347 4.001774 3.481807 6.423600 1.110511 7.666321 6.617974 8.844249 7.953756 8.976338 10.776886 12.249634 13.287396 14.714408 13.284516 5.718860 5.633525 4.490092 2.433980 5.342613 2.856357 0.000000 5.493668 2.683795 2.060209 9.256143 3.794680 3.435733 4.511134 4.888898 2.179310 4.387507 2.644030 5.787372 1.100909 7.123681 5.631669 8.112200 6.835813 7.992014 9.521973 10.983358 12.006673 13.424726 12.011303 5.540675 5.636344 4.130498 2.533531 4.417520 3.929198 1.804743 0.000000 4.403185 6.551873 6.293305 4.547561 4.319856 5.690962 3.350299 2.762773 6.302089 4.400778 5.646332 2.183724 7.008599 1.097474 3.430427 2.164181 3.922214 3.436332 5.876458 6.948681 8.003674 9.160312 8.395173 2.818625 2.569007 3.786648 7.204338 4.184059 6.440144 7.843557 7.536069 0.000000 5.711328 4.156293 4.050804 4.663014 3.295521 5.275972 3.605730 2.764084 4.856060 4.828386 3.871724 2.174524 4.837035 3.429846 1.097032 3.914268 2.170974 3.435869 4.966824 6.464581 7.421812 8.879081 7.406640 4.226280 3.712865 2.461067 5.799912 2.968142 6.239390 5.897889 4.776668 4.341523 0.000000 6.855054 7.759042 8.125452 2.559463 5.853619 7.852244 5.369404 4.743296 8.174464 6.676870 7.171468 3.464062 8.840688 2.186787 3.911425 1.094336 3.435789 2.167031 4.046060 4.780605 5.802884 6.808264 6.408505 4.831900 4.851034 5.587226 9.031157 5.297512 8.704579 9.803385 9.137074 2.513062 5.008308 0.000000 7.742667 5.859906 6.519431 2.797230 5.128512 7.535464 5.516849 4.728917 7.097223 6.947427 5.857791 3.450902 7.216413 3.918295 2.170452 3.454397 1.093670 2.194564 2.597632 4.086005 5.008715 6.462400 5.080608 5.756181 5.528202 4.769973 7.934020 4.389146 8.534833 8.303214 7.011953 5.015661 2.482596 4.348954 0.000000 3.630218 4.456829 0.991674 8.787186 3.852256 2.647858 3.519543 3.371465 2.750721 2.992489 3.560516 4.699986 2.014793 5.915177 5.083401 7.153234 6.485981 7.403021 9.383214 10.862193 11.827170 13.279045 11.736125 4.566427 3.617310 2.555696 3.691819 4.685360 3.002291 2.363208 2.886085 6.054053 4.507928 8.091487 6.985757 0.000000 9.373968 7.318692 8.657969 2.116673 6.639308 9.280675 7.102376 6.552435 8.852257 8.621982 7.455762 5.124505 9.195533 5.054288 4.141739 4.037277 2.791742 2.710604 1.110961 2.160531 3.296489 4.554590 3.931256 7.052891 7.291163 6.824408 9.568630 5.713614 10.298244 10.302520 8.947329 6.060826 4.664018 4.481719 2.306479 9.118801 0.000000 9.630469 8.178769 8.755844 2.129072 7.324453 9.735770 7.539860 6.634523 9.412605 8.994900 8.169610 5.194962 9.546733 5.115684 4.215390 4.087939 2.862997 2.765763 1.106693 2.183185 2.754410 4.263905 2.745558 7.581882 7.218589 6.806740 10.261081 6.537265 10.722610 10.621389 9.363529 6.114689 4.732972 4.514641 2.368554 9.144311 1.799929 0.000000 10.936920 9.515183 10.908861 2.715339 8.573408 11.198152 8.843134 8.331341 10.953055 10.363915 9.558048 6.829987 11.460859 6.261176 6.193519 4.926753 4.831671 4.029749 2.195286 1.098608 2.121609 2.680474 3.536044 8.528722 8.878693 8.815358 11.653037 7.636370 12.190852 12.559638 11.308256 7.043288 6.935435 4.782892 4.661397 11.257133 2.542683 3.124532 0.000000 14.054609 12.364850 13.501811 5.602993 11.661679 14.254948 11.958559 11.230861 13.904983 13.469172 12.526956 9.725881 14.176351 9.278805 8.890724 7.948639 7.479232 6.923669 4.597488 3.247120 2.178745 1.108069 2.818987 11.773323 11.752175 11.537823 14.641052 10.742359 15.257761 15.273876 13.906094 10.098310 9.454973 7.804950 6.989344 13.914965 5.073302 4.807989 3.474222 0.000000 13.588803 12.616720 13.455484 5.185980 11.597600 14.074587 11.678389 10.868365 13.906291 13.151435 12.600899 9.358598 14.228297 8.708434 8.733023 7.338779 7.359914 6.547926 4.591616 3.230743 2.173423 1.107908 2.831212 11.403828 11.237347 11.275598 14.709194 10.734123 15.044820 15.307936 14.092604 9.401346 9.442379 7.006328 7.097551 13.748503 5.361843 4.819859 3.442826 1.776434 0.000000 13.163976 11.788980 13.103650 4.779562 10.894871 13.502531 11.128991 10.533841 13.260256 12.641117 11.867657 9.017473 13.712637 8.382871 8.368338 7.000542 6.974460 6.168160 4.126343 2.627097 2.186575 1.103186 3.513775 10.799265 11.013779 10.994035 13.968606 9.961469 14.491957 14.812469 13.530399 9.102963 9.079060 6.694529 6.699307 13.451615 4.607101 4.701304 2.329418 1.791176 1.790950 0.000000 13.001847 11.285362 11.871034 5.043804 10.671188 13.090065 10.937539 9.982819 12.685001 12.381743 11.425292 8.564471 12.692258 8.404507 7.563486 7.259355 6.249505 6.063946 3.840533 3.248859 2.172215 2.865573 1.108080 10.974815 10.511165 10.076576 13.505929 9.855108 14.075820 13.753243 12.393332 9.330842 7.944097 7.406608 5.593377 12.309490 4.413436 3.401866 4.156495 2.683830 3.263059 3.859606 0.000000 11.368720 10.096281 10.371963 3.726677 9.273408 11.575720 9.402610 8.352037 11.274825 10.809526 10.093103 6.951577 11.276869 6.794354 6.026558 5.721109 4.768229 4.573375 2.761482 2.749244 2.204468 3.523395 1.101789 9.458331 8.817445 8.458894 12.158282 8.527487 12.539577 12.322217 11.077559 7.709588 6.471550 5.943684 4.250519 10.737942 3.562844 2.029332 3.837204 3.862001 3.817473 4.371733 1.786626 0.000000 12.690800 11.746599 12.015872 4.725792 10.791566 13.091303 10.823187 9.767182 12.882824 12.231029 11.697803 8.334808 12.947512 7.950066 7.566999 6.754896 6.288152 5.802871 3.970785 3.307376 2.164504 2.764988 1.107300 10.764623 10.124155 9.971556 13.774776 10.031529 14.043810 13.989677 12.795822 8.747481 8.119405 6.711824 5.903524 12.319875 4.876875 3.571355 4.188091 3.084347 2.587171 3.793901 1.775739 1.784786 0.000000 C17H22N2O4 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 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:22,23,14,15,16,17,20,19,8,13,21,12,18,7,9,10,11,5,6,3,1,2,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,16.3,17.3,21.1,22.1/rA:45O1O1OONNCCCC3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s6;s1s6s7;s2s5s9;s8;s3s9;s12;s12;s14;s15;s4s16s17;s4;s19;s20;s21;s21;s7;s8;s8;s9;s5;s6;s13;s13;s14;s15;s16;s17;s3;s19;s19;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6303975 0.0806028 0.0766489 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= 16653 NPrTT= 84804 LenC2= 12812 LenP2D= 39723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.17D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 255 255 255 255 256 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1069.55803457691 -1069.32972755638 0.228307020523 -1069.83473693491 -0.505009378527 -1069.86154885009 -0.026811915176 -1070.02168129932 -0.160132449230 -1070.03949886558 -0.017817566259 -1070.04118565791 -0.001686792337 -1070.04160361379 -0.000417955880 -1070.04164153796 -0.000037924163 -1070.04200087348 -0.000359335529 -1070.04200012300 0.000000750490 -1070.04200205298 -0.000001929989 -1070.04200221639 -0.000000163403 -1070.04200234002 -0.000000123634 -1070.04200234722 -0.000000007201 -1070.04200234788 -0.000000000657 -1070.04200234796 -0.000000000077 -1070.04200234799 -0.000000000037 -1070.04200235 18 1.064863344552e+03 -6.153234351280e+03 2.190048481357e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720368110. IVT= 248160 IEndB= 248160 NGot= 2818572288 MDV= 2108602479 LenX= 2108602479 LenY= 2108526962 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 2818571560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133336. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 4.33D+02 8.07D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.48D+02 2.17D+00. 135 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 5.17D-01 7.01D-02. 135 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 3.33D-04 1.40D-03. 87 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 4.14D-08 1.58D-05. 7 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 3.54D-12 1.22D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.03D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 636 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.883 3.020 199.540 4.416 -3.077 142.323 454.822 3.276 415.929 8.117 -5.919 240.821 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3190.300S 2017-08-31T12:31:57.000+02:00 -18.78814 -18.78051 -18.74828 -18.74084 -14.05147 -14.03957 -10.02125 -10.01479 -9.97380 -9.96866 -9.96672 -9.96477 -9.95647 -9.92280 -9.91390 -9.91113 -9.90963 -9.90928 -9.90852 -9.90512 -9.89967 -9.89743 -9.89426 -0.96875 -0.96228 -0.95557 -0.94757 -0.87739 -0.85233 -0.78137 -0.74592 -0.72780 -0.71034 -0.68838 -0.67875 -0.65923 -0.63124 -0.61617 -0.60916 -0.58846 -0.57981 -0.55310 -0.52619 -0.50651 -0.49920 -0.48432 -0.48212 -0.47351 -0.46929 -0.44673 -0.43619 -0.43415 -0.42539 -0.40963 -0.40471 -0.39832 -0.39276 -0.39018 -0.38634 -0.38156 -0.37766 -0.37614 -0.36481 -0.36266 -0.35056 -0.34590 -0.34418 -0.33566 -0.33404 -0.32508 -0.32086 -0.31775 -0.30876 -0.30243 -0.29611 -0.27778 -0.27372 -0.25139 -0.23609 -0.23150 -0.22784 -0.21920 -0.21711 -0.21066 -0.19134 -0.04740 -0.04245 -0.03526 -0.02803 -0.02510 0.01598 0.04640 0.06255 0.06747 0.07888 0.08854 0.08962 0.09292 0.09795 0.10174 0.10681 0.10769 0.11551 0.11834 0.12154 0.12444 0.13164 0.13628 0.13669 0.14407 0.14824 0.14971 0.15682 0.16137 0.16654 0.17139 0.17670 0.17896 0.18413 0.18684 0.19131 0.19481 0.20326 0.20542 0.21444 0.22046 0.22232 0.22841 0.23256 0.24985 0.26112 0.26431 0.26757 0.27192 0.28162 0.29177 0.29572 0.29721 0.30102 0.30942 0.31516 0.31872 0.32527 0.32667 0.33092 0.33564 0.34021 0.34493 0.34710 0.35910 0.36147 0.36583 0.36706 0.37131 0.38088 0.38167 0.38802 0.39640 0.39864 0.40432 0.40621 0.41018 0.41772 0.42065 0.43351 0.44380 0.44842 0.45346 0.45977 0.46149 0.47371 0.48211 0.49217 0.49337 0.50245 0.50476 0.52416 0.52844 0.54717 0.56311 0.57149 0.60206 0.61366 0.62065 0.62435 0.64274 0.65109 0.65742 0.67061 0.68366 0.70205 0.71260 0.72196 0.73916 0.75219 0.76334 0.78112 0.80075 0.80893 0.81919 0.82358 0.84203 0.85619 0.85828 0.86100 0.86664 0.88075 0.88234 0.89474 0.89949 0.92613 0.94308 0.95313 0.95879 0.97295 0.97951 0.98500 1.00352 1.00805 1.01465 1.03578 1.04354 1.04813 1.05116 1.06538 1.06984 1.09079 1.10832 1.11129 1.11893 1.13457 1.15521 1.15676 1.17013 1.18288 1.18703 1.25776 1.28377 1.28781 1.31291 1.32148 1.35511 1.36824 1.40244 1.41435 1.49087 1.53636 1.60416 1.71478 1.73027 1.80983 22.29565 22.38276 22.39204 22.44564 22.53141 22.54282 22.57038 22.57493 22.58901 22.59670 22.60023 22.63549 22.64281 22.68816 22.71398 22.73350 22.78435 31.43475 31.50809 41.45337 41.55417 41.56647 41.57349 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 41 42 43 44 45 O O O O N N 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 H H H H H H H H -0.253659 -0.266448 -0.425856 -0.259508 -0.337391 -0.352462 -0.167525 -0.601598 -0.200189 0.110461 0.150618 0.481312 -0.336505 -0.377383 -0.427451 -0.375329 -0.355869 0.338542 -0.366556 -0.326059 0.400210 -0.779829 -0.788721 0.267254 0.250453 0.242789 0.252159 0.345516 0.327002 0.202760 0.268059 0.240272 0.249805 0.250950 0.251835 0.353619 0.213792 0.214116 0.233234 0.218223 0.223098 0.233734 0.225309 0.227795 0.225423 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 O O O O N N C C C C C C C C C C C C C C C C C -0.253659 -0.266448 -0.072237 -0.259508 0.008125 -0.025460 0.099729 -0.108357 0.051970 0.110461 0.150618 0.481312 0.134313 -0.137111 -0.177647 -0.124379 -0.104034 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73.9657 89.3351 107.1711 115.5531 123.1134 150.8182 170.4000 173.1197 206.0446 217.0399 271.4232 281.9877 305.3312 315.5258 344.9679 380.3967 386.1642 393.4187 413.5381 418.6888 432.4431 439.4045 458.1072 464.9730 501.6707 504.7803 541.2373 572.9341 600.7484 609.6350 632.9487 644.6911 701.7671 708.6503 726.7172 749.6159 753.8535 785.0794 806.7164 816.1035 824.3545 831.8953 868.8555 869.1109 915.3162 927.5319 934.8225 947.3622 947.9817 966.2966 978.6135 984.8643 992.9826 1002.0652 1009.8889 1020.1070 1044.6286 1059.8746 1083.5508 1110.8892 1124.6007 1140.4572 1168.7583 1178.6309 1189.6810 1194.3790 1215.5663 1222.3178 1240.8498 1244.6558 1251.4267 1283.1674 1302.4645 1307.0800 1319.4406 1333.2244 1334.8970 1350.8065 1370.6090 1373.6789 1385.6642 1389.5462 1401.1813 1404.1804 1418.0109 1419.9786 1441.7549 1454.1758 1459.7540 1465.0954 1471.6228 1472.3832 1475.4128 1482.2351 1500.1086 1578.9928 1621.7878 1627.5979 1637.1634 1699.7303 2949.9610 2964.1787 2967.9513 2970.7195 3000.3064 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