Gaussian 09 GINC-KIMIK2023 CBGUSER 000175081 EM64L-G09RevD.01 22-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.2295999999998 0 1 AuxInfo=1/0/N:25,17,24,23,22,20,21,18,19,10,13,16,9,7,15,5,6,11,12,8,14,4,3,2,1/E:(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:44OOO1NC3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C2CC2HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s1s6;s6;s5;s9;s2s8;s10s12;s1s3s11;s11;s4;s4;s15;s15;s18;s19;s20s21;s16;s2;s23;s7;s7;s9;s10;s13;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19452.inp" -scrdir="/scratch/" chk=000175081.chk nprocshared=4 mem=7500MB #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 000175081 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 16 16 16 14 12 12 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 8 14 12 24 14 7 16 17 6 7 10 8 9 26 27 12 11 28 13 29 14 15 13 30 18 19 23 31 32 33 34 35 20 36 21 37 22 38 22 39 40 25 41 42 43 44 1.407 1.3924 1.3599 1.4273 1.2268 1.4625 1.4624 1.4625 1.397 1.4954 1.3979 1.3895 1.4538 1.1013 1.094 1.3934 1.3419 1.0834 1.3965 1.0871 1.4887 1.4747 1.3931 1.0846 1.3947 1.3946 1.4662 1.0969 1.0977 1.0942 1.0974 1.096 1.3949 1.0873 1.3949 1.0873 1.3947 1.0861 1.3949 1.0861 1.086 1.2005 1.0954 1.0953 1.0949 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 7 7 16 6 6 7 5 5 8 4 4 4 5 5 26 1 1 6 6 6 11 5 5 13 9 9 14 2 2 8 10 10 12 1 1 3 11 11 18 4 4 4 23 23 31 4 4 4 33 33 34 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 2 2 2 41 41 42 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 24 24 24 14 24 16 17 17 7 10 10 8 9 9 5 26 27 26 27 27 6 12 12 11 28 28 13 29 29 14 15 15 8 13 13 12 30 30 3 11 11 18 19 19 23 31 32 31 32 32 33 34 35 34 35 35 20 36 36 21 37 37 22 38 38 22 39 39 21 40 40 41 42 43 42 43 43 122.06 117.1177 110.459 110.4547 110.4584 122.2197 120.0255 117.7548 118.8731 122.2648 118.8619 112.2443 109.8683 113.8243 108.6605 108.7119 103.0466 120.4509 117.7606 121.7884 121.0316 119.8252 119.1305 120.2885 121.1285 118.5754 120.6449 119.0062 120.3437 121.1687 119.8203 119.011 120.0135 116.047 123.9391 120.9835 116.9453 122.0701 119.9778 119.9869 120.0352 110.9352 109.6383 111.1387 108.3352 109.5871 107.0898 112.2133 109.9285 112.8573 104.3872 109.9225 107.0673 119.9828 120.8727 119.1445 119.9809 120.8772 119.1419 119.9963 120.009 119.9948 119.9984 120.0123 119.9893 120.0065 119.9982 119.9954 111.5593 111.5619 107.1395 112.3212 106.945 106.9527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A75 A76 A77 A78 16 23 16 23 23 25 23 25 25 44 25 44 1 1 1 1 -1 -1 -2 -2 180.2717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8766 179.9927 179.9952 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 14 14 8 8 24 24 12 12 12 16 16 16 17 17 17 7 7 7 17 17 17 7 7 7 16 16 16 7 7 10 10 6 6 6 10 10 10 6 6 7 7 5 5 9 9 5 5 8 8 1 1 6 6 6 6 28 28 5 5 29 29 9 9 15 15 9 9 14 14 2 2 8 8 11 11 19 19 11 11 18 18 15 15 36 36 15 15 37 37 18 18 38 38 19 19 39 39 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 14 14 12 12 24 24 24 7 7 7 7 7 7 16 16 16 16 16 16 17 17 17 17 17 17 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 12 3 11 8 13 41 42 43 5 26 27 5 26 27 23 31 32 23 31 32 33 34 35 33 34 35 8 9 8 9 4 26 27 4 26 27 13 29 13 29 1 12 1 12 11 28 11 28 2 13 2 13 14 15 14 15 12 30 12 30 1 3 1 3 18 19 18 19 10 30 10 30 20 36 20 36 21 37 21 37 22 38 22 38 22 39 22 39 21 40 21 40 20 40 20 40 0.4602 -179.4618 178.8137 -0.807 179.9954 0.021 63.2027 -63.326 179.933 -177.5003 61.478 -53.4801 59.9989 -61.0228 -175.9809 57.5063 177.1184 -64.685 -179.9951 -60.3829 57.8136 -71.5799 172.7275 53.2801 165.919 50.2263 -69.2211 -179.9814 -0.1511 0.0332 179.8635 90.014 -148.2718 -36.8055 -90.0002 31.7139 143.1802 -0.0258 178.9505 179.9882 -1.0355 -179.9341 -0.0153 0.2297 -179.8514 179.6317 -1.6804 -0.538 178.1499 -0.0642 179.9105 -179.9851 -0.0104 0.1704 179.3431 -178.5265 0.6463 -0.0003 179.7929 -179.0024 0.7908 0.4903 -179.1259 -178.6714 1.7124 90.001 -90.0343 -90.8237 89.141 179.9932 0.2171 0.0182 -179.7579 179.972 0.0195 0.0073 -179.9451 -179.9627 -0.0158 0.002 179.9488 -0.0144 -179.9931 179.9389 -0.0398 -0.0042 179.9875 -179.952 0.0397 0.0121 -179.9951 179.9909 -0.0163 -0.0028 -179.9956 -179.9945 0.0127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 264 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 15127 LenP2D= 47073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.85D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00482 0.00659 0.00826 0.00850 0.00917 0.01297 0.01329 0.01600 0.01643 0.01757 0.01900 0.01928 0.02049 0.02091 0.02127 0.02135 0.02152 0.02155 0.02156 0.02156 0.02158 0.02160 0.02164 0.02167 0.02169 0.02185 0.02213 0.02220 0.02332 0.02489 0.02904 0.03411 0.05070 0.05549 0.06538 0.07024 0.07135 0.07473 0.07778 0.08016 0.08218 0.09880 0.10175 0.10737 0.12642 0.13812 0.15061 0.15615 0.15856 0.15935 0.15997 0.15999 0.16000 0.16001 0.16001 0.16007 0.16023 0.16052 0.16059 0.16094 0.16195 0.17284 0.18281 0.19232 0.21894 0.22006 0.22385 0.22774 0.23224 0.23573 0.24147 0.24203 0.24558 0.24891 0.24985 0.25038 0.25738 0.26249 0.29145 0.29275 0.32372 0.32906 0.33638 0.33854 0.34013 0.34035 0.34103 0.34190 0.34202 0.34242 0.34352 0.34435 0.34567 0.35106 0.35140 0.35205 0.35267 0.35276 0.35291 0.35652 0.35736 0.36326 0.36549 0.37327 0.37643 0.37933 0.38581 0.39650 0.40501 0.41459 0.42206 0.43089 0.44244 0.44647 0.45995 0.46074 0.46379 0.46440 0.46526 0.47129 0.47317 0.48711 0.56452 0.57800 0.89600 1.05196 RFO step: Lambda=-7.35514882D-07. 1 2 3 0.00242803 0.00000230 0.00000000 0.00000142 0.00000020 0.00000020 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 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 2.62795 2.74386 2.63125 2.77060 2.35631 2.81844 2.81345 2.79418 2.71584 2.87266 2.65203 2.68318 2.73010 2.11472 2.09221 2.69774 2.62556 2.06414 2.68402 2.07146 2.79638 2.81698 2.66545 2.06651 2.69161 2.69537 2.79056 2.09184 2.11842 2.08305 2.08668 2.11515 2.66720 2.06374 2.66271 2.07066 2.67051 2.07071 2.67414 2.07092 2.07075 2.32989 2.09270 2.09264 2.07707 2.03182 2.14630 2.04562 1.95802 1.97232 1.94606 2.11496 2.06360 2.10446 2.08560 2.15284 2.04466 1.97149 1.93988 1.86374 1.89719 1.92486 1.86365 2.11146 2.04692 2.12475 2.15818 2.04270 2.08229 2.13111 2.07893 2.07314 2.07909 2.11414 2.08996 2.02888 2.19329 2.06102 2.10027 2.08250 2.10041 2.01400 2.02650 2.24268 2.13339 2.08874 2.06077 1.96530 1.87912 1.95872 1.89799 1.89911 1.85969 1.90849 1.91490 1.97446 1.88748 1.88455 1.89184 2.10605 2.08559 2.09150 2.11305 2.09441 2.07544 2.10597 2.08254 2.09467 2.09928 2.08666 2.09717 2.08112 2.10152 2.10049 1.94148 1.94183 1.82898 1.91608 1.91685 1.91695 3.14904 3.13316 3.13147 3.13665 -0.00192 -3.13341 -3.13997 -0.00015 -3.13804 0.00408 1.07156 -1.07069 -3.14131 -2.92899 1.21628 -0.81009 1.13592 -1.00201 -3.02837 1.13666 -3.05450 -1.01343 -2.91424 -0.82221 1.21885 -0.96499 -3.03240 1.13598 3.09362 1.02621 -1.08860 3.12725 -0.00043 0.00498 -3.12270 1.11258 -3.00901 -0.97139 -2.04879 0.11281 2.15043 -0.00311 3.13998 -3.12550 0.01759 -3.13543 -0.00440 -0.00690 3.12414 -3.13600 0.00009 0.01920 -3.12789 -0.00797 3.13313 -3.13938 0.00172 -0.02158 3.11957 3.12562 -0.01641 0.00049 -3.14011 3.14058 -0.00001 0.01147 -3.13217 -3.12969 0.00986 2.66410 -0.45170 -0.47793 2.68944 3.14132 -0.00128 0.00027 3.14085 -3.09934 0.05311 0.01686 -3.11388 3.10118 -0.06660 -0.01569 3.09972 -0.00676 3.13897 3.12394 -0.01352 0.00431 3.13218 -3.11137 0.01649 -0.00500 -3.13567 3.13243 0.00176 0.00621 3.13689 -3.12157 0.00910 -0.00004 0.00036 0.00004 0.00000 -0.00019 -0.00005 -0.00001 -0.00001 0.00001 -0.00006 -0.00001 0.00005 0.00003 0.00001 0.00001 0.00004 0.00004 -0.00002 -0.00004 0.00000 -0.00010 0.00010 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00006 -0.00003 0.00000 0.00003 0.00005 0.00001 -0.00006 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00006 -0.00004 -0.00002 0.00001 0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00006 0.00013 -0.00019 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00005 -0.00013 0.00012 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00004 -0.00002 0.00002 0.00000 -0.00001 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0.00035 0.00036 0.00029 0.00048 0.00049 -0.00071 -0.00069 -0.00055 -0.00068 -0.00066 -0.00053 0.00017 0.00017 -0.00028 -0.00028 0.00088 0.00058 0.00042 0.00134 0.00105 0.00088 0.00014 -0.00003 -0.00032 -0.00049 0.00023 0.00036 0.00023 0.00036 -0.00034 0.00038 -0.00033 0.00038 -0.00013 -0.00015 -0.00026 -0.00027 -0.00020 0.00017 -0.00093 -0.00056 -0.00005 0.00008 0.00011 0.00025 0.00079 0.00060 0.00043 0.00023 0.00097 0.00019 0.00134 0.00056 0.00010 -0.00003 0.00012 -0.00002 -0.00028 -0.00034 0.00049 0.00043 0.00035 0.00007 -0.00039 -0.00067 -0.00027 -0.00038 -0.00020 -0.00031 0.00006 -0.00043 0.00034 -0.00014 -0.00008 0.00051 0.00003 0.00062 0.00018 -0.00040 0.00066 0.00008 -0.00049 0.00195 0.00015 0.00028 -0.00039 0.00001 -0.00021 -0.00009 0.00009 -0.00013 -0.00012 0.00018 -0.00008 0.00002 0.00001 0.00025 0.00006 -0.00001 0.00007 0.00000 -0.00062 0.00011 -0.00019 -0.00001 -0.00018 -0.00002 0.00010 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00004 -0.00005 -0.00005 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00024 -0.00003 -0.00033 0.00026 0.00039 0.00009 -0.00001 -0.00007 0.00014 0.00001 -0.00014 0.00021 -0.00029 0.00003 0.00000 0.00012 -0.00007 0.00032 -0.00002 -0.00029 0.00007 0.00035 -0.00042 -0.00001 0.00021 -0.00019 0.00040 0.00032 -0.00072 -0.00023 0.00009 0.00014 0.00005 -0.00020 0.00016 -0.00032 -0.00041 0.00073 -0.00040 0.00034 0.00007 -0.00014 0.00024 0.00008 0.00003 -0.00022 0.00002 0.00007 -0.00006 0.00016 -0.00003 -0.00001 -0.00013 0.00006 0.00013 -0.00019 -0.00010 -0.00008 0.00018 -0.00011 -0.00009 0.00019 0.00000 0.00006 -0.00006 0.00007 0.00007 -0.00015 -0.00007 -0.00011 -0.00005 0.00014 0.00006 0.00003 -0.00005 -0.00002 0.00032 0.00012 0.00005 -0.00001 -0.00089 -0.00100 0.00043 0.00053 -0.00042 -0.00048 -0.00042 -0.00111 -0.00104 -0.00082 -0.00159 -0.00152 -0.00130 0.00060 0.00071 0.00093 0.00100 0.00112 0.00134 -0.00153 -0.00150 -0.00140 -0.00163 -0.00159 -0.00149 -0.00005 -0.00044 -0.00035 -0.00075 0.00228 0.00204 0.00202 0.00259 0.00236 0.00234 0.00006 -0.00009 -0.00025 -0.00040 0.00041 0.00047 0.00078 0.00084 -0.00024 -0.00004 -0.00062 -0.00043 -0.00011 -0.00020 -0.00017 -0.00026 -0.00035 -0.00013 -0.00056 -0.00033 0.00014 0.00017 0.00029 0.00031 0.00113 0.00099 0.00091 0.00078 0.00116 0.00055 0.00138 0.00078 -0.00015 -0.00017 -0.00004 -0.00006 -0.00026 -0.00038 0.00034 0.00022 0.00030 0.00034 -0.00027 -0.00023 -0.00020 -0.00020 -0.00008 -0.00007 0.00006 -0.00027 0.00003 -0.00031 -0.00001 0.00036 -0.00002 0.00035 0.00008 -0.00028 0.00042 0.00005 2.62745 2.74582 2.63140 2.77088 2.35592 2.81845 2.81324 2.79409 2.71593 2.87253 2.65191 2.68336 2.73002 2.11473 2.09223 2.69798 2.62563 2.06413 2.68409 2.07146 2.79576 2.81709 2.66527 2.06650 2.69143 2.69535 2.79066 2.09184 2.11845 2.08305 2.08666 2.11515 2.66720 2.06377 2.66275 2.07061 2.67046 2.07070 2.67412 2.07092 2.07073 2.32986 2.09266 2.09261 2.07706 2.03180 2.14606 2.04559 1.95769 1.97258 1.94645 2.11505 2.06359 2.10438 2.08574 2.15286 2.04452 1.97170 1.93959 1.86377 1.89719 1.92498 1.86357 2.11178 2.04690 2.12446 2.15825 2.04305 2.08187 2.13109 2.07914 2.07295 2.07949 2.11446 2.08923 2.02865 2.19338 2.06115 2.10032 2.08230 2.10056 2.01368 2.02609 2.24342 2.13299 2.08908 2.06085 1.96516 1.87936 1.95879 1.89802 1.89889 1.85971 1.90856 1.91484 1.97463 1.88745 1.88454 1.89171 2.10611 2.08572 2.09131 2.11295 2.09433 2.07562 2.10587 2.08245 2.09486 2.09928 2.08672 2.09710 2.08119 2.10159 2.10034 1.94141 1.94172 1.82892 1.91622 1.91690 1.91698 3.14899 3.13314 3.13179 3.13677 -0.00187 -3.13342 -3.14086 -0.00115 -3.13762 0.00461 1.07113 -1.07116 3.14145 -2.93010 1.21523 -0.81090 1.13433 -1.00353 -3.02966 1.13725 -3.05379 -1.01250 -2.91324 -0.82110 1.22019 -0.96652 -3.03390 1.13458 3.09199 1.02461 -1.09009 3.12720 -0.00087 0.00462 -3.12345 1.11485 -3.00697 -0.96937 -2.04620 0.11516 2.15277 -0.00306 3.13990 -3.12575 0.01720 -3.13503 -0.00393 -0.00612 3.12497 -3.13624 0.00005 0.01857 -3.12832 -0.00808 3.13293 -3.13955 0.00146 -0.02194 3.11943 3.12507 -0.01674 0.00063 -3.13994 3.14087 0.00030 0.01259 -3.13117 -3.12879 0.01064 2.66526 -0.45115 -0.47655 2.69022 3.14118 -0.00145 0.00023 3.14079 -3.09960 0.05272 0.01720 -3.11366 3.10149 -0.06625 -0.01596 3.09948 -0.00696 3.13877 3.12386 -0.01360 0.00438 3.13191 -3.11134 0.01619 -0.00501 -3.13531 3.13241 0.00211 0.00629 3.13660 -3.12115 0.00915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000359 0.000039 0.009826 0.002428 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.019726e-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 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 8 14 12 24 14 7 16 17 6 7 10 8 9 26 27 12 11 28 13 29 14 15 13 30 18 19 23 31 32 33 34 35 20 36 21 37 22 38 22 39 40 25 41 42 43 44 1.3906 1.452 1.3924 1.4661 1.2469 1.4915 1.4888 1.4786 1.4372 1.5201 1.4034 1.4199 1.4447 1.1191 1.1072 1.4276 1.3894 1.0923 1.4203 1.0962 1.4798 1.4907 1.4105 1.0935 1.4243 1.4263 1.4767 1.107 1.121 1.1023 1.1042 1.1193 1.4114 1.0921 1.409 1.0957 1.4132 1.0958 1.4151 1.0959 1.0958 1.2329 1.1074 1.1074 1.0991 1.0752 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 12 7 7 16 6 6 7 5 5 8 4 4 4 5 5 26 1 1 6 6 6 11 5 5 13 9 9 14 2 2 8 10 10 12 1 1 3 11 11 18 4 4 4 23 23 31 4 4 4 33 33 34 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 2 2 2 41 41 42 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 24 24 24 14 24 16 17 17 7 10 10 8 9 9 5 26 27 26 27 27 6 12 12 11 28 28 13 29 29 14 15 15 8 13 13 12 30 30 3 11 11 18 19 19 23 31 32 31 32 32 33 34 35 34 35 35 20 36 36 21 37 37 22 38 38 22 39 39 21 40 40 41 42 43 42 43 43 122.974 117.2054 112.1864 113.0058 111.501 121.1784 118.2359 120.5764 119.4962 123.3489 117.1504 112.9581 111.1468 106.7845 108.7011 110.2866 106.7792 120.9779 117.28 121.7395 123.6546 117.0383 119.3065 122.1035 119.114 118.7824 119.123 121.1314 119.7456 116.2461 125.6663 118.0875 120.3369 119.3187 120.3444 115.3937 116.11 128.4962 122.2343 119.6762 118.0736 112.6032 107.6658 112.2263 108.7468 108.811 106.5522 109.3487 109.7158 113.1284 108.1446 107.9769 108.3946 120.6675 119.4956 119.8339 121.0686 120.001 118.9137 120.6634 119.3206 120.0156 120.2799 119.5566 120.1588 119.2394 120.4081 120.3495 111.2388 111.2586 104.7926 109.7835 109.8272 109.833 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A75 A76 A77 16 23 16 23 25 23 25 44 25 1 1 1 -1 -1 -2 180.4267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5171 179.4199 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 14 14 8 8 24 24 12 12 12 16 16 16 17 17 17 7 7 7 17 17 17 7 7 7 16 16 16 7 7 10 10 6 6 6 10 10 10 6 6 7 7 5 5 9 9 5 5 8 8 1 1 6 6 6 6 28 28 5 5 29 29 9 9 15 15 9 9 14 14 2 2 8 8 11 11 19 19 11 11 18 18 15 15 36 36 15 15 37 37 18 18 38 38 19 19 39 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 14 14 12 12 24 24 24 7 7 7 7 7 7 16 16 16 16 16 16 17 17 17 17 17 17 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 12 3 11 8 13 41 42 43 5 26 27 5 26 27 23 31 32 23 31 32 33 34 35 33 34 35 8 9 8 9 4 26 27 4 26 27 13 29 13 29 1 12 1 12 11 28 11 28 2 13 2 13 14 15 14 15 12 30 12 30 1 3 1 3 18 19 18 19 10 30 10 30 20 36 20 36 21 37 21 37 22 38 22 38 22 39 22 39 21 40 21 40 20 40 20 -0.1099 -179.5311 -179.9071 -0.0083 -179.7967 0.2338 61.3956 -61.3459 180.0163 -167.8185 69.6875 -46.4145 65.0833 -57.4107 -173.5128 65.1256 -175.01 -58.0655 -166.9737 -47.1093 69.8352 -55.2897 -173.7436 65.0868 177.2511 58.7973 -62.3723 179.1782 -0.0249 0.2853 -178.9177 63.746 -172.4037 -55.6565 -117.387 6.4633 123.2106 -0.1784 179.9079 -179.0781 1.0081 -179.6471 -0.252 -0.3953 178.9999 -179.6797 0.0053 1.0999 -179.2151 -0.4567 179.5152 -179.8732 0.0987 -1.2367 178.738 179.0851 -0.9402 0.0278 -179.9148 179.9419 -0.0008 0.6569 -179.46 -179.3181 0.565 152.6419 -25.8807 -27.3836 154.0938 179.9846 -0.0733 0.0156 179.9577 -177.5793 3.0428 0.9659 -178.4119 177.6846 -3.8156 -0.8991 177.6007 -0.3873 179.8495 178.9885 -0.7748 0.2472 179.4607 -178.2686 0.945 -0.2866 -179.6606 179.475 0.101 0.3559 179.7303 -178.8528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2295999999998 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0.94132 0.87994 1.04037 1.12595 1.30454 0.16484 0.29907 0.45933 1.13250 0.85915 0.97711 0.84617 1.21181 1.16196 1.01562 0.34483 0.26750 0.35634 1.15940 0.83082 0.83806 0.73584 1.03085 0.97115 1.01726 0.15452 0.14450 0.15203 1.17427 0.81379 0.75154 0.37505 0.92655 0.90800 0.79474 -0.14948 -0.20848 0.20128 1.17421 0.81373 0.75143 0.41704 0.92993 0.92455 0.81312 -0.10303 -0.15797 0.21672 1.17420 0.81403 0.72376 0.72124 0.96650 0.88342 0.83919 0.28266 0.10822 0.09692 1.17427 0.81369 0.76356 0.33860 0.88405 0.84051 0.86781 -0.01074 0.08856 0.19780 1.17436 0.81372 0.75664 0.56499 0.91981 0.97277 0.73744 0.03788 0.15844 0.21070 1.17434 0.81392 0.74973 0.55122 0.93350 0.93184 0.77125 0.07788 0.20537 0.24450 1.17429 0.81375 0.74932 0.47774 0.93529 0.90484 0.78915 -0.09791 -0.04781 0.26005 1.17429 0.81384 0.77239 0.27089 0.93905 0.81554 0.84299 -0.06439 0.01609 0.18752 1.17425 0.81401 0.74512 0.54564 0.94473 0.91869 0.80281 0.15004 0.04977 0.28216 1.17450 0.81382 0.79644 0.23394 0.79226 0.92375 0.77361 0.14897 0.13643 0.16262 1.17429 0.81378 0.75279 0.44169 0.90316 0.79566 0.93258 -0.13178 0.19946 -0.18776 1.17424 0.81417 0.73815 0.63381 0.88260 0.85265 0.95212 0.09764 0.09420 0.21519 1.17422 0.81429 0.73394 0.68891 0.83037 0.96151 0.91583 0.10880 0.24677 0.18804 1.17436 0.81396 0.75415 0.53035 0.92607 0.77080 0.93464 0.06352 0.23452 0.18649 1.17436 0.81395 0.75438 0.53229 0.92888 0.76966 0.93248 0.07755 0.22855 0.16952 1.17438 0.81411 0.75594 0.50758 0.92587 0.76310 0.93647 0.02933 0.23286 0.09292 1.17438 0.81411 0.75627 0.50759 0.92416 0.76328 0.93758 0.01132 0.23743 0.10442 1.17438 0.81413 0.75570 0.51942 0.94299 0.76460 0.91702 0.14680 0.23473 -0.02583 1.17454 0.81383 0.76105 0.24459 0.92536 0.80402 0.82928 -0.05174 0.16661 0.11241 1.17427 0.81429 0.74918 0.68059 0.70557 0.98905 0.97402 0.05283 0.24075 0.17834 1.17449 0.81402 0.73612 0.56430 0.95133 0.78374 0.85070 0.16636 0.23681 0.22530 0.52008 0.26245 0.51922 0.22619 0.51691 0.19335 0.52107 0.22941 0.51844 0.22469 0.51321 0.23331 0.51504 0.27350 0.51523 0.21594 0.51665 0.25492 0.51814 0.29132 0.51927 0.23430 0.51883 0.23379 0.52064 0.24701 0.52047 0.24680 0.52066 0.24612 0.51656 0.26041 0.51641 0.26039 0.51534 0.22511 0.50339 0.21516 4.4835 -5.7134 0.8380 7.3107 -107.9709 -159.3418 -139.6629 7.1669 -3.2080 3.7541 27.6877 -23.6833 -4.0044 7.1669 -3.2080 3.7541 53.4914 -75.4999 -4.7129 71.8504 31.9645 8.1836 -31.6478 10.6565 0.8487 4.5551 -6126.6078 -5137.3753 -566.2924 388.3430 -1.9858 74.0610 88.4733 5.4084 7.5209 -1914.6493 -1251.5850 -895.5686 -7.6563 -52.5926 -9.3584 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 0 314.2295999999998 AuxInfo=1/0/N:25,17,24,23,22,20,21,18,19,10,13,16,9,7,15,5,6,11,12,8,14,4,3,2,1/E:(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:44OOO1NC3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C2CC2HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s1s6;s6;s5;s9;s2s8;s10s12;s1s3s11;s11;s4;s4;s15;s15;s18;s19;s20s21;s16;s2;s23;s7;s7;s9;s10;s13;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.680776 0.000000 2.283827 4.729539 0.000000 5.459160 6.522975 6.711552 0.000000 3.748763 4.267873 5.585843 2.510777 0.000000 2.445933 3.717449 4.150971 3.162791 1.437159 0.000000 5.022166 5.787850 6.557299 1.491456 1.520149 2.576496 0.000000 1.390649 2.394752 3.575671 4.482056 2.467978 1.419878 3.870204 0.000000 2.796482 4.834728 3.659476 3.189871 2.536810 1.444705 3.019809 2.444456 0.000000 4.190521 3.767991 6.317402 3.577867 1.403394 2.437897 2.539843 2.800214 3.788355 0.000000 2.487819 5.033088 2.457969 4.456017 3.818903 2.498470 4.408556 2.864702 1.389388 4.935972 0.000000 2.406603 1.392397 4.687057 5.181551 2.878716 2.487302 4.398628 1.427580 3.775864 2.455716 4.291388 0.000000 3.687797 2.493696 5.961020 4.795862 2.470926 2.838849 3.860442 2.433840 4.281298 1.420321 5.138798 1.410498 0.000000 1.451991 4.127652 1.246907 5.523215 4.348564 2.911730 5.315807 2.498024 2.474146 5.144760 1.479783 3.771349 4.930363 0.000000 3.862671 6.484484 3.012430 5.109565 5.044325 3.861128 5.307500 4.355308 2.508802 6.277322 1.490681 5.782004 6.598073 2.569199 0.000000 6.739599 7.956359 7.752282 1.488815 3.825797 4.458223 2.473465 5.841417 4.190718 4.881995 5.358426 6.602949 6.180020 6.610505 5.679049 0.000000 5.893833 6.570583 7.304765 1.478617 3.048633 3.800438 2.476795 4.863043 4.123792 3.681157 5.299254 5.303202 4.783530 6.149724 6.059828 2.452871 0.000000 4.471719 7.140045 2.923072 6.520175 6.285006 5.019669 6.632499 5.262055 3.771533 7.447082 2.552617 6.649412 7.616282 3.043204 1.424336 7.042395 7.479005 0.000000 4.978534 7.478064 4.365233 4.665268 5.300516 4.390654 5.180995 5.203721 2.965863 6.646266 2.522279 6.608050 7.214319 3.826467 1.426326 4.918683 5.651553 2.444437 0.000000 5.876811 8.549128 4.223451 7.360247 7.458944 6.276653 7.612992 6.634219 4.935609 8.692208 3.842183 8.035392 8.956469 4.441321 2.464062 7.651615 8.361361 1.411419 2.815903 0.000000 6.270221 8.832055 5.322977 5.785343 6.652176 5.787051 6.391223 6.587886 4.353235 8.017664 3.823440 8.000642 8.617232 5.010072 2.468630 5.762398 6.779444 2.824289 1.409043 2.439912 0.000000 6.657977 9.315711 5.274729 7.057100 7.627082 6.609465 7.519309 7.212394 5.180515 8.952885 4.348509 8.639581 9.409489 5.267763 2.858648 7.105566 8.068669 2.454306 2.449216 1.413175 1.415092 0.000000 6.797154 8.338799 7.509414 2.467227 4.299695 4.656337 3.007345 6.069522 4.042509 5.524786 5.051457 7.015142 6.766121 6.438223 5.100564 1.476699 3.762555 6.339745 4.257647 6.799586 4.922456 6.193540 0.000000 4.146847 1.466139 6.146711 7.468883 5.167193 4.926489 6.654388 3.733160 6.167787 4.309049 6.474474 2.440278 2.889428 5.592516 7.937274 8.909878 7.352307 8.602397 8.894017 10.012320 10.262460 10.775658 9.412186 0.000000 7.093371 8.846562 7.532104 3.562008 5.014383 5.160191 3.860064 6.524858 4.327982 6.291342 5.123884 7.576045 7.457612 6.558029 4.917518 2.709569 4.930993 5.976577 4.049512 6.269080 4.476884 5.616390 1.232923 9.991423 0.000000 5.882648 6.243611 7.570360 2.163556 2.157318 3.478390 1.119061 4.622264 4.107931 2.600211 5.496411 4.862616 4.018404 6.324071 6.419970 2.833647 2.743619 7.731838 6.269119 8.706155 7.440385 8.588145 3.547310 6.903678 4.450751 0.000000 5.200400 6.246053 6.505441 2.098550 2.168803 2.856866 1.107152 4.196395 2.939088 3.281192 4.256231 4.892413 4.507537 5.299988 4.981877 2.577224 3.398578 6.226231 4.831315 7.124415 5.947504 7.013777 2.526234 7.198166 3.094989 1.787015 0.000000 3.888255 5.810939 4.583123 2.573824 2.740772 2.171404 2.622214 3.421228 1.092295 4.130272 2.146905 4.649883 4.913201 3.468802 2.714139 3.287493 3.763114 4.061297 2.646935 5.000074 3.942446 4.963189 2.977135 7.082271 3.259953 3.729760 2.349959 0.000000 5.286442 4.658506 7.404667 3.785382 2.160572 3.433986 2.732734 3.896292 4.688495 1.096168 5.919461 3.438391 2.172131 6.220571 7.197094 4.922745 3.735719 8.409956 7.436148 9.609386 8.770991 9.779795 5.701303 4.952688 6.548768 2.322064 3.530491 4.851617 0.000000 4.579674 2.781138 6.862719 5.669496 3.447918 3.932122 4.715498 3.434783 5.374829 2.175832 6.208591 2.178033 1.093548 5.903550 7.676857 7.022667 5.501180 8.664949 8.305283 10.018754 9.709105 10.496881 7.690623 2.581373 8.418736 4.670026 5.398768 5.989162 2.483594 0.000000 7.248896 8.554079 8.106660 2.107644 4.611591 5.115131 3.409436 6.443989 4.737631 5.649257 5.765912 7.243714 6.883966 7.028446 5.937854 1.106953 2.575091 7.296754 5.006812 7.796563 5.716372 7.116244 2.111086 9.526898 3.234754 3.782369 3.621844 3.855017 5.709153 7.721740 0.000000 7.509759 8.455753 8.692426 2.176212 4.226893 5.124202 2.756610 6.484653 5.066000 5.061476 6.313858 7.073356 6.444478 7.513900 6.713347 1.121019 2.830415 8.064185 5.994962 8.685449 6.812617 8.141046 2.122471 9.278804 3.250259 2.659064 2.894106 4.208257 4.859405 7.171428 1.785798 0.000000 5.173276 5.626747 6.746396 2.116930 2.659252 3.303133 2.688735 4.124588 3.893766 3.076819 4.998499 4.429019 3.961573 5.611324 5.956638 3.404156 1.102303 7.336857 5.785863 8.347006 7.025093 8.223204 4.564886 6.370158 5.651828 3.027013 3.713250 3.834983 3.292029 4.660321 3.594972 3.826576 0.000000 6.397907 7.276731 7.561926 2.123024 3.996412 4.504783 3.424443 5.530744 4.579319 4.702603 5.588065 6.081140 5.704034 6.488917 6.153256 2.692973 1.104223 7.560037 5.572277 8.323354 6.574417 7.904880 3.984615 8.111492 5.138848 3.777964 4.212203 4.160862 4.813866 6.432666 2.338068 3.206347 1.786753 0.000000 6.749842 7.110504 8.306661 2.176986 3.548611 4.575872 2.830105 5.602585 5.056782 3.880964 6.303947 5.832773 5.064229 7.125339 7.099267 2.779741 1.119292 8.518418 6.676483 9.399464 7.772479 9.081246 4.202117 7.719843 5.414425 2.632778 3.777003 4.665257 3.608926 5.615888 2.953366 2.699464 1.797073 1.803373 0.000000 4.104815 6.700092 2.271267 7.099665 6.487199 5.135182 7.045947 5.096639 4.093192 7.515706 2.775161 6.398591 7.493018 2.726963 2.180163 7.768353 8.010313 1.092087 3.437021 2.172189 3.916235 3.440328 7.126736 8.140802 6.798288 8.121929 6.673530 4.607995 8.532166 8.491167 8.097879 8.756846 7.740711 8.177912 9.036896 0.000000 5.044302 7.334162 4.888906 3.681888 4.679461 3.990994 4.386780 4.997982 2.677238 6.043997 2.735254 6.330451 6.757532 4.130961 2.190433 3.901053 4.638597 3.443316 1.095745 3.911186 2.163108 3.433875 3.407581 8.687701 3.454040 5.445570 4.149041 2.103233 6.743944 7.834521 3.934791 5.000811 4.873350 4.521845 5.650455 4.351994 0.000000 6.521402 9.161084 4.644521 8.429402 8.401700 7.173221 8.621446 7.403118 5.887810 9.590688 4.719672 8.768334 9.765753 5.091181 3.450750 8.730129 9.430829 2.169688 3.911642 1.095773 3.435694 2.178769 7.841567 10.611796 7.248995 9.708933 8.105915 6.022701 10.534455 10.805871 8.887519 9.752577 9.380196 9.402667 10.470820 2.491361 5.006879 0.000000 7.142611 9.625631 6.343478 5.846023 7.093252 6.397680 6.623424 7.327952 5.003021 8.479610 4.691608 8.710387 9.205360 5.956050 3.455936 5.575684 6.800780 3.920053 2.170201 3.436399 1.095885 2.182124 4.725479 11.027561 4.277210 7.608096 6.191808 4.408555 9.139567 10.289351 5.377337 6.590571 7.194070 6.477541 7.736385 5.011928 2.479466 4.346717 0.000000 7.741474 10.404754 6.271551 7.951923 8.663855 7.684740 8.471466 8.307925 6.249120 10.005962 5.444241 9.735177 10.494249 6.339100 3.954437 7.863388 8.962535 3.447486 3.443025 2.182988 2.184088 1.095791 6.888175 11.866072 6.222770 9.517586 7.930308 5.966149 10.807441 11.583175 7.803072 8.874905 9.180467 8.733141 9.955409 4.344956 4.337121 2.515965 2.519352 0.000000 4.667309 2.133599 6.722956 7.343613 5.215061 5.153531 6.645059 4.097144 6.453945 4.235352 6.874080 2.764862 2.879247 6.099050 8.342044 8.802896 7.012489 9.123794 9.179064 10.520144 10.566838 11.185229 9.468847 1.107409 10.166634 6.809733 7.334381 7.304779 4.746767 2.381873 9.347926 9.124587 5.985345 7.735126 7.299595 8.753672 8.862087 11.184089 11.259948 12.276781 0.000000 4.667095 2.133822 6.720539 7.633454 5.215105 5.154311 6.639264 4.099234 6.449768 4.232998 6.872367 2.764797 2.875855 6.097118 8.342695 9.014387 7.614762 9.015438 9.285988 10.422960 10.656467 11.179909 9.469003 1.107380 10.012737 6.767232 7.111641 7.297309 4.743446 2.375405 9.729814 9.283122 6.709871 8.474905 7.881196 8.556951 9.065814 11.022730 11.412773 12.270147 1.811846 0.000000 4.545754 2.044643 6.278280 8.422876 6.145427 5.745525 7.652164 4.439274 6.876955 5.372996 6.995188 3.312897 3.959321 5.932604 8.407318 9.872518 8.311689 8.928598 9.460684 10.330589 10.791833 11.193855 10.327719 1.099139 10.858646 7.958307 8.155786 7.854657 6.048052 3.675391 10.460631 10.293620 7.306466 9.014451 8.731355 8.358906 9.348881 10.841558 11.612372 12.270432 1.805594 1.805635 0.000000 7.500928 9.393167 7.704749 4.571901 5.777828 5.774916 4.739980 7.068203 4.818864 7.065002 5.410958 8.180389 8.161096 6.835360 4.996291 3.784715 5.968888 5.846329 4.158089 5.967911 4.334622 5.289552 2.308089 10.582534 1.075193 5.346842 3.851307 3.819731 7.375183 9.138674 4.263952 4.283742 6.638071 6.167800 6.477329 6.676371 3.823868 6.862600 4.145905 5.787421 10.847773 10.576734 11.404309 0.000000 0.2618830 0.1739497 0.1101403 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= 280 280 281 281 281 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 15177 LenP2D= 47218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.16D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 281 281 281 281 281 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1090.08891407337 -1090.20065868022 -0.111744606853 -1090.23814623919 -0.037487558969 -1089.80429658226 0.433849656931 -1090.46307665767 -0.658780075413 -1090.48325762502 -0.020180967351 -1090.49400333274 -0.010745707715 -1090.49468834610 -0.000685013360 -1090.49472075157 -0.000032405476 -1090.49473366392 -0.000012912341 -1090.49496095405 -0.000227290134 -1090.49496021396 0.000000740089 -1090.49496152444 -0.000001310481 -1090.49496167589 -0.000000151444 -1090.49496176395 -0.000000088062 -1090.49496176771 -0.000000003766 -1090.49496176815 -0.000000000433 -1090.49496176822 -0.000000000071 -1090.49496176820 0.000000000015 -1090.49496177 19 1.086739820182e+03 -6.679710945725e+03 2.433260035032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 983040000 MDV= 116802539 LenX= 116802539 LenY= 116719154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.76393558e+00 -2.24782507e+00 3.29709654e-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 8 8 8 7 6 6 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 1 1 1 1 1 0.021697164 0.006471886 -0.000025385 -0.017845482 0.029547705 -0.004920102 -0.009661805 0.033157892 -0.005344347 -0.003647827 0.007428312 -0.007307333 0.015925575 -0.020266040 0.005399603 -0.016225585 -0.011041266 0.000420367 0.000195211 0.007570284 0.013227417 -0.015957921 0.022917928 -0.004211028 0.024780152 -0.014151255 0.001696432 -0.002327754 0.003425493 0.002855244 -0.002834383 0.016675753 -0.003390637 0.020710413 -0.003023560 0.000703119 0.007347540 -0.019559364 0.002940191 -0.019378328 -0.031390119 0.004969829 0.010154622 0.010405823 -0.000451483 -0.013599255 -0.001030201 -0.002909073 -0.003561035 -0.002347516 -0.020289939 -0.001215708 0.001637384 0.012435217 -0.000012958 -0.001391365 -0.012812913 -0.005823735 -0.000241287 0.009075543 -0.004914097 -0.002553018 -0.009023267 -0.013164257 -0.001711868 -0.000482867 0.050075446 -0.007973473 -0.026538492 0.013227937 0.014700522 -0.001744179 -0.051924354 0.002777951 0.027182110 0.011269692 -0.006131186 0.006644194 -0.010155931 -0.005334770 -0.005236995 -0.000661065 -0.007065397 0.000379172 0.000513908 -0.005478881 0.001194590 0.003800804 0.006544145 -0.000738991 0.000519825 -0.002153201 -0.006100769 0.007538291 -0.010059613 0.008954222 0.001470718 0.005823911 0.003887025 -0.003187109 -0.005558986 -0.003363969 0.011201502 -0.003799325 0.008556131 0.004578911 0.001770850 0.003773350 0.004921120 0.000527455 -0.003518542 -0.003409555 0.000418957 0.005662186 -0.002787367 -0.001217512 -0.005781952 -0.006854307 -0.000676002 -0.000227853 0.004848234 -0.007340096 -0.002729349 0.004511793 -0.006147151 0.005140874 -0.003680881 0.005469702 -0.000964727 -0.006458159 0.000370501 0.003017381 0.051924354 0.011948955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1090.53248151739 -1090.53253629256 -0.000054775177 -1090.53252889639 0.000007396170 -1090.53253682049 -0.000007924095 -1090.53266117818 -0.000124357689 -1090.53266140635 -0.000000228166 -1090.53266136559 0.000000040758 -1090.53266156091 -0.000000195326 -1090.53266158203 -0.000000021118 -1090.53266158286 -0.000000000824 -1090.53266158309 -0.000000000230 -1090.53266158310 -0.000000000010 -1090.53266158316 -0.000000000066 -1090.53266158 13 1.085102145979e+03 -6.658524294738e+03 2.423787552072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 983040000 MDV= 116802539 LenX= 116802539 LenY= 116719154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816069 -18.802589 -18.750095 -14.012124 -10.026355 -9.980921 -9.979831 -9.962098 -9.957741 -9.937297 -9.935714 -9.932756 -9.926427 -9.926315 -9.925501 -9.922617 -9.921982 -9.919248 -9.918510 -9.915788 -9.904000 -9.903450 -9.902728 -9.900958 -9.897281 -1.011758 -0.980636 -0.940149 -0.859760 -0.797960 -0.780236 -0.749489 -0.721227 -0.706183 -0.701612 -0.671833 -0.670313 -0.657912 -0.649658 -0.629534 -0.600217 -0.589382 -0.567019 -0.547088 -0.538992 -0.528582 -0.502358 -0.491890 -0.487650 -0.466710 -0.461951 -0.448746 -0.442861 -0.434450 -0.431225 -0.424760 -0.410605 -0.407097 -0.401287 -0.395820 -0.390101 -0.384994 -0.377735 -0.375589 -0.373873 -0.365555 -0.361429 -0.354315 -0.350695 -0.344505 -0.340215 -0.328699 -0.325559 -0.308308 -0.301512 -0.297277 -0.296246 -0.294840 -0.285211 -0.271904 -0.256010 -0.249059 -0.235310 -0.225081 -0.218887 -0.198034 -0.196411 -0.183702 -0.099593 -0.050004 -0.036028 -0.032294 -0.026089 -0.011226 0.000461 0.026947 0.042366 0.068561 0.075346 0.083526 0.085528 0.090382 0.093055 0.097526 0.102330 0.107675 0.113577 0.115932 0.128343 0.129799 0.136809 0.137386 0.139686 0.142841 0.144736 0.155946 0.162698 0.165604 0.170472 0.171396 0.175320 0.178877 0.180141 0.191382 0.192520 0.197236 0.201257 0.212736 0.213959 0.224172 0.225600 0.231364 0.236460 0.238584 0.245349 0.253604 0.258986 0.262731 0.267305 0.271987 0.280428 0.284994 0.290487 0.296124 0.299516 0.305485 0.307129 0.312136 0.316166 0.320145 0.327396 0.332048 0.333586 0.341268 0.344413 0.354822 0.360178 0.363401 0.365441 0.370486 0.374331 0.378448 0.382917 0.388463 0.392667 0.397532 0.400387 0.408514 0.410433 0.415503 0.419974 0.427900 0.431870 0.437594 0.439790 0.445114 0.454940 0.464699 0.467832 0.473458 0.484198 0.490354 0.500104 0.511736 0.519087 0.524780 0.537198 0.547555 0.554001 0.557547 0.573245 0.586604 0.587777 0.593995 0.604081 0.616128 0.625642 0.635673 0.657122 0.668367 0.680576 0.694966 0.706568 0.724516 0.726991 0.740075 0.752452 0.779858 0.786219 0.798566 0.807945 0.809770 0.823674 0.843730 0.853548 0.865934 0.874051 0.889620 0.897596 0.908456 0.926602 0.936864 0.945427 0.947961 0.954214 0.967033 0.977727 0.982471 0.998499 1.008522 1.014288 1.033977 1.042584 1.048646 1.064787 1.071708 1.089814 1.107375 1.111377 1.119762 1.135175 1.137468 1.148775 1.164764 1.185157 1.199600 1.207761 1.226289 1.238627 1.271428 1.286287 1.309914 1.343487 1.347572 1.371666 1.398086 1.439487 1.475002 1.496929 1.521673 1.710380 1.767873 1.790985 22.266455 22.375148 22.414791 22.487043 22.507375 22.538625 22.553212 22.563265 22.573752 22.592409 22.612322 22.620983 22.649062 22.674679 22.689445 22.696029 22.720337 22.749714 22.772301 22.789358 22.806437 31.509394 41.530479 41.552729 41.571299 29.114478 29.116116 29.116475 22.049658 15.956147 15.953101 15.954830 15.958144 15.958137 15.956688 15.953300 15.951931 15.951799 15.952447 15.954038 15.957369 15.954251 15.954363 15.954247 15.955516 15.955821 15.955466 15.954374 15.955628 15.954170 2.492238 2.553678 2.740486 1.724324 1.603063 1.521076 1.589924 1.645810 1.712107 1.728801 1.582696 1.603673 1.694349 1.626115 1.643762 1.615097 1.794335 1.609555 1.456409 1.526406 1.580984 1.571453 1.313143 1.479880 1.377611 1.250858 1.207233 1.296466 1.211728 1.326497 1.215253 1.474959 1.351987 1.394229 1.294626 1.451249 1.407248 1.293788 1.343859 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43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13238 0.85924 0.95326 0.90093 1.02536 1.17826 1.21994 0.17953 0.32681 0.45019 1.13234 0.85933 0.94882 0.89833 1.05465 1.06695 1.30563 0.21322 0.27471 0.46913 1.13253 0.85913 0.97714 0.86181 1.22831 1.12140 1.02594 0.36927 0.25876 0.37197 1.15945 0.83086 0.83508 0.74668 1.04771 1.03856 0.90806 0.22410 0.24637 0.06424 1.17434 0.81385 0.75043 0.40508 0.91664 0.89037 0.78835 -0.19308 -0.20664 0.21996 1.17426 0.81376 0.74696 0.46783 0.92158 0.90796 0.80820 -0.12100 -0.16631 0.23162 1.17429 0.81405 0.72450 0.72448 0.92433 0.88528 0.83801 0.25574 0.13589 0.10517 1.17434 0.81372 0.76411 0.37704 0.87108 0.84916 0.83961 -0.00124 0.07644 0.19853 1.17437 0.81372 0.75271 0.62813 0.91885 0.97052 0.71964 0.02312 0.14525 0.20818 1.17437 0.81399 0.74770 0.57445 0.92718 0.92141 0.77094 0.10373 0.20035 0.25342 1.17432 0.81383 0.74737 0.48677 0.92194 0.88892 0.79898 -0.10065 -0.10882 0.25699 1.17438 0.81387 0.76977 0.33004 0.92764 0.79475 0.83096 -0.02536 -0.00776 0.20430 1.17431 0.81408 0.74436 0.55230 0.93401 0.90446 0.79881 0.14129 0.02210 0.28330 1.17460 0.81377 0.79450 0.28474 0.76560 0.92184 0.76137 0.15135 0.11822 0.16696 1.17436 0.81383 0.75031 0.48239 0.89169 0.90532 0.80193 -0.12578 -0.14899 0.13461 1.17430 0.81421 0.73464 0.65359 0.87710 0.85131 0.92858 0.11335 0.11341 0.16911 1.17428 0.81433 0.73301 0.69643 0.88634 0.95181 0.84224 0.17502 0.22472 0.13066 1.17439 0.81397 0.75398 0.57491 0.91636 0.92403 0.76769 0.02933 0.18745 0.23002 1.17438 0.81396 0.75220 0.56441 0.93235 0.89322 0.78639 0.09744 0.14229 0.22610 1.17441 0.81412 0.75449 0.52922 0.92653 0.90020 0.77886 0.05893 0.08156 0.22219 1.17441 0.81411 0.75326 0.53172 0.91628 0.90680 0.78405 -0.00299 0.15213 0.22566 1.17443 0.81415 0.75597 0.53428 0.93700 0.88876 0.77359 0.14284 0.02211 0.20079 1.17458 0.81394 0.76210 0.27210 0.88056 0.79634 0.85151 -0.00355 0.17518 0.06655 1.17435 0.81430 0.74898 0.68970 0.70328 0.96779 0.96455 0.06157 0.22927 0.18132 1.17453 0.81408 0.73994 0.58245 0.90093 0.77549 0.87444 0.18384 0.23875 0.21111 0.51245 0.27610 0.51191 0.23467 0.51189 0.19629 0.51593 0.24688 0.51467 0.23900 0.50817 0.25081 0.50555 0.28101 0.51161 0.23215 0.51296 0.25882 0.50874 0.30167 0.51105 0.20948 0.51606 0.24107 0.51596 0.25680 0.51622 0.25692 0.51605 0.25565 0.51142 0.26758 0.51138 0.26706 0.51214 0.23308 0.49766 0.21907 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 O O O N C C 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 H H H H H -0.225906 -0.223093 -0.206250 -0.101099 0.440699 0.215138 -0.581732 0.037203 -0.354494 -0.487539 0.120348 0.187414 -0.369021 0.047058 0.320329 -0.429595 -0.628835 -0.372128 -0.382734 -0.240515 -0.255420 -0.243899 0.210676 -0.535111 -0.495568 0.211448 0.253422 0.291821 0.237195 0.246332 0.241022 0.213436 0.256239 0.228218 0.189590 0.279465 0.242870 0.227248 0.226861 0.228299 0.220997 0.221557 0.254785 0.283269 0.00000 1.69315854e+00 -2.24740265e+00 4.18714200e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3036 -5.7123 0.1064 7.1528 -109.1812 -149.6951 -145.3521 7.9271 -2.0288 6.3609 25.5616 -14.9523 -10.6093 7.9271 -2.0288 6.3609 43.2057 -40.0731 -26.1432 37.5192 63.6193 16.3941 -11.9840 1.0852 -13.9902 1.7431 -6095.3707 -5076.4795 -536.7197 114.7592 -33.5517 -182.7375 -75.8773 -94.9061 -168.6237 -1735.0258 -1380.1045 -864.9432 -8.0170 -57.2484 -56.0601 0 -1090.5326616 4.646E-9 7.557E-5 19.0044518,-11.1166896,-7.8877622,5.8935689,-1.5083533,4.7291504 C01 [X(C21H19N1O3)] 1.6931585 -2.2474027 0.0418714 @ 0.000433242 0.000048114 -0.000001077 0.000018330 0.000005323 0.000017014 0.000115300 -0.000156959 0.000018564 0.000057611 -0.000009478 -0.000001170 -0.000007173 -0.000031433 0.000018934 0.000034965 -0.000068148 0.000016182 -0.000031865 0.000057585 -0.000042109 -0.000134781 0.000051696 0.000016700 0.000063386 -0.000020362 -0.000030707 -0.000000699 0.000011347 -0.000034131 0.000183161 0.000031097 0.000015334 0.000026321 -0.000033949 -0.000007296 -0.000007108 -0.000023587 0.000006960 -0.000624738 0.000067022 0.000006335 -0.000105007 -0.000055642 -0.000017433 -0.000004204 0.000031634 0.000003363 -0.000013154 0.000024408 0.000016008 0.000053710 0.000007255 -0.000032510 -0.000021295 -0.000025625 -0.000017805 -0.000009349 0.000068308 0.000003477 -0.000058319 0.000007436 0.000020075 0.000065150 -0.000049301 -0.000002773 -0.000015715 0.000002525 -0.000000244 -0.000027606 0.000028175 -0.000008148 0.000014516 -0.000017742 -0.000015307 0.000006274 -0.000006876 0.000017244 -0.000004080 -0.000015447 0.000007396 -0.000031591 0.000037928 0.000013340 0.000006664 0.000002902 0.000012158 -0.000006967 -0.000005265 0.000003725 0.000005169 0.000000699 0.000004099 0.000006673 -0.000010797 0.000009806 -0.000006168 0.000000581 0.000002255 0.000010487 -0.000009638 -0.000003656 0.000011299 0.000003652 -0.000004675 -0.000018365 0.000007850 -0.000009079 0.000007776 0.000041270 0.000003897 -0.000003774 -0.000018862 0.000003158 -0.000005913 0.000010322 -0.000010817 -0.000004255 -0.000000025 -0.000019252 0.000003165 0.000001431 0.000011846 0.000000552 0.000002137 0.000004988 0.000012422 0.000003581 0.000005727 0.000005952 0.000004857 -0.000000396 314.2295999999998 AuxInfo=1/0/N:25,17,24,23,22,20,21,18,19,10,13,16,9,7,15,5,6,11,12,8,14,4,3,2,1/E:(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:44OOO1NC3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C2CC2HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s1s6;s6;s5;s9;s2s8;s10s12;s1s3s11;s11;s4;s4;s15;s15;s18;s19;s20s21;s16;s2;s23;s7;s7;s9;s10;s13;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000175081 EM64L-G09RevD.01 22-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 0 1 AuxInfo=1/0/N:25,17,24,23,22,20,21,18,19,10,13,16,9,7,15,5,6,11,12,8,14,4,3,2,1/E:(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:44OOO1NC3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C2CC2HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s1s6;s6;s5;s9;s2s8;s10s12;s1s3s11;s11;s4;s4;s15;s15;s18;s19;s20s21;s16;s2;s23;s7;s7;s9;s10;s13;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25678.inp" -scrdir="/scratch/" chk=000175081-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 000175081 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 16 16 16 14 12 12 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 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 (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| 0.000705 0.000089 0.036183 0.009936 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.499327e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2059.1019588669 288 676 288 88 88 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 44 44 44 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 0 314.2295999999998 AuxInfo=1/0/N:25,17,24,23,22,20,21,18,19,10,13,16,9,7,15,5,6,11,12,8,14,4,3,2,1/E:(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:44OOO1NC3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C2CC2HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s1s6;s6;s5;s9;s2s8;s10s12;s1s3s11;s11;s4;s4;s15;s15;s18;s19;s20s21;s16;s2;s23;s7;s7;s9;s10;s13;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.680776 0.000000 2.283826 4.729538 0.000000 5.459159 6.522975 6.711551 0.000000 3.748763 4.267873 5.585844 2.510777 0.000000 2.445934 3.717449 4.150971 3.162791 1.437160 0.000000 5.022166 5.787850 6.557299 1.491456 1.520149 2.576495 0.000000 1.390648 2.394752 3.575670 4.482056 2.467979 1.419879 3.870204 0.000000 2.796481 4.834728 3.659475 3.189871 2.536810 1.444705 3.019809 2.444456 0.000000 4.190521 3.767991 6.317402 3.577867 1.403394 2.437897 2.539843 2.800214 3.788355 0.000000 2.487818 5.033088 2.457969 4.456017 3.818904 2.498470 4.408557 2.864702 1.389388 4.935972 0.000000 2.406604 1.392397 4.687056 5.181550 2.878716 2.487302 4.398628 1.427580 3.775864 2.455716 4.291388 0.000000 3.687797 2.493696 5.961019 4.795861 2.470925 2.838849 3.860442 2.433840 4.281298 1.420320 5.138797 1.410498 0.000000 1.451990 4.127652 1.246907 5.523215 4.348565 2.911730 5.315807 2.498024 2.474146 5.144760 1.479782 3.771349 4.930363 0.000000 3.862670 6.484483 3.012429 5.109565 5.044325 3.861128 5.307500 4.355308 2.508802 6.277322 1.490681 5.782004 6.598072 2.569199 0.000000 6.739599 7.956359 7.752282 1.488815 3.825797 4.458222 2.473466 5.841418 4.190719 4.881996 5.358427 6.602949 6.180020 6.610506 5.679050 0.000000 5.893833 6.570583 7.304764 1.478617 3.048633 3.800438 2.476795 4.863043 4.123792 3.681157 5.299254 5.303201 4.783530 6.149723 6.059828 2.452870 0.000000 4.471718 7.140044 2.923072 6.520174 6.285006 5.019668 6.632499 5.262055 3.771532 7.447082 2.552616 6.649412 7.616281 3.043203 1.424336 7.042395 7.479004 0.000000 4.978533 7.478063 4.365232 4.665267 5.300517 4.390653 5.180995 5.203720 2.965863 6.646266 2.522278 6.608049 7.214319 3.826467 1.426326 4.918683 5.651552 2.444436 0.000000 5.876810 8.549128 4.223452 7.360247 7.458945 6.276653 7.612993 6.634219 4.935610 8.692208 3.842183 8.035392 8.956469 4.441321 2.464063 7.651616 8.361361 1.411420 2.815904 0.000000 6.270221 8.832055 5.322977 5.785342 6.652176 5.787051 6.391224 6.587886 4.353235 8.017664 3.823440 8.000642 8.617232 5.010072 2.468631 5.762399 6.779443 2.824289 1.409044 2.439912 0.000000 6.657977 9.315710 5.274729 7.057100 7.627082 6.609464 7.519309 7.212393 5.180515 8.952885 4.348509 8.639580 9.409489 5.267762 2.858648 7.105566 8.068668 2.454306 2.449216 1.413176 1.415092 0.000000 6.797153 8.338799 7.509415 2.467227 4.299695 4.656337 3.007346 6.069523 4.042509 5.524786 5.051458 7.015142 6.766121 6.438224 5.100565 1.476699 3.762556 6.339745 4.257647 6.799587 4.922456 6.193540 0.000000 4.146847 1.466139 6.146710 7.468882 5.167193 4.926489 6.654388 3.733159 6.167786 4.309049 6.474473 2.440278 2.889428 5.592516 7.937273 8.909878 7.352307 8.602396 8.894016 10.012320 10.262460 10.775657 9.412185 0.000000 7.093370 8.846561 7.532104 3.562008 5.014383 5.160190 3.860064 6.524858 4.327982 6.291342 5.123883 7.576045 7.457611 6.558029 4.917518 2.709570 4.930994 5.976576 4.049512 6.269080 4.476884 5.616390 1.232923 9.991423 0.000000 5.882648 6.243611 7.570360 2.163556 2.157318 3.478389 1.119060 4.622265 4.107931 2.600211 5.496411 4.862616 4.018404 6.324071 6.419970 2.833647 2.743619 7.731838 6.269119 8.706156 7.440385 8.588145 3.547310 6.903677 4.450750 0.000000 5.200400 6.246053 6.505441 2.098550 2.168804 2.856865 1.107152 4.196395 2.939088 3.281193 4.256231 4.892413 4.507537 5.299988 4.981877 2.577224 3.398578 6.226231 4.831314 7.124415 5.947504 7.013777 2.526234 7.198165 3.094988 1.787016 0.000000 3.888255 5.810939 4.583123 2.573824 2.740772 2.171403 2.622215 3.421228 1.092295 4.130272 2.146905 4.649883 4.913201 3.468802 2.714139 3.287494 3.763114 4.061296 2.646935 5.000074 3.942446 4.963189 2.977135 7.082270 3.259952 3.729760 2.349959 0.000000 5.286443 4.658506 7.404667 3.785382 2.160572 3.433987 2.732734 3.896293 4.688496 1.096169 5.919461 3.438391 2.172131 6.220572 7.197095 4.922745 3.735720 8.409956 7.436148 9.609387 8.770992 9.779795 5.701304 4.952688 6.548769 2.322064 3.530492 4.851617 0.000000 4.579674 2.781138 6.862718 5.669495 3.447917 3.932122 4.715498 3.434783 5.374828 2.175832 6.208590 2.178033 1.093548 5.903550 7.676857 7.022667 5.501180 8.664948 8.305282 10.018754 9.709105 10.496880 7.690623 2.581373 8.418735 4.670026 5.398768 5.989162 2.483593 0.000000 7.248896 8.554078 8.106660 2.107644 4.611592 5.115131 3.409436 6.443990 4.737631 5.649257 5.765912 7.243715 6.883966 7.028446 5.937854 1.106953 2.575092 7.296753 5.006812 7.796563 5.716372 7.116244 2.111086 9.526898 3.234754 3.782369 3.621844 3.855017 5.709153 7.721740 0.000000 7.509758 8.455753 8.692426 2.176212 4.226893 5.124201 2.756610 6.484653 5.066000 5.061476 6.313858 7.073355 6.444478 7.513900 6.713347 1.121019 2.830416 8.064184 5.994962 8.685449 6.812617 8.141046 2.122471 9.278803 3.250259 2.659063 2.894106 4.208257 4.859405 7.171427 1.785798 0.000000 5.173277 5.626747 6.746396 2.116930 2.659253 3.303133 2.688735 4.124589 3.893766 3.076819 4.998499 4.429019 3.961573 5.611324 5.956638 3.404156 1.102302 7.336857 5.785863 8.347006 7.025093 8.223204 4.564886 6.370159 5.651828 3.027012 3.713250 3.834983 3.292029 4.660321 3.594972 3.826575 0.000000 6.397906 7.276731 7.561926 2.123024 3.996412 4.504783 3.424443 5.530744 4.579319 4.702603 5.588065 6.081140 5.704034 6.488916 6.153256 2.692972 1.104223 7.560037 5.572277 8.323354 6.574416 7.904879 3.984615 8.111491 5.138848 3.777963 4.212202 4.160862 4.813866 6.432665 2.338068 3.206346 1.786752 0.000000 6.749841 7.110503 8.306660 2.176986 3.548610 4.575872 2.830105 5.602585 5.056782 3.880964 6.303947 5.832772 5.064228 7.125339 7.099267 2.779740 1.119292 8.518417 6.676482 9.399464 7.772479 9.081246 4.202117 7.719842 5.414425 2.632777 3.777003 4.665257 3.608926 5.615887 2.953366 2.699463 1.797072 1.803373 0.000000 4.104815 6.700092 2.271268 7.099665 6.487200 5.135183 7.045947 5.096638 4.093192 7.515706 2.775161 6.398591 7.493018 2.726963 2.180163 7.768354 8.010313 1.092087 3.437021 2.172189 3.916236 3.440328 7.126737 8.140802 6.798288 8.121929 6.673530 4.607995 8.532166 8.491167 8.097879 8.756846 7.740711 8.177911 9.036895 0.000000 5.044302 7.334162 4.888907 3.681888 4.679462 3.990994 4.386781 4.997983 2.677238 6.043998 2.735255 6.330451 6.757532 4.130961 2.190434 3.901054 4.638597 3.443316 1.095745 3.911187 2.163107 3.433875 3.407581 8.687701 3.454039 5.445570 4.149041 2.103233 6.743945 7.834522 3.934791 5.000810 4.873350 4.521845 5.650454 4.351995 0.000000 6.521402 9.161084 4.644522 8.429402 8.401700 7.173221 8.621447 7.403118 5.887810 9.590688 4.719672 8.768334 9.765753 5.091181 3.450750 8.730130 9.430829 2.169689 3.911642 1.095773 3.435694 2.178769 7.841568 10.611795 7.248995 9.708933 8.105915 6.022701 10.534456 10.805871 8.887520 9.752577 9.380196 9.402668 10.470820 2.491361 5.006879 0.000000 7.142610 9.625630 6.343478 5.846022 7.093252 6.397679 6.623424 7.327952 5.003021 8.479610 4.691608 8.710387 9.205359 5.956049 3.455936 5.575684 6.800780 3.920052 2.170201 3.436399 1.095885 2.182124 4.725479 11.027560 4.277210 7.608096 6.191808 4.408555 9.139567 10.289351 5.377336 6.590571 7.194069 6.477541 7.736385 5.011928 2.479465 4.346717 0.000000 7.741473 10.404753 6.271551 7.951923 8.663856 7.684739 8.471466 8.307925 6.249120 10.005963 5.444242 9.735177 10.494249 6.339100 3.954438 7.863389 8.962535 3.447486 3.443026 2.182988 2.184089 1.095792 6.888175 11.866071 6.222770 9.517586 7.930308 5.966149 10.807442 11.583175 7.803073 8.874905 9.180467 8.733141 9.955408 4.344955 4.337121 2.515965 2.519352 0.000000 4.667310 2.133600 6.722956 7.343613 5.215061 5.153532 6.645060 4.097145 6.453945 4.235352 6.874081 2.764862 2.879248 6.099051 8.342044 8.802897 7.012489 9.123795 9.179064 10.520145 10.566839 11.185229 9.468847 1.107409 10.166634 6.809733 7.334381 7.304780 4.746767 2.381873 9.347927 9.124587 5.985346 7.735127 7.299595 8.753673 8.862089 11.184090 11.259948 12.276781 0.000000 4.667096 2.133823 6.720539 7.633454 5.215105 5.154312 6.639265 4.099235 6.449769 4.232998 6.872367 2.764798 2.875855 6.097119 8.342695 9.014388 7.614763 9.015438 9.285989 10.422960 10.656467 11.179909 9.469004 1.107380 10.012737 6.767232 7.111642 7.297309 4.743446 2.375406 9.729815 9.283122 6.709872 8.474905 7.881196 8.556952 9.065815 11.022731 11.412773 12.270147 1.811845 0.000000 4.545755 2.044643 6.278280 8.422875 6.145427 5.745525 7.652164 4.439274 6.876955 5.372996 6.995188 3.312897 3.959321 5.932604 8.407318 9.872518 8.311689 8.928598 9.460684 10.330589 10.791833 11.193855 10.327719 1.099139 10.858645 7.958307 8.155786 7.854657 6.048053 3.675391 10.460631 10.293620 7.306467 9.014451 8.731355 8.358906 9.348881 10.841558 11.612372 12.270432 1.805594 1.805635 0.000000 7.500928 9.393167 7.704750 4.571901 5.777828 5.774916 4.739980 7.068204 4.818865 7.065002 5.410958 8.180389 8.161096 6.835360 4.996292 3.784716 5.968889 5.846329 4.158089 5.967912 4.334623 5.289552 2.308089 10.582534 1.075193 5.346842 3.851306 3.819731 7.375183 9.138674 4.263951 4.283741 6.638071 6.167800 6.477329 6.676372 3.823868 6.862601 4.145905 5.787422 10.847774 10.576735 11.404310 0.000000 C21H19NO3 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 0 314.2295999999998 AuxInfo=1/0/N:25,17,24,23,22,20,21,18,19,10,13,16,9,7,15,5,6,11,12,8,14,4,3,2,1/E:(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:44OOO1NC3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3C2CC2HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s1s6;s6;s5;s9;s2s8;s10s12;s1s3s11;s11;s4;s4;s15;s15;s18;s19;s20s21;s16;s2;s23;s7;s7;s9;s10;s13;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2618830 0.1739497 0.1101403 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= 17766 NPrTT= 91533 LenC2= 15177 LenP2D= 47218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.16D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 281 281 281 281 281 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1090.16194556304 -1090.00355803679 0.158387526255 -1090.31684950603 -0.313291469236 -1090.39354953218 -0.076700026152 -1090.51306609247 -0.119516560288 -1090.52931399808 -0.016247905616 -1090.53196326769 -0.002649269611 -1090.53256930398 -0.000606036290 -1090.53262698231 -0.000057678325 -1090.53263360156 -0.000006619247 -1090.53265658636 -0.000022984799 -1090.53265543651 0.000001149842 -1090.53265713828 -0.000001701766 -1090.53265713403 0.000000004245 -1090.53265720642 -0.000000072390 -1090.53265721079 -0.000000004361 -1090.53265721102 -0.000000000230 -1090.53265721107 -0.000000000053 -1090.53265721110 -0.000000000028 -1090.53265721 19 1.085102271989e+03 -6.658524807235e+03 2.423787919168e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306578. IVT= 271402 IEndB= 271402 NGot= 939524096 MDV= 73286159 LenX= 73286159 LenY= 73202774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878048243. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 1.07D+03 2.08D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 3.10D+02 2.31D+00. 132 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 1.41D+00 1.12D-01. 132 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 7.59D-04 1.58D-03. 99 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 9.99D-08 3.42D-05. 12 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 9.71D-12 3.00D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 3.23D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 642 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.549 25.952 279.023 2.917 3.641 134.692 720.784 102.564 597.880 6.410 2.825 232.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5525.200S 2017-09-22T13:51:38.000+02:00 -18.81607 -18.80259 -18.75010 -14.01212 -10.02635 -9.98092 -9.97983 -9.96209 -9.95774 -9.93730 -9.93571 -9.93274 -9.92642 -9.92631 -9.92549 -9.92261 -9.92198 -9.91925 -9.91850 -9.91579 -9.90400 -9.90345 -9.90272 -9.90096 -9.89728 -1.01176 -0.98063 -0.94015 -0.85976 -0.79796 -0.78024 -0.74949 -0.72122 -0.70618 -0.70161 -0.67183 -0.67031 -0.65791 -0.64966 -0.62953 -0.60021 -0.58938 -0.56702 -0.54709 -0.53899 -0.52858 -0.50236 -0.49189 -0.48765 -0.46671 -0.46195 -0.44874 -0.44286 -0.43445 -0.43122 -0.42476 -0.41060 -0.40709 -0.40128 -0.39582 -0.39010 -0.38499 -0.37773 -0.37559 -0.37387 -0.36555 -0.36143 -0.35431 -0.35069 -0.34450 -0.34022 -0.32870 -0.32556 -0.30831 -0.30151 -0.29727 -0.29624 -0.29484 -0.28521 -0.27190 -0.25601 -0.24906 -0.23531 -0.22508 -0.21889 -0.19803 -0.19641 -0.18370 -0.09959 -0.05000 -0.03603 -0.03229 -0.02609 -0.01122 0.00047 0.02694 0.04237 0.06856 0.07535 0.08353 0.08553 0.09038 0.09305 0.09752 0.10233 0.10767 0.11358 0.11594 0.12834 0.12980 0.13681 0.13739 0.13969 0.14285 0.14474 0.15595 0.16270 0.16561 0.17047 0.17141 0.17534 0.17888 0.18014 0.19138 0.19254 0.19723 0.20127 0.21274 0.21395 0.22418 0.22561 0.23138 0.23646 0.23859 0.24534 0.25358 0.25900 0.26274 0.26736 0.27202 0.28045 0.28502 0.29050 0.29614 0.29952 0.30550 0.30715 0.31214 0.31620 0.32016 0.32740 0.33207 0.33361 0.34128 0.34441 0.35482 0.36019 0.36341 0.36543 0.37049 0.37434 0.37845 0.38293 0.38849 0.39266 0.39753 0.40037 0.40851 0.41042 0.41550 0.41999 0.42792 0.43185 0.43761 0.43982 0.44513 0.45495 0.46472 0.46785 0.47346 0.48421 0.49037 0.50011 0.51175 0.51910 0.52481 0.53721 0.54756 0.55401 0.55757 0.57324 0.58661 0.58780 0.59401 0.60408 0.61613 0.62564 0.63567 0.65714 0.66841 0.68056 0.69497 0.70658 0.72452 0.72697 0.74009 0.75247 0.77987 0.78623 0.79857 0.80796 0.80975 0.82369 0.84374 0.85355 0.86596 0.87406 0.88964 0.89762 0.90848 0.92662 0.93688 0.94545 0.94798 0.95423 0.96704 0.97776 0.98251 0.99850 1.00854 1.01430 1.03397 1.04258 1.04866 1.06480 1.07174 1.08985 1.10739 1.11139 1.11976 1.13520 1.13749 1.14880 1.16485 1.18522 1.19962 1.20777 1.22631 1.23865 1.27148 1.28631 1.30993 1.34348 1.34759 1.37168 1.39810 1.43949 1.47501 1.49690 1.52167 1.71037 1.76787 1.79101 22.26646 22.37515 22.41479 22.48705 22.50738 22.53863 22.55322 22.56327 22.57376 22.59241 22.61233 22.62099 22.64907 22.67468 22.68945 22.69603 22.72034 22.74972 22.77231 22.78936 22.80645 31.50940 41.53048 41.55273 41.57130 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 O O O N C C 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 H H H H H -0.225925 -0.223096 -0.206268 -0.101067 0.440710 0.215266 -0.581802 0.037089 -0.354744 -0.487457 0.120412 0.187413 -0.369068 0.047112 0.320233 -0.429541 -0.628821 -0.372034 -0.382740 -0.240516 -0.255398 -0.243942 0.210662 -0.535066 -0.495534 0.211446 0.253434 0.291921 0.237191 0.246360 0.240996 0.213423 0.256209 0.228216 0.189585 0.279449 0.242876 0.227254 0.226855 0.228324 0.220985 0.221550 0.254783 0.283265 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N C C C C C C C C C C C C C C C C C C C C C -0.225925 -0.223096 -0.206268 -0.101067 0.440710 0.215266 -0.116922 0.037089 -0.062823 -0.250267 0.120412 0.187413 -0.122707 0.047112 0.320233 0.024878 0.045188 -0.092584 -0.139864 -0.013262 -0.028543 -0.015618 0.210662 0.162253 -0.212269 0.00000 1.12271836e+00 2.57163991e+00 -2.15360942e-01 3.89549080e+02 2.59516693e+01 2.79023286e+02 2.91666702e+00 3.64095542e+00 1.34692046e+02 -5.5084 -0.0008 -0.0001 0.0009 3.4654 4.4669 24.3508 29.6594 39.1170 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3276 29.6033 39.1098 47.6084 55.9997 76.6316 89.2163 95.5845 105.4251 131.7533 150.9799 158.4580 171.4743 210.8365 235.9886 243.0351 247.5486 258.2098 269.3123 307.9712 319.9018 327.3120 347.9297 364.1013 371.8388 397.2879 402.9749 406.7691 430.3091 459.1389 500.4957 512.2858 547.8755 563.8807 576.7728 608.4613 616.1906 623.1084 636.3432 646.4792 669.7081 690.3403 697.1741 722.2958 742.7937 762.6921 777.8765 788.2659 803.1382 822.7783 848.8550 860.1312 915.0476 926.0703 929.1741 936.5848 939.6452 964.7848 970.5075 978.3118 988.1020 996.2894 1016.8644 1021.0105 1028.3562 1043.5944 1091.6000 1097.6011 1111.8845 1112.8191 1126.1733 1146.0207 1174.8366 1178.6175 1192.4119 1203.9888 1223.2357 1238.1597 1249.9542 1265.5267 1271.3048 1299.5451 1325.8578 1343.0281 1347.6809 1365.9856 1379.5878 1407.8259 1429.9826 1432.1060 1434.7810 1444.3955 1457.2784 1467.5674 1468.3976 1469.6156 1474.3357 1478.8994 1480.3447 1492.4414 1559.2280 1580.9242 1595.7308 1611.6961 1614.1841 1658.1121 2142.2860 2839.4169 2859.4676 2869.6815 2961.2197 3007.0293 3013.2839 3035.1449 3050.4921 3096.1623 3123.5139 3129.6196 3133.2192 3133.6559 3146.2287 3161.0673 3168.5109 3173.3375 3186.9337 3421.7569 4.6000 5.3979 4.7659 4.1576 4.2859 4.8823 4.0070 4.5011 3.9141 3.3214 4.5310 4.1150 5.1517 2.3463 1.4378 1.2196 5.8588 4.6457 3.0799 5.6206 2.9182 3.5704 4.2585 3.5315 2.7473 4.4187 2.8631 4.9651 4.9476 5.4848 6.3555 3.6145 4.5567 5.1350 5.4897 6.4188 6.2967 5.3627 1.2335 6.5006 1.2445 5.4765 1.8477 4.3526 4.8819 5.4856 2.5381 4.3572 2.5076 2.1432 1.3165 6.0906 1.4994 1.6613 1.5436 2.9292 4.2382 2.0369 1.9489 1.3892 5.2755 1.3615 2.6640 4.0700 3.0130 2.4796 1.7092 2.7070 1.2595 1.3711 2.4759 1.4726 1.0557 1.6429 1.6039 1.1988 2.4413 1.4433 1.9961 2.5341 1.7959 3.1654 1.5023 1.5395 1.5019 1.5461 4.2587 5.0464 1.5567 1.2208 2.1574 2.9273 1.0754 1.2555 1.0726 1.1245 1.6711 1.1479 1.0529 2.5393 5.8274 5.6529 6.8161 6.0387 6.9633 12.1709 6.0089 1.0705 1.0666 1.0608 1.0330 1.0870 1.0854 1.0739 1.1041 1.1002 1.0847 1.0896 1.0992 1.0886 1.0943 1.0997 1.0933 1.0913 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