Gaussian 09 GINC-KIMIK2075 CBGUSER 000063279 EM64L-G09RevD.01 7-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 306.2108999999998 0 1 AuxInfo=1/0/N:20,24,22,21,18,15,19,16,14,13,12,23,17,9,11,7,8,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1,23.1/rA:41OO1O1NN2NC3C3C3C3C3C3CC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4s5;;s2s4s9;s5s9;s7;s1s8;s9;s7;s11;s6s14;s12;s16s17;s12;s15;s18s21;s1s3;s23;s13;s13;s14;s15;s16;s18;s19;s20;s20;s20;s21;s22;s6;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17654.inp" -scrdir="/scratch/" chk=000063279.chk nprocshared=4 mem=3GB #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 000063279 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 21 21 22 23 24 24 24 13 23 10 23 7 8 10 8 11 17 37 38 12 15 13 10 11 14 16 18 20 25 26 17 27 21 28 19 29 19 22 30 31 32 33 34 22 35 36 24 39 40 41 1.4118 1.3719 1.2288 1.2235 1.4373 1.397 1.4111 1.2976 1.3984 1.4104 1.0113 1.0114 1.39 1.3903 1.5151 1.478 1.3949 1.4 1.3997 1.3948 1.4944 1.0971 1.0931 1.3941 1.0873 1.3949 1.0867 1.3957 1.0875 1.3928 1.3949 1.0868 1.087 1.0956 1.0948 1.0947 1.3948 1.0861 1.0861 1.4987 1.093 1.0928 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 7 8 8 17 17 37 4 4 12 4 4 5 10 10 11 2 2 4 5 5 9 7 7 18 1 1 1 8 8 25 9 9 17 7 7 21 11 11 19 6 6 14 12 12 22 16 16 17 12 12 12 32 32 33 15 15 22 18 18 21 1 1 3 23 23 23 39 39 40 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 8 10 10 11 37 38 38 12 15 15 5 13 13 11 14 14 4 9 9 9 16 16 18 20 20 8 25 26 25 26 26 17 27 27 21 28 28 19 29 29 14 19 19 22 30 30 17 31 31 32 33 34 33 34 34 22 35 35 21 36 36 3 24 24 39 40 41 40 41 41 116.1788 122.1083 117.0119 120.8475 118.8822 120.0497 120.0274 119.9211 120.5309 118.8041 120.6651 123.9567 120.2006 115.7926 118.6689 120.632 120.6879 126.1928 118.2758 115.4649 122.0826 118.9516 118.9549 119.6741 121.4833 118.8426 109.3216 109.2865 110.2179 108.4377 111.3629 108.1669 119.7823 120.703 119.5145 119.6599 120.8967 119.4434 120.6055 120.1975 119.1967 120.0224 119.9898 119.9877 120.0015 120.9814 119.0171 119.9817 119.2708 120.7474 111.7656 110.6264 110.6525 107.148 107.155 109.3583 120.0052 119.9929 120.0019 119.9942 120.0157 119.9901 125.6797 110.2635 124.0568 109.7493 109.7833 109.3988 110.6444 108.5984 108.6362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 13 13 8 8 10 10 7 7 10 10 7 7 8 8 11 11 8 8 37 37 38 38 4 4 15 15 4 4 12 12 4 4 4 5 5 5 11 11 14 14 10 10 14 14 10 10 11 11 5 5 9 9 7 7 20 20 7 7 7 18 18 18 9 9 27 27 7 7 28 28 11 11 29 29 6 6 14 14 12 12 30 30 15 15 35 35 1 1 1 3 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 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 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 23 23 13 13 13 23 23 7 7 7 7 8 8 8 8 10 10 10 10 8 8 11 11 17 17 17 17 12 12 12 12 15 15 15 15 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 20 20 17 17 17 17 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 24 24 24 24 24 24 8 25 26 3 24 12 15 12 15 5 13 5 13 2 9 2 9 4 13 9 16 14 19 14 19 18 20 18 20 21 28 21 28 1 25 26 1 25 26 2 4 2 4 5 16 5 16 17 27 17 27 19 29 19 29 22 30 22 30 32 33 34 32 33 34 6 19 6 19 22 35 22 35 17 31 17 31 16 31 16 31 21 36 21 36 18 36 18 36 39 40 41 39 40 41 -179.9991 -61.4592 57.2841 0.0044 179.9789 -87.9232 92.0534 90.0246 -89.9987 174.3852 -8.2977 -3.4852 173.8318 0.8891 -176.0778 178.8644 1.8975 1.927 -175.4977 1.0721 179.8537 0.2848 -179.8082 179.8012 -0.2918 179.9881 -0.0285 0.0119 179.9953 -179.9896 -0.0537 -0.013 179.9229 -87.5346 153.3981 34.4965 89.9939 -29.0734 -147.975 -176.362 0.8588 2.4246 179.6454 -2.4084 178.8101 178.8057 0.0242 -178.8155 1.0387 -0.0535 179.8007 -178.8577 0.9125 -0.0375 179.7326 -0.0012 -179.998 -179.9851 0.0182 -179.8346 -60.5265 60.831 0.149 119.4571 -119.1854 -179.9972 0.0957 0.1468 -179.7602 0.0035 179.9702 -179.9333 0.0334 0.0803 179.965 -179.6921 0.1926 179.9837 0.1008 -0.1092 -179.9921 -0.0082 -179.9872 179.9886 0.0096 0.0071 179.9861 -179.9596 0.0194 60.6645 -61.1543 179.7218 -119.3605 118.8207 -0.3033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 246 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 13724 LenP2D= 43246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.70D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00085 0.00179 0.00407 0.01078 0.01384 0.01445 0.01553 0.01555 0.01704 0.01750 0.01791 0.01978 0.02021 0.02056 0.02116 0.02118 0.02129 0.02131 0.02139 0.02154 0.02160 0.02161 0.02164 0.02176 0.02176 0.02262 0.02299 0.02378 0.02863 0.04006 0.04447 0.06334 0.06655 0.07110 0.07241 0.07340 0.07527 0.11367 0.13838 0.15042 0.15847 0.15860 0.15958 0.15984 0.15999 0.16000 0.16000 0.16004 0.16006 0.16033 0.16041 0.16070 0.16523 0.16769 0.20129 0.22002 0.22325 0.22433 0.22576 0.22945 0.24036 0.24347 0.24578 0.24728 0.24902 0.24984 0.25020 0.25082 0.25103 0.25372 0.25542 0.27043 0.29730 0.32265 0.32702 0.33228 0.33393 0.34053 0.34162 0.34252 0.34317 0.34391 0.34448 0.34587 0.34628 0.35094 0.35140 0.35163 0.35192 0.35257 0.35273 0.35346 0.36665 0.39940 0.41099 0.41790 0.42344 0.42738 0.43416 0.43643 0.44889 0.45588 0.45743 0.45755 0.46001 0.46121 0.46364 0.46469 0.46704 0.47575 0.48137 0.50206 0.50515 0.65317 0.86572 0.92422 RFO step: Lambda=-1.96624382D-08. 1 2 3 0.00354615 0.00000698 0.00000000 0.00000367 0.00000002 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.83680 2.65033 2.39287 2.36376 2.76184 2.67799 2.71435 2.50229 2.64934 2.63033 1.91986 1.91944 2.68584 2.66547 2.84405 2.79137 2.70620 2.66733 2.69005 2.67863 2.86321 2.07932 2.08517 2.67783 2.07085 2.66690 2.06710 2.64152 2.06784 2.71408 2.66996 2.07171 2.07284 2.08383 2.09014 2.08973 2.67046 2.06968 2.07048 2.85964 2.08958 2.08022 2.07966 2.00477 2.11272 2.04269 2.12773 2.06629 2.10740 2.11186 2.06391 2.08837 2.07084 2.12373 2.15652 2.07265 2.05389 2.08601 2.08481 2.11233 2.11115 2.17726 1.99477 2.13450 2.08284 2.06584 2.04910 2.11958 2.11429 1.87970 1.89330 1.89121 1.89621 1.98251 1.91874 2.09837 2.06256 2.12226 2.09248 2.07764 2.11306 2.10695 2.06023 2.11600 2.11443 2.09637 2.07239 2.12029 2.07317 2.08970 2.11048 2.09162 2.08108 1.93840 1.92108 1.95729 1.88804 1.88685 1.86949 2.08575 2.09526 2.10214 2.09485 2.09127 2.09705 2.14420 1.92964 2.20916 1.90425 1.93876 1.91316 1.88782 1.88913 1.92971 3.04027 -1.19360 0.88891 0.02264 -3.09951 -1.76023 1.40481 1.37161 -1.74654 -3.13783 0.02071 0.01401 -3.11064 -0.02585 3.11780 3.10590 -0.03364 0.00946 3.13428 -0.01030 3.12977 0.00332 -3.13961 3.13964 -0.00329 -3.13776 -0.01842 -0.02036 3.09899 3.13268 -0.00832 0.01504 -3.12597 -1.40267 2.83309 0.69186 1.75487 -0.29256 -2.43379 -3.10756 0.03189 0.02528 -3.11846 -0.01147 3.13163 3.13902 -0.00107 -3.13612 0.00597 -0.00341 3.13867 -3.13634 0.00174 0.00379 -3.14131 0.01220 -3.13716 -3.10721 0.02661 2.99092 -1.20179 0.87757 -0.17375 1.91672 -2.28710 -3.13779 0.00512 0.00330 -3.13698 -0.00094 -3.13439 3.14005 0.00660 -0.00206 3.13885 -3.14003 0.00088 3.14046 -0.00046 -0.00243 3.13983 0.00118 3.13743 -3.13257 0.00368 -0.00700 3.13994 3.12642 -0.00982 1.53026 -0.54932 -2.68706 -1.59099 2.61261 0.47488 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00016 -0.00007 0.00001 0.00002 -0.00001 -0.00006 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00020 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00010 0.00009 0.00001 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-0.00003 0.00197 0.00194 0.00210 0.00202 0.00199 0.00216 -0.00003 -0.00002 0.00002 0.00003 -0.00002 0.00010 0.00003 0.00015 0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00012 -0.00013 0.00324 0.00320 0.00306 0.00321 0.00318 0.00303 -0.00003 0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00002 0.00006 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00005 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00004 0.00004 0.00003 -0.00006 0.00007 0.00002 -0.00002 0.00000 -0.00005 -0.00002 -0.00002 0.00004 0.00005 -0.00004 -0.00001 0.00004 -0.00004 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00002 -0.00002 0.00010 -0.00004 -0.00003 0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00012 0.00001 0.00006 0.00006 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00004 -0.00017 0.00013 0.00001 -0.00016 -0.00001 -0.00023 0.00014 0.00026 -0.00140 -0.00147 -0.00142 0.00029 0.00021 -0.00043 -0.00026 -0.00024 -0.00007 0.00023 0.00052 0.00004 0.00033 -0.00022 -0.00034 -0.00003 -0.00016 0.00013 -0.00016 -0.00017 -0.00016 -0.00002 0.00000 -0.00002 0.00000 0.00020 0.00020 0.00002 0.00003 -0.00027 -0.00012 -0.00010 0.00005 -0.00022 -0.00016 -0.00013 0.00005 0.00011 0.00014 -0.00002 0.00011 0.00001 0.00015 0.00004 0.00004 0.00001 0.00000 -0.00006 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 0.00002 0.00004 0.00001 -0.00121 -0.00120 -0.00130 -0.00120 -0.00119 -0.00130 0.00005 0.00003 0.00003 0.00001 0.00011 0.00005 -0.00004 -0.00010 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00003 -0.00007 0.00000 -0.00005 -0.00005 0.00000 0.00001 0.00006 -0.00299 -0.00261 -0.00282 -0.00308 -0.00270 -0.00291 -0.00019 -0.00004 -0.00002 0.00000 0.00002 -0.00006 -0.00002 0.00001 0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00002 0.00004 0.00003 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00004 0.00005 0.00001 -0.00005 0.00027 -0.00001 -0.00002 0.00003 -0.00004 0.00000 -0.00002 0.00002 -0.00005 0.00004 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00003 -0.00007 0.00004 0.00015 -0.00004 0.00013 -0.00030 0.00010 -0.00004 -0.00001 0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00005 0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00005 -0.00009 0.00004 -0.00011 -0.00004 0.00005 -0.00020 0.00002 0.00028 -0.00586 -0.00616 -0.00615 0.00079 0.00068 0.00144 0.00159 0.00113 0.00128 -0.00032 -0.00037 0.00001 -0.00004 0.00020 0.00031 -0.00011 0.00000 -0.00009 -0.00003 0.00016 0.00010 -0.00004 -0.00003 -0.00004 -0.00003 0.00013 0.00019 -0.00002 0.00004 -0.00021 -0.00011 -0.00006 0.00004 0.00183 0.00196 0.00216 0.00178 0.00191 0.00211 0.00018 0.00006 0.00010 -0.00001 -0.00015 -0.00009 -0.00007 -0.00001 0.00008 0.00005 0.00000 -0.00003 0.00005 0.00005 0.00000 -0.00001 0.00006 0.00003 0.00001 -0.00002 0.00076 0.00074 0.00080 0.00082 0.00080 0.00086 0.00001 0.00001 0.00005 0.00004 0.00009 0.00015 -0.00001 0.00005 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00007 0.00000 -0.00004 -0.00005 -0.00001 -0.00011 -0.00007 0.00025 0.00059 0.00024 0.00014 0.00048 0.00013 2.83660 2.65029 2.39285 2.36376 2.76185 2.67793 2.71433 2.50230 2.64939 2.63034 1.91986 1.91944 2.68583 2.66547 2.84406 2.79141 2.70620 2.66732 2.69003 2.67863 2.86324 2.07934 2.08521 2.67786 2.07085 2.66690 2.06712 2.64154 2.06784 2.71406 2.66995 2.07170 2.07284 2.08383 2.09016 2.08974 2.67048 2.06969 2.07048 2.85968 2.08963 2.08023 2.07961 2.00504 2.11272 2.04266 2.12776 2.06625 2.10740 2.11185 2.06393 2.08832 2.07088 2.12373 2.15656 2.07264 2.05388 2.08601 2.08481 2.11233 2.11117 2.17727 1.99475 2.13450 2.08283 2.06586 2.04913 2.11951 2.11433 1.87985 1.89326 1.89135 1.89590 1.98262 1.91870 2.09836 2.06259 2.12223 2.09246 2.07764 2.11309 2.10694 2.06025 2.11599 2.11441 2.09637 2.07240 2.12026 2.07319 2.08971 2.11048 2.09161 2.08110 1.93839 1.92113 1.95730 1.88802 1.88682 1.86950 2.08576 2.09530 2.10210 2.09486 2.09128 2.09703 2.14425 1.92955 2.20920 1.90414 1.93871 1.91321 1.88762 1.88915 1.92999 3.03441 -1.19976 0.88276 0.02343 -3.09882 -1.75879 1.40640 1.37273 -1.74526 -3.13814 0.02034 0.01402 -3.11069 -0.02565 3.11811 3.10578 -0.03365 0.00938 3.13425 -0.01014 3.12987 0.00328 -3.13964 3.13960 -0.00332 -3.13763 -0.01824 -0.02038 3.09902 3.13248 -0.00843 0.01498 -3.12592 -1.40083 2.83505 0.69402 1.75665 -0.29065 -2.43168 -3.10738 0.03195 0.02538 -3.11847 -0.01161 3.13154 3.13895 -0.00108 -3.13604 0.00602 -0.00341 3.13864 -3.13629 0.00179 0.00379 -3.14132 0.01226 -3.13713 -3.10721 0.02659 2.99168 -1.20105 0.87837 -0.17294 1.91752 -2.28624 -3.13777 0.00513 0.00335 -3.13694 -0.00085 -3.13424 3.14004 0.00665 -0.00205 3.13886 -3.14001 0.00090 3.14044 -0.00048 -0.00245 3.13982 0.00115 3.13737 -3.13257 0.00364 -0.00705 3.13993 3.12631 -0.00989 1.53051 -0.54873 -2.68682 -1.59085 2.61309 0.47500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.019774 0.003546 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.328137e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 21 21 22 23 24 24 24 13 23 10 23 7 8 10 8 11 17 37 38 12 15 13 10 11 14 16 18 20 25 26 17 27 21 28 19 29 19 22 30 31 32 33 34 22 35 36 24 39 40 41 1.5012 1.4025 1.2663 1.2508 1.4615 1.4171 1.4364 1.3242 1.402 1.3919 1.0159 1.0157 1.4213 1.4105 1.505 1.4771 1.4321 1.4115 1.4235 1.4175 1.5151 1.1003 1.1034 1.417 1.0958 1.4113 1.0939 1.3978 1.0943 1.4362 1.4129 1.0963 1.0969 1.1027 1.1061 1.1058 1.4131 1.0952 1.0957 1.5133 1.1058 1.1008 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 7 7 8 8 17 17 37 4 4 12 4 4 5 10 10 11 2 2 4 5 5 9 7 7 18 1 1 1 8 8 25 9 9 17 7 7 21 11 11 19 6 6 14 12 12 22 16 16 17 12 12 12 32 32 33 15 15 22 18 18 21 1 1 3 23 23 23 39 39 40 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 8 10 10 11 37 38 38 12 15 15 5 13 13 11 14 14 4 9 9 9 16 16 18 20 20 8 25 26 25 26 26 17 27 27 21 28 28 19 29 29 14 19 19 22 30 30 17 31 31 32 33 34 33 34 34 22 35 35 21 36 36 3 24 24 39 40 41 40 41 41 114.8647 121.0501 117.0373 121.9102 118.3895 120.7452 121.0009 118.2532 119.6546 118.6502 121.681 123.5597 118.7541 117.6794 119.5194 119.451 121.0276 120.9601 124.7478 114.292 122.298 119.338 118.3639 117.4047 121.443 121.1397 107.6992 108.4781 108.3586 108.6447 113.5897 109.9355 120.2277 118.176 121.5963 119.8902 119.0402 121.0696 120.7191 118.0426 121.2381 121.1476 120.1133 118.7391 121.4838 118.7837 119.7311 120.9218 119.8411 119.2371 111.0621 110.0698 112.1447 108.177 108.1087 107.1136 119.5048 120.0497 120.4438 120.0261 119.8212 120.1519 122.8536 110.5604 126.5754 109.1057 111.0825 109.6161 108.1641 108.2393 110.5643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 13 13 8 8 10 10 7 7 10 10 7 7 8 8 11 11 8 8 37 37 38 38 4 4 15 15 4 4 12 12 4 4 4 5 5 5 11 11 14 14 10 10 14 14 10 10 11 11 5 5 9 9 7 7 20 20 7 7 7 18 18 18 9 9 27 27 7 7 28 28 11 11 29 29 6 6 14 14 12 12 30 30 15 15 35 35 1 1 1 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 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 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 23 13 13 13 23 23 7 7 7 7 8 8 8 8 10 10 10 10 8 8 11 11 17 17 17 17 12 12 12 12 15 15 15 15 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 20 20 17 17 17 17 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 24 24 24 24 24 8 25 26 3 24 12 15 12 15 5 13 5 13 2 9 2 9 4 13 9 16 14 19 14 19 18 20 18 20 21 28 21 28 1 25 26 1 25 26 2 4 2 4 5 16 5 16 17 27 17 27 19 29 19 29 22 30 22 30 32 33 34 32 33 34 6 19 6 19 22 35 22 35 17 31 17 31 16 31 16 31 21 36 21 36 18 36 18 36 39 40 41 39 40 174.1945 -68.3883 50.9306 1.2971 -177.5887 -100.8537 80.49 78.5872 -100.0692 -179.7842 1.1867 0.8025 -178.2266 -1.481 178.6366 177.9547 -1.9277 0.5422 179.5811 -0.5901 179.3229 0.1902 -179.8862 179.8881 -0.1883 -179.7807 -1.0555 -1.1663 177.5588 179.4896 -0.4768 0.8617 -179.1047 -80.3669 162.324 39.6407 100.5467 -16.7624 -139.4458 -178.0503 1.8269 1.4482 -178.6745 -0.6571 179.4291 179.8525 -0.0613 -179.6864 0.3419 -0.1956 179.8327 -179.6993 0.0998 0.2172 -179.9838 0.6991 -179.7461 -178.0302 1.5246 171.3671 -68.8578 50.281 -9.9553 109.8199 -131.0413 -179.7819 0.2935 0.1888 -179.7358 -0.0539 -179.5876 179.9118 0.3781 -0.1182 179.8429 -179.9107 0.0504 179.9352 -0.0262 -0.1394 179.8993 0.0674 179.7617 -179.4832 0.2111 -0.4011 179.9056 179.1307 -0.5626 87.6775 -31.4739 -153.957 -91.157 149.6916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2108999999998 AuxInfo=1/0/N:20,24,22,21,18,15,19,16,14,13,12,23,17,9,11,7,8,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1,23.1/rA:41OO1O1NN2NC3C3C3C3C3C3CC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4s5;;s2s4s9;s5s9;s7;s1s8;s9;s7;s11;s6s14;s12;s16s17;s12;s15;s18s21;s1s3;s23;s13;s13;s14;s15;s16;s18;s19;s20;s20;s20;s21;s22;s6;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.408684 0.000000 2.310193 7.347695 0.000000 3.209826 2.355603 5.050436 0.000000 3.102525 4.076605 4.914045 2.379128 0.000000 8.326438 5.064189 10.437643 6.133607 5.612591 0.000000 3.495933 2.804438 4.936694 1.437274 3.684543 7.353368 0.000000 2.388302 3.597175 4.213572 1.396970 1.297581 6.363212 2.480260 0.000000 4.869683 2.327009 6.938810 2.443169 2.444036 3.707871 3.757138 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1.412879 9.274753 3.859238 1.413145 0.000000 1.402497 6.595035 1.250846 4.403110 4.544970 9.903742 4.202425 3.714786 6.358534 5.766615 5.814925 5.033509 2.447658 7.733934 3.818004 6.865594 8.546183 5.420776 8.141194 5.975437 4.347028 5.126439 0.000000 2.397425 7.314147 2.471920 5.336356 5.583193 10.614627 5.042354 4.811174 7.196723 6.587584 6.733078 6.001738 3.781369 8.496894 4.261393 7.738094 9.306816 6.214879 8.945645 7.132203 4.594643 5.598280 1.513257 0.000000 2.123974 5.715565 2.796444 3.397459 2.496195 8.138113 3.951223 2.129462 4.769518 4.606047 3.889404 4.618914 1.100329 6.145622 4.466331 4.788120 6.747284 5.586736 6.144394 4.867816 5.474833 5.963857 2.771622 4.152576 0.000000 2.124731 4.972641 2.573665 2.745746 3.280499 8.509537 2.648993 2.193566 4.844358 4.142884 4.468212 3.050624 1.103426 6.237773 3.226756 5.684241 7.156217 3.844737 6.896909 3.552208 4.002269 4.261866 2.642365 4.048480 1.804499 0.000000 6.906957 2.561508 8.949235 4.090002 4.636979 2.723388 5.069141 4.844447 2.157290 2.674454 3.453002 5.620101 6.328928 1.095846 5.840246 3.931577 2.199111 6.800369 3.464074 5.368983 6.983055 7.405626 8.277915 8.985777 6.888728 6.733002 0.000000 2.767831 3.808660 4.572038 2.662304 4.284547 7.933927 2.164253 3.237298 4.526095 3.488070 4.823351 3.451894 3.407825 5.629195 1.093864 6.123650 6.773383 3.908801 6.967621 4.724913 2.186679 3.439964 3.622196 3.816719 4.440181 3.593256 5.776956 0.000000 5.609322 5.827037 7.273100 4.809203 2.637349 4.624288 6.241563 3.955745 3.436582 4.675249 2.165268 7.086831 4.922161 3.930288 6.979803 1.094252 3.465105 8.454579 2.176644 6.816432 8.369328 9.022965 6.800280 7.687802 4.614182 5.814531 5.025432 6.618475 0.000000 5.964180 4.997868 6.207703 4.656303 6.751507 9.956024 3.420170 5.542664 6.666077 5.299465 7.247178 2.169694 5.448753 7.607588 3.911488 8.623119 8.927056 1.096300 9.362870 2.749629 3.439174 2.175875 6.283217 7.135307 6.320000 4.562070 7.433693 5.005080 9.202730 0.000000 7.676422 6.201334 9.557220 6.125909 4.601077 2.681706 7.570596 5.761977 3.915390 5.392494 3.444540 8.342618 7.023664 3.446538 8.346990 2.164030 2.192001 9.732012 1.096900 7.925082 9.736270 10.359437 8.982952 9.765577 6.924085 7.828648 4.373537 7.986286 2.511167 10.430590 0.000000 6.009536 4.341293 6.477757 4.015223 5.659213 8.522362 3.469042 4.741123 5.484609 4.424922 5.986716 2.170837 4.971142 6.346543 4.641873 7.210813 7.513812 2.657939 7.879781 1.102715 4.883408 4.067967 6.630009 7.806483 5.618147 4.206913 6.295395 5.595960 7.782862 2.394142 8.880275 0.000000 5.779338 2.723620 6.866126 3.031838 4.764013 6.822652 2.930876 4.024399 3.957036 2.931859 4.732302 2.160834 4.779650 4.655683 4.233535 5.932782 5.875988 3.211046 6.414413 1.106057 4.849729 4.435736 6.724026 7.811874 5.495106 4.369577 4.522531 4.997495 6.673866 3.412697 7.440464 1.788938 0.000000 4.821602 3.771009 5.553870 2.798283 3.964641 7.384449 2.842395 3.191866 4.155807 3.360855 4.380399 2.186708 3.569716 5.197443 4.206321 5.571089 6.235828 3.354864 6.377179 1.105837 4.913962 4.569024 5.631455 6.922040 4.093701 3.039819 5.423629 4.928785 6.057271 3.614965 7.354733 1.787988 1.779350 0.000000 4.425870 5.371095 5.213634 4.645602 6.576626 10.140894 3.435440 5.357027 6.758742 5.469925 7.194114 3.955495 5.104275 7.787015 2.176960 8.553860 9.053860 3.442943 9.377975 5.470029 1.095229 2.182875 4.566337 4.451811 6.139230 4.794145 7.717528 2.524249 9.053410 4.346980 10.426322 5.959335 5.919389 5.992523 0.000000 5.785547 5.837094 5.987580 5.367089 7.532125 10.994770 3.905767 6.221298 7.588745 6.150678 8.140945 3.455744 5.912019 8.584113 3.435285 9.564057 9.940662 2.176310 10.363392 4.729910 2.180102 1.095650 5.826429 6.162883 6.900644 5.174305 8.395878 4.352202 10.111800 2.501432 11.449794 4.745666 5.313163 5.485539 2.518449 0.000000 8.942352 5.073530 11.029344 6.394527 6.251414 1.015945 7.516167 6.850415 4.067909 5.059192 4.862106 8.075273 8.351977 2.665963 8.263062 4.560326 2.101283 9.290072 3.376708 7.660597 9.451023 9.917576 10.342681 11.020207 8.706008 8.892828 2.513140 8.070459 5.521751 9.880171 3.695223 8.528952 6.777006 7.572424 10.135830 10.907206 0.000000 9.172457 6.194224 11.212492 6.999911 6.226202 1.015722 8.299248 7.112959 4.552441 5.849991 4.847863 8.951679 8.553817 3.369353 9.067206 4.052273 2.103675 10.264463 2.661719 8.486778 10.363182 10.908124 10.557031 11.264487 8.699845 9.226760 3.735603 8.776322 4.777832 10.894162 2.458040 9.389090 7.725974 8.183015 11.046912 11.950332 1.743786 0.000000 2.882890 7.159592 3.001729 5.389619 6.085007 10.877839 4.828023 5.148127 7.405065 6.607096 7.147051 5.720617 4.220863 8.671603 3.827787 8.263160 9.605662 5.719658 9.401533 7.000778 3.872007 4.901599 2.146630 1.105757 4.803571 4.298199 9.034276 3.468903 8.340465 6.637339 10.285678 7.620600 7.674196 6.961248 3.550555 5.351830 11.189069 11.595228 0.000000 2.499446 7.180571 3.300357 5.304297 5.346757 10.094909 5.227623 4.749552 6.876450 6.414753 6.384025 6.367021 3.980735 8.102364 4.419681 7.288061 8.825749 6.726329 8.439988 7.475857 4.960042 6.121041 2.167980 1.100806 4.330357 4.495526 8.622487 3.725736 7.231628 7.718237 9.214245 8.260078 8.031847 7.249042 4.785277 6.765252 10.521807 10.703595 1.787005 0.000000 3.299546 8.385328 2.671747 6.348657 6.424371 11.588268 6.047138 5.722852 8.195770 7.631694 7.636178 6.913276 4.561382 9.510389 5.299120 8.569320 10.267448 7.049726 9.819422 8.003961 5.510828 6.416470 2.149241 1.100508 4.743610 4.772182 10.037734 4.906315 8.415141 7.902092 10.591116 8.610778 8.747883 7.743963 5.304946 6.877709 12.032450 12.202325 1.787613 1.809408 0.000000 0.3835229 0.1576712 0.1255583 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= 263 263 263 263 263 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 13687 LenP2D= 43133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.13D-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= 264 264 264 264 264 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1084.17634753988 -1083.89323793553 0.283109604341 -1084.48407636334 -0.590838427802 -1084.45459308286 0.029483280473 -1084.59846270021 -0.143869617347 -1084.67314080251 -0.074678102297 -1084.67400670575 -0.000865903245 -1084.67462449450 -0.000617788744 -1084.67469852629 -0.000074031792 -1084.67470356959 -0.000005043307 -1084.67487072605 -0.000167156459 -1084.67488126201 -0.000010535957 -1084.67487467705 0.000006584961 -1084.67488239485 -0.000007717796 -1084.67488266586 -0.000000271018 -1084.67488267038 -0.000000004519 -1084.67488267096 -0.000000000583 -1084.67488267104 -0.000000000072 -1084.67488267105 -0.000000000011 -1084.67488267 19 1.080962887212e+03 -6.535819168327e+03 2.367471636329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06901303e+00 1.86114540e-01 -3.57703784e-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 8 8 8 7 7 7 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 -0.002379075 -0.005546359 -0.032266901 0.017235352 0.053052351 -0.020600830 0.015943316 0.003756916 0.040013241 0.000116886 0.006549550 -0.002425859 -0.017211565 -0.014902253 0.004246734 0.013985842 -0.006478594 0.004282346 0.000467756 -0.008804037 -0.009456087 0.020562858 -0.010770490 0.002926180 0.007112674 0.008570315 -0.004922400 -0.030073909 -0.031205965 0.013941966 0.007726789 -0.018268485 0.008840281 -0.003554154 0.009492695 0.022124921 -0.015654185 0.023862991 0.033105278 0.006783826 0.009640814 -0.004015319 0.002058823 -0.004871109 -0.012880302 -0.015757387 -0.010609957 0.003878783 -0.032408184 0.023164052 -0.013710192 0.008739433 0.004813024 -0.002201943 0.006380536 -0.024142087 0.011661965 -0.003254541 0.001140478 0.005761815 0.006153203 -0.000625303 -0.010446793 0.010224214 0.006479177 -0.001196907 0.002401358 -0.012434280 -0.033303031 0.004795605 -0.003638241 -0.001692411 -0.002861189 -0.000833887 0.003777428 0.007083118 0.004407118 0.002914849 0.004245189 0.005086093 -0.001810618 -0.004118550 -0.003735206 -0.002538957 0.003909155 -0.003707340 0.002026159 -0.000646161 0.002397787 0.005857855 -0.005650990 -0.002750591 0.000661189 0.002962143 0.002841251 0.002089405 -0.007836659 -0.000606481 0.000758772 -0.004858373 -0.006119262 0.004502399 0.002963069 -0.000416564 -0.005505233 0.005568897 0.003536916 -0.000748302 -0.002274095 0.003023070 -0.001607832 -0.004055478 -0.000163991 -0.000314805 -0.002901637 0.002473779 -0.007294014 -0.005583423 -0.001826221 -0.005746100 0.003659514 -0.001831670 0.001313270 0.053052351 0.012422492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1084.69825046233 -1084.69826382929 -0.000013366964 -1084.69826373930 0.000000089987 -1084.69826387450 -0.000000135196 -1084.69826390106 -0.000000026563 -1084.69826390363 -0.000000002563 -1084.69826390373 -0.000000000102 -1084.69826390378 -0.000000000052 -1084.69826390378 0.000000000000 -1084.69826390 9 1.079504220159e+03 -6.512277497211e+03 2.356764617160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 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. Fock matrices will be formed incrementally for 20 cycles. (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 -18.807204 -18.760715 -18.736448 -14.062783 -14.021857 -14.001503 -10.030469 -10.006270 -9.987012 -9.966032 -9.961879 -9.950021 -9.942522 -9.925477 -9.925210 -9.918160 -9.914018 -9.912263 -9.912007 -9.910685 -9.909325 -9.908830 -9.908779 -9.892901 -1.006858 -0.957189 -0.930522 -0.903184 -0.855580 -0.842059 -0.779646 -0.770633 -0.715962 -0.706850 -0.701182 -0.682871 -0.677492 -0.648096 -0.627227 -0.602783 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AuxInfo=1/0/N:20,24,22,21,18,15,19,16,14,13,12,23,17,9,11,7,8,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1,23.1/rA:41OO1O1NN2NC3C3C3C3C3C3CC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4s5;;s2s4s9;s5s9;s7;s1s8;s9;s7;s11;s6s14;s12;s16s17;s12;s15;s18s21;s1s3;s23;s13;s13;s14;s15;s16;s18;s19;s20;s20;s20;s21;s22;s6;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000063279 EM64L-G09RevD.01 7-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H17N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2108999999998 0 1 AuxInfo=1/0/N:20,24,22,21,18,15,19,16,14,13,12,23,17,9,11,7,8,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1,23.1/rA:41OO1O1NN2NC3C3C3C3C3C3CC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4s5;;s2s4s9;s5s9;s7;s1s8;s9;s7;s11;s6s14;s12;s16s17;s12;s15;s18s21;s1s3;s23;s13;s13;s14;s15;s16;s18;s19;s20;s20;s20;s21;s22;s6;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19130.inp" -scrdir="/scratch/" chk=000063279-Freq.chk nprocshared=4 mem=3GB #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 000063279 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000143 0.000034 0.122100 0.026921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.954635e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1991.3104080304 274 644 274 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 41 41 41 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 0 306.2108999999998 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1.432058 2.513411 0.000000 4.326058 3.233298 5.205698 2.492293 4.641277 8.039921 1.421286 3.456740 4.571884 3.236688 5.099087 0.000000 1.501167 4.867447 2.730212 2.515008 2.422784 7.890954 2.895844 1.505006 4.302073 3.854318 3.717559 3.678131 0.000000 6.342372 2.899134 8.387918 3.751120 3.767582 2.446601 4.962210 4.207908 1.411490 2.494889 2.475256 5.632741 5.712828 0.000000 3.082859 3.556816 4.522383 2.470281 4.493257 8.179465 1.410507 3.277061 4.651529 3.392769 5.057854 2.472916 3.369792 5.776672 0.000000 5.565714 4.881015 7.409023 4.198143 2.438759 3.730177 5.659236 3.638051 2.452363 3.805908 1.423511 6.492432 4.860520 2.836208 6.444205 0.000000 7.155421 4.314820 9.190291 4.899382 4.264796 1.391908 6.220576 5.045048 2.452392 3.798985 2.863046 6.919089 6.511641 1.417047 7.019763 2.465759 0.000000 5.015396 4.294217 5.508630 3.770323 5.945425 9.327097 2.425659 4.691424 5.911490 4.510613 6.469824 1.417467 4.629641 6.921811 2.815201 7.876392 8.250174 0.000000 6.799460 5.124259 8.732794 5.058585 3.721914 2.450734 6.494114 4.793581 2.818501 4.295606 2.452189 7.270066 6.129629 2.455180 7.287751 1.397830 1.436228 8.652461 0.000000 5.188749 3.386008 5.984086 2.934952 4.652132 7.612386 2.561723 3.734225 4.425010 3.345333 4.942950 1.515146 4.155909 5.357692 3.863817 6.210638 6.547377 2.554627 6.898932 0.000000 4.021640 4.547175 4.893129 3.768547 5.839405 9.445744 2.442368 4.573310 5.977133 4.630246 6.442656 2.860330 4.406000 7.040227 1.411260 7.840145 8.334660 2.447730 8.668483 4.375032 0.000000 4.897471 4.855151 5.371321 4.271441 6.454431 9.964200 2.810149 5.150767 6.509869 5.084508 7.045337 2.469272 4.941883 7.539383 2.439882 8.468495 8.880851 1.412879 9.274753 3.859239 1.413144 0.000000 1.402497 6.595036 1.250846 4.403110 4.544970 9.903742 4.202425 3.714787 6.358535 5.766615 5.814925 5.033510 2.447658 7.733934 3.818005 6.865595 8.546184 5.420776 8.141194 5.975438 4.347028 5.126439 0.000000 2.397425 7.314147 2.471919 5.336356 5.583192 10.614626 5.042354 4.811173 7.196723 6.587584 6.733077 6.001737 3.781368 8.496894 4.261393 7.738094 9.306816 6.214878 8.945645 7.132202 4.594642 5.598280 1.513256 0.000000 2.123975 5.715565 2.796445 3.397459 2.496195 8.138112 3.951222 2.129462 4.769517 4.606047 3.889403 4.618913 1.100329 6.145621 4.466331 4.788119 6.747284 5.586736 6.144393 4.867816 5.474833 5.963856 2.771623 4.152576 0.000000 2.124731 4.972641 2.573664 2.745746 3.280499 8.509537 2.648993 2.193566 4.844359 4.142885 4.468212 3.050624 1.103426 6.237773 3.226756 5.684241 7.156217 3.844738 6.896910 3.552208 4.002269 4.261866 2.642365 4.048479 1.804499 0.000000 6.906957 2.561508 8.949234 4.090002 4.636979 2.723388 5.069141 4.844447 2.157289 2.674454 3.453001 5.620102 6.328928 1.095846 5.840246 3.931577 2.199110 6.800369 3.464073 5.368984 6.983054 7.405626 8.277915 8.985776 6.888728 6.733002 0.000000 2.767830 3.808659 4.572038 2.662304 4.284546 7.933926 2.164252 3.237297 4.526096 3.488070 4.823351 3.451894 3.407824 5.629194 1.093864 6.123650 6.773383 3.908801 6.967621 4.724913 2.186679 3.439964 3.622196 3.816718 4.440181 3.593256 5.776956 0.000000 5.609323 5.827037 7.273100 4.809204 2.637350 4.624288 6.241563 3.955745 3.436583 4.675249 2.165268 7.086832 4.922162 3.930288 6.979803 1.094251 3.465106 8.454579 2.176644 6.816432 8.369328 9.022965 6.800281 7.687802 4.614183 5.814532 5.025432 6.618475 0.000000 5.964180 4.997868 6.207703 4.656303 6.751507 9.956024 3.420171 5.542665 6.666077 5.299466 7.247179 2.169694 5.448753 7.607588 3.911489 8.623120 8.927056 1.096301 9.362870 2.749629 3.439173 2.175875 6.283218 7.135307 6.320000 4.562071 7.433694 5.005080 9.202731 0.000000 7.676421 6.201334 9.557220 6.125909 4.601077 2.681706 7.570595 5.761977 3.915390 5.392493 3.444540 8.342618 7.023664 3.446538 8.346989 2.164030 2.192001 9.732011 1.096900 7.925083 9.736270 10.359437 8.982952 9.765576 6.924085 7.828648 4.373537 7.986285 2.511166 10.430590 0.000000 6.009536 4.341294 6.477757 4.015223 5.659214 8.522362 3.469042 4.741123 5.484609 4.424922 5.986716 2.170837 4.971143 6.346543 4.641873 7.210814 7.513812 2.657939 7.879781 1.102715 4.883408 4.067968 6.630010 7.806483 5.618147 4.206913 6.295396 5.595960 7.782862 2.394143 8.880275 0.000000 5.779338 2.723621 6.866126 3.031839 4.764014 6.822652 2.930877 4.024400 3.957036 2.931860 4.732302 2.160834 4.779651 4.655684 4.233536 5.932783 5.875988 3.211046 6.414414 1.106057 4.849729 4.435736 6.724027 7.811874 5.495106 4.369578 4.522531 4.997495 6.673867 3.412698 7.440464 1.788938 0.000000 4.821601 3.771009 5.553869 2.798282 3.964641 7.384449 2.842395 3.191866 4.155807 3.360856 4.380399 2.186708 3.569716 5.197443 4.206321 5.571089 6.235828 3.354864 6.377179 1.105838 4.913962 4.569023 5.631455 6.922039 4.093700 3.039819 5.423629 4.928784 6.057271 3.614966 7.354733 1.787988 1.779350 0.000000 4.425869 5.371094 5.213634 4.645602 6.576625 10.140893 3.435440 5.357026 6.758743 5.469925 7.194113 3.955495 5.104274 7.787014 2.176960 8.553860 9.053860 3.442943 9.377975 5.470030 1.095230 2.182875 4.566337 4.451810 6.139230 4.794145 7.717527 2.524249 9.053410 4.346981 10.426321 5.959335 5.919390 5.992522 0.000000 5.785547 5.837094 5.987579 5.367089 7.532125 10.994770 3.905768 6.221298 7.588745 6.150679 8.140945 3.455745 5.912019 8.584113 3.435285 9.564057 9.940662 2.176310 10.363392 4.729910 2.180102 1.095650 5.826429 6.162883 6.900644 5.174305 8.395878 4.352202 10.111801 2.501432 11.449794 4.745667 5.313163 5.485539 2.518449 0.000000 8.942351 5.073530 11.029344 6.394527 6.251414 1.015945 7.516167 6.850416 4.067909 5.059191 4.862106 8.075273 8.351977 2.665963 8.263062 4.560326 2.101283 9.290072 3.376708 7.660598 9.451022 9.917576 10.342681 11.020207 8.706008 8.892829 2.513140 8.070459 5.521751 9.880171 3.695223 8.528952 6.777007 7.572424 10.135830 10.907206 0.000000 9.172457 6.194224 11.212492 6.999911 6.226203 1.015722 8.299248 7.112960 4.552441 5.849991 4.847863 8.951680 8.553817 3.369353 9.067206 4.052274 2.103675 10.264463 2.661719 8.486778 10.363182 10.908124 10.557032 11.264487 8.699845 9.226761 3.735603 8.776322 4.777832 10.894163 2.458040 9.389090 7.725975 8.183016 11.046912 11.950332 1.743786 0.000000 2.882890 7.159591 3.001729 5.389619 6.085007 10.877839 4.828023 5.148127 7.405065 6.607097 7.147051 5.720617 4.220862 8.671602 3.827787 8.263161 9.605662 5.719657 9.401533 7.000778 3.872007 4.901599 2.146630 1.105757 4.803572 4.298199 9.034276 3.468902 8.340465 6.637339 10.285678 7.620600 7.674197 6.961248 3.550555 5.351830 11.189069 11.595229 0.000000 2.499446 7.180571 3.300356 5.304297 5.346756 10.094909 5.227622 4.749552 6.876450 6.414754 6.384025 6.367021 3.980735 8.102364 4.419681 7.288061 8.825749 6.726328 8.439988 7.475858 4.960042 6.121041 2.167980 1.100806 4.330358 4.495526 8.622487 3.725735 7.231629 7.718237 9.214245 8.260078 8.031848 7.249042 4.785276 6.765251 10.521807 10.703595 1.787005 0.000000 3.299546 8.385327 2.671747 6.348657 6.424370 11.588268 6.047137 5.722852 8.195771 7.631694 7.636178 6.913276 4.561382 9.510389 5.299120 8.569320 10.267448 7.049726 9.819422 8.003962 5.510828 6.416469 2.149240 1.100509 4.743611 4.772181 10.037734 4.906314 8.415142 7.902092 10.591116 8.610778 8.747884 7.743963 5.304945 6.877709 12.032450 12.202325 1.787613 1.809408 0.000000 C18H17N3O3 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 0 306.2108999999998 AuxInfo=1/0/N:20,24,22,21,18,15,19,16,14,13,12,23,17,9,11,7,8,10,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1,23.1/rA:41OO1O1NN2NC3C3C3C3C3C3CC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4s5;;s2s4s9;s5s9;s7;s1s8;s9;s7;s11;s6s14;s12;s16s17;s12;s15;s18s21;s1s3;s23;s13;s13;s14;s15;s16;s18;s19;s20;s20;s20;s21;s22;s6;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3835229 0.1576712 0.1255583 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= 15931 NPrTT= 82365 LenC2= 13687 LenP2D= 43133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.13D-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= 264 264 264 264 264 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1084.21757766498 -1084.31651195937 -0.098934294395 -1084.39452744884 -0.078015489469 -1083.80102061170 0.593506837140 -1084.66998851385 -0.868967902150 -1084.68858480292 -0.018596289075 -1084.69727170478 -0.008686901851 -1084.69814614053 -0.000874435750 -1084.69822983560 -0.000083695074 -1084.69824763370 -0.000017798102 -1084.69819109599 0.000056537714 -1084.69819939284 -0.000008296856 -1084.69818930509 0.000010087749 -1084.69820308971 -0.000013784617 -1084.69820353075 -0.000000441039 -1084.69820353724 -0.000000006490 -1084.69820353799 -0.000000000751 -1084.69820353823 -0.000000000236 -1084.69820353824 -0.000000000008 -1084.69820354 19 1.079504540987e+03 -6.512277924323e+03 2.356764771768e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247600 IEndB= 247600 NGot= 402653184 MDV= 402497575 LenX= 402497575 LenY= 402422058 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 9.27D+02 2.31D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.56D+02 2.70D+00. 123 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 8.81D-01 8.81D-02. 123 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 5.81D-04 3.04D-03. 97 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 8.14D-08 2.98D-05. 14 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 7.69D-12 3.18D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 3.96D-15 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 606 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.319 17.764 211.699 -1.459 -7.119 157.633 653.531 34.052 444.106 16.157 -43.469 313.158 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6925.100S Mon Aug 7 06:54:21 2017 -18.80719 -18.76072 -18.73646 -14.06278 -14.02186 -14.00151 -10.03047 -10.00627 -9.98702 -9.96603 -9.96188 -9.95001 -9.94253 -9.92547 -9.92522 -9.91817 -9.91402 -9.91224 -9.91200 -9.91067 -9.90933 -9.90883 -9.90878 -9.89289 -1.00686 -0.95719 -0.93052 -0.90319 -0.85558 -0.84206 -0.77963 -0.77063 -0.71596 -0.70685 -0.70118 -0.68287 -0.67749 -0.64810 -0.62722 -0.60278 -0.58215 -0.55778 -0.55428 -0.54027 -0.51703 -0.50837 -0.50047 -0.48358 -0.47591 -0.44415 -0.43832 -0.43261 -0.43018 -0.42675 -0.41649 -0.40189 -0.39114 -0.39013 -0.38746 -0.38583 -0.38309 -0.37474 -0.37098 -0.36240 -0.35809 -0.35018 -0.34820 -0.34651 -0.32953 -0.32678 -0.32223 -0.31839 -0.31458 -0.31239 -0.30605 -0.28592 -0.25955 -0.23914 -0.23475 -0.22843 -0.22806 -0.22407 -0.21603 -0.20997 -0.17898 -0.07580 -0.06959 -0.04645 -0.04605 -0.03798 -0.01200 0.02229 0.04778 0.06807 0.08342 0.08499 0.08667 0.09457 0.09995 0.10590 0.11486 0.12393 0.12682 0.12930 0.13317 0.13614 0.14075 0.14424 0.15075 0.15467 0.15935 0.16073 0.16218 0.16965 0.17119 0.17620 0.18093 0.18646 0.19437 0.20270 0.21028 0.21719 0.22145 0.22775 0.24506 0.24815 0.25145 0.25414 0.26259 0.26750 0.26808 0.27151 0.27383 0.27604 0.28176 0.28929 0.29725 0.30639 0.30936 0.31582 0.32243 0.32826 0.33573 0.33840 0.34548 0.35279 0.35652 0.36218 0.36388 0.36817 0.37153 0.37479 0.38635 0.38695 0.39296 0.40031 0.40422 0.40705 0.41415 0.41723 0.42197 0.42557 0.42999 0.43566 0.43952 0.45164 0.46050 0.46200 0.47850 0.48778 0.49427 0.49749 0.50289 0.51143 0.51714 0.52423 0.53044 0.53930 0.54485 0.56750 0.58075 0.59273 0.60715 0.61468 0.62190 0.62475 0.63128 0.64761 0.65260 0.65755 0.66860 0.68313 0.69032 0.70403 0.72216 0.72495 0.73229 0.75119 0.76345 0.78196 0.79911 0.80634 0.82795 0.84737 0.85877 0.86377 0.89157 0.89884 0.90111 0.91319 0.92580 0.93278 0.95025 0.95436 0.96235 0.98108 0.98579 0.99928 1.00657 1.02183 1.03723 1.04094 1.06261 1.07898 1.08947 1.09732 1.11545 1.11833 1.13358 1.14280 1.14743 1.16150 1.17625 1.18964 1.20700 1.22255 1.23546 1.28349 1.30404 1.31959 1.35344 1.38474 1.40929 1.45021 1.48486 1.50295 1.55860 1.63393 1.73706 1.76033 22.28179 22.36463 22.36858 22.46694 22.51126 22.54810 22.57125 22.57860 22.59840 22.61682 22.62422 22.64012 22.66622 22.67694 22.68509 22.71721 22.78182 22.78610 31.47990 31.54655 31.56374 41.50506 41.51895 41.58940 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 O O O N N N 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 -0.262034 -0.243265 -0.244376 -0.349760 -0.011764 -0.698134 0.313437 0.084823 0.228284 0.100690 0.009819 0.354912 -0.402436 -0.550324 -0.310166 -0.337305 0.534728 -0.400243 -0.408473 -0.828406 -0.249584 -0.229724 0.319542 -0.754793 0.269614 0.260696 0.267318 0.258655 0.257833 0.234160 0.224160 0.225905 0.274759 0.229478 0.230158 0.227824 0.316696 0.310733 0.248377 0.250174 0.248012 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N N C C C C C C C C C C C C C C C C C C -0.262034 -0.243265 -0.244376 -0.349760 -0.011764 -0.070705 0.313437 0.084823 0.228284 0.100690 0.009819 0.354912 0.127874 -0.283006 -0.051511 -0.079472 0.534728 -0.166083 -0.184313 -0.098264 -0.019426 -0.001900 0.319542 -0.008229 0.00000 -1.32158455e+00 1.01300048e-01 -5.00818150e-01 3.60319471e+02 1.77644519e+01 2.11699487e+02 -1.45895381e+00 -7.11872582e+00 1.57632821e+02 -13.4185 -4.3658 -0.0008 -0.0006 -0.0004 4.1136 8.6516 30.6500 35.6257 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2801 30.3245 35.4183 38.9466 48.0926 52.5740 68.7638 99.6946 136.2417 140.7285 161.1378 164.7365 178.4754 190.4042 217.5533 226.7635 231.4307 303.7067 319.1861 335.1895 366.6790 377.8322 383.5636 416.5653 423.4885 428.9220 455.2551 459.7014 480.7309 514.1230 531.7597 543.8882 556.8291 566.6865 578.4393 585.8507 621.0574 649.5668 679.5851 691.2267 709.7952 721.2581 751.0681 776.9105 789.9193 798.3277 836.8976 842.9146 854.9092 872.5642 907.5738 913.8005 926.9820 950.8620 967.4102 981.8193 988.4295 990.2337 994.8767 1011.4441 1035.0859 1042.7015 1044.7568 1048.1186 1077.8070 1115.5589 1131.4195 1174.5885 1183.0573 1192.0457 1195.3131 1210.3484 1231.9935 1254.8262 1282.7649 1288.6051 1307.5810 1339.1954 1358.8511 1373.8380 1381.9139 1397.6416 1403.7728 1433.3939 1447.7505 1453.8843 1457.4354 1462.8301 1466.8965 1477.5036 1485.5350 1494.3835 1547.9676 1560.1889 1589.7605 1606.9011 1614.1273 1636.6126 1647.7353 1650.4132 2979.1931 3004.7571 3035.0731 3058.5945 3091.3995 3099.6737 3115.8291 3124.9968 3125.4187 3138.0625 3140.1927 3142.5132 3155.4795 3167.0627 3171.1139 3564.3007 3704.5590 7.1671 5.4362 5.2516 4.3662 1.0279 3.8136 5.1001 5.1416 1.1643 4.3850 5.3294 5.6266 3.0914 6.9788 4.5831 3.9435 5.8364 3.0500 3.5805 3.8748 3.9896 3.5490 1.1514 1.4681 2.8012 2.9827 3.8458 3.5164 4.7456 4.0080 5.1556 7.3522 4.1728 4.4980 4.9978 3.7939 5.2684 5.4028 6.4763 6.8155 5.2334 3.4195 1.9367 2.1689 3.8860 4.8485 1.6549 5.6334 6.2298 1.3306 1.6105 4.9908 3.9316 1.4062 1.3612 2.3025 1.6028 1.3309 1.9581 4.2084 1.6606 1.6578 1.9783 1.5869 3.2091 1.7911 1.4327 1.0602 2.4517 1.9423 1.9791 2.4905 1.7344 3.0477 1.7375 1.6984 2.7522 3.6103 1.6928 7.9869 1.2626 1.2412 6.5351 2.1019 1.1189 1.0608 1.0558 3.9937 1.0638 1.4814 1.7535 4.1302 9.7745 7.0855 6.5664 11.4961 6.6364 2.4755 2.0184 4.8230 1.0372 1.0385 1.0593 1.0974 1.0990 1.0936 1.1053 1.0862 1.0894 1.0901 1.1025 1.0918 1.0953 1.0956 1.0992 1.0451 1.1041 0.0002 0.0029 0.0039 0.0039 0.0014 0.0062 0.0142 0.0301 0.0127 0.0512 0.0815 0.0900 0.0580 0.1491 0.1278 0.1195 0.1842 0.1658 0.2149 0.2565 0.3160 0.2985 0.0998 0.1501 0.2960 0.3233 0.4696 0.4378 0.6462 0.6242 0.8589 1.2814 0.7623 0.8511 0.9852 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