Gaussian 09 GINC-KIMIK2035 CBGUSER 000178853 EM64L-G09RevD.01 13-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 344.2356999999997 0 1 AuxInfo=1/0/N:26,24,27,25,23,21,22,15,16,18,19,12,13,17,10,9,8,11,7,14,20,6,5,3,4,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:47OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s7;s6s8;s9;s9;s1s3s8;s10;s10;;s12s17;s13s17;s2s4s11;s15;s16;s21s22;s17;s1;s25;s2;s12;s13;s15;s16;s18;s19;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11147.inp" -scrdir="/scratch/" chk=000178853.chk nprocshared=4 mem=7GB #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 000178853 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 15 15 16 16 17 17 17 18 19 21 21 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 14 25 20 27 14 20 6 7 9 11 8 10 11 14 12 13 15 16 20 18 28 19 29 21 30 22 31 18 19 24 32 33 23 34 23 35 36 37 38 39 26 40 41 42 43 44 45 46 47 1.3758 1.4316 1.3751 1.4317 1.2499 1.2485 1.344 1.3665 1.396 1.3357 1.3763 1.4428 1.4077 1.4339 1.3882 1.3882 1.3948 1.3948 1.436 1.395 1.0869 1.3949 1.087 1.395 1.0875 1.3948 1.0875 1.3947 1.3949 1.4913 1.0868 1.0866 1.3948 1.086 1.3949 1.0861 1.086 1.0954 1.0953 1.0945 1.5139 1.0953 1.0954 1.0935 1.095 1.095 1.094 1.0939 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 14 20 6 6 7 5 5 5 8 7 7 11 5 5 12 7 7 15 6 6 8 9 9 18 9 9 19 1 1 3 10 10 21 10 10 22 18 18 19 12 12 17 13 13 17 2 2 4 15 15 23 16 16 23 21 21 22 17 17 17 37 37 38 1 1 1 26 26 40 25 25 25 42 42 43 2 2 2 45 45 46 1 2 5 5 5 6 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 25 27 7 9 9 11 8 10 10 11 14 14 12 13 13 15 16 16 8 20 20 18 28 28 19 29 29 3 8 8 21 30 30 22 31 31 19 24 24 17 32 32 17 33 33 4 11 11 23 34 34 23 35 35 22 36 36 37 38 39 38 39 39 26 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 117.6598 117.5752 113.9788 119.4519 126.5693 103.1205 105.5734 124.1635 130.2631 104.619 126.1642 129.2168 119.5306 119.5237 120.9457 120.0374 119.9623 120.0003 112.7083 119.4803 127.8114 119.5309 121.1668 119.3024 119.532 121.1643 119.3037 122.4144 112.3743 125.2112 120.0031 120.9184 119.0784 120.0011 120.904 119.0949 120.0088 120.0029 119.9883 119.9921 119.31 120.6978 119.9905 119.3106 120.6987 122.5843 112.2848 125.1308 119.9931 119.9995 120.0074 119.9995 120.0093 119.9912 120.0028 119.9949 120.0023 111.1448 111.1536 110.0758 106.9801 108.6931 108.6916 109.0108 109.3292 109.3169 109.8834 109.8754 109.4086 110.9708 110.6115 110.5612 108.9006 108.8314 106.8511 110.0951 110.0996 108.1757 110.6822 108.8658 108.8649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 25 25 14 14 14 27 27 20 20 20 7 9 6 6 9 9 6 6 7 7 5 5 5 5 10 10 5 5 8 8 7 7 14 14 7 7 11 11 5 5 13 13 5 5 12 12 7 7 16 16 7 7 15 15 6 6 8 8 9 9 28 28 9 9 29 29 10 10 30 30 10 10 31 31 19 19 24 24 18 18 24 24 18 18 18 19 19 19 15 15 34 34 16 16 35 35 1 1 1 40 40 40 41 41 41 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 25 14 14 25 25 25 20 20 27 27 27 6 6 7 7 7 7 9 9 9 9 11 11 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 18 18 18 18 19 19 19 19 24 24 24 24 24 24 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 3 8 26 40 41 4 11 45 46 47 11 11 8 10 8 10 12 13 12 13 8 20 11 14 11 14 15 16 15 16 6 20 6 20 1 3 1 3 18 28 18 28 19 29 19 29 21 30 21 30 22 31 22 31 2 4 2 4 17 32 17 32 17 33 17 33 23 34 23 34 23 35 23 35 12 32 12 32 13 33 13 33 37 38 39 37 38 39 22 36 22 36 21 36 21 36 42 43 44 42 43 44 42 43 44 0.0044 -179.9489 179.9967 -59.8663 59.8769 -0.009 -179.9442 61.1506 -61.149 -180.0 0.0079 179.9963 -0.0183 179.9665 179.9942 -0.0209 -89.9773 89.9911 90.0095 -90.0221 0.0058 179.9728 0.0198 -179.9895 -179.9637 0.027 -89.9819 90.0641 89.999 -89.9551 -0.0167 -179.9803 179.993 0.0294 -30.0535 149.9948 149.9349 -30.0169 179.9757 -0.0033 0.0078 -179.9712 -179.9668 0.0009 0.0011 179.9688 -179.951 0.0042 0.003 179.9582 179.9541 -0.0201 0.0 -179.9741 -0.0214 -179.9547 179.94 0.0067 -0.0134 -179.9041 179.966 0.0753 -0.0045 179.8878 -179.9728 -0.0805 -0.0046 179.9601 -179.9606 0.0041 -0.0014 -179.9917 179.9732 -0.0171 0.0101 179.8993 -179.9797 -0.0905 -0.0011 -179.8919 179.9886 0.0979 -149.4209 -30.3821 90.1004 30.5893 149.6281 -89.8893 0.0032 179.9782 -179.9615 0.0135 -0.0003 -179.9752 179.9901 0.0151 -179.6294 -58.6464 59.5087 60.576 -178.441 -60.2859 -59.8547 61.1283 179.2834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 282 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 17245 LenP2D= 52991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.26D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 59 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00074 0.00328 0.00416 0.00455 0.00656 0.00927 0.01208 0.01341 0.01655 0.01904 0.02008 0.02022 0.02078 0.02101 0.02139 0.02141 0.02151 0.02156 0.02157 0.02158 0.02160 0.02173 0.02178 0.02208 0.02224 0.02234 0.02258 0.02286 0.02376 0.02413 0.02839 0.04051 0.04759 0.05327 0.05541 0.05645 0.05749 0.05792 0.06138 0.07152 0.07309 0.10186 0.10751 0.11146 0.13426 0.14594 0.15026 0.15480 0.15771 0.15946 0.15962 0.15975 0.15990 0.16002 0.16002 0.16007 0.16014 0.16021 0.16029 0.16068 0.16082 0.16100 0.16203 0.19221 0.20653 0.21403 0.21945 0.21999 0.22151 0.22328 0.22964 0.23607 0.24046 0.24439 0.24852 0.24890 0.25029 0.25118 0.25207 0.25475 0.25745 0.26167 0.28383 0.31003 0.32411 0.32838 0.33503 0.33964 0.34181 0.34186 0.34237 0.34264 0.34308 0.34330 0.34353 0.34384 0.34488 0.34557 0.34612 0.35051 0.35171 0.35201 0.35209 0.35260 0.35276 0.35290 0.35751 0.36403 0.37433 0.39242 0.40613 0.41355 0.42241 0.42346 0.42493 0.42650 0.43825 0.43911 0.44834 0.46175 0.46432 0.46526 0.46776 0.46808 0.47248 0.48099 0.48597 0.49791 0.50990 0.53781 0.54747 0.57550 0.82799 0.84797 RFO step: Lambda=-7.41994524D-09. 1 2 0.00064873 0.00000034 0.00000020 0.00000003 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 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.64180 2.83024 2.63070 2.80155 2.36668 2.37139 2.63028 2.65610 2.72273 2.57866 2.66672 2.79953 2.71228 2.80630 2.66998 2.67354 2.68288 2.68760 2.80096 2.66660 2.06611 2.66082 2.06611 2.66874 2.06626 2.66446 2.07002 2.67909 2.68436 2.86911 2.07135 2.07225 2.67210 2.07051 2.67403 2.06991 2.07055 2.08870 2.08512 2.09195 2.88173 2.08809 2.08738 2.08874 2.08513 2.08638 2.08435 2.08489 2.07620 2.01069 2.00575 1.96597 2.05132 2.26439 1.82139 1.83965 2.15503 2.28040 1.84792 2.24143 2.18185 2.11469 2.06911 2.09867 2.11006 2.09400 2.07904 1.94964 2.12615 2.20300 2.08391 2.10312 2.09613 2.08622 2.07951 2.11736 2.14790 1.95466 2.18061 2.09868 2.07936 2.10513 2.10214 2.08867 2.09233 2.05814 2.11626 2.10862 2.12047 2.07751 2.08514 2.11875 2.07974 2.08469 2.15778 1.95410 2.17129 2.10073 2.08740 2.09506 2.09767 2.08874 2.09677 2.08807 2.09825 2.09685 1.94507 1.94761 1.93834 1.88421 1.86826 1.87684 1.86416 1.88999 1.88336 1.96726 1.96697 1.88893 1.91505 1.93489 1.93872 1.89016 1.88857 1.89515 1.92391 1.92476 1.82572 1.90485 1.94287 1.94090 0.00904 -3.12814 3.10247 -1.05758 0.98335 -0.02862 3.10728 1.03214 -1.07237 3.12243 0.00231 3.09076 0.00969 -3.00836 -3.07061 0.19452 -2.46851 0.63263 0.60929 -2.57276 -0.01364 -3.06042 -0.01699 -2.99743 2.98869 0.00825 -2.28103 0.87528 1.01781 -2.10907 0.01984 3.06155 3.00735 -0.23413 -1.03119 2.11492 2.29997 -0.83711 3.12394 -0.00911 0.02349 -3.10956 -3.11853 0.00800 -0.01702 3.10952 -3.13624 0.00027 -0.00924 3.12727 3.13261 0.00254 0.00547 -3.12459 -0.50291 2.63294 2.74793 -0.39940 -0.01455 3.13930 3.11854 -0.01079 0.00130 -3.13935 -3.12490 0.01763 0.00536 -3.13472 -3.13107 0.01204 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-0.00001 0.00000 0.00000 0.00005 0.00005 0.00002 0.00002 -0.00063 -0.00055 -0.00054 -0.00067 -0.00059 -0.00058 -0.00069 -0.00062 -0.00060 2.64174 2.83026 2.63072 2.80153 2.36667 2.37140 2.63029 2.65615 2.72268 2.57868 2.66667 2.79950 2.71228 2.80638 2.67000 2.67354 2.68285 2.68764 2.80094 2.66660 2.06612 2.66080 2.06611 2.66877 2.06626 2.66442 2.07001 2.67910 2.68436 2.86910 2.07134 2.07226 2.67207 2.07051 2.67406 2.06991 2.07055 2.08869 2.08512 2.09196 2.88174 2.08809 2.08738 2.08875 2.08512 2.08638 2.08436 2.08489 2.07620 2.01069 2.00574 1.96595 2.05136 2.26438 1.82139 1.83966 2.15508 2.28036 1.84793 2.24143 2.18186 2.11463 2.06916 2.09868 2.10999 2.09407 2.07904 1.94965 2.12620 2.20295 2.08391 2.10306 2.09619 2.08621 2.07950 2.11738 2.14793 1.95466 2.18058 2.09869 2.07938 2.10510 2.10212 2.08865 2.09235 2.05815 2.11626 2.10860 2.12046 2.07754 2.08512 2.11875 2.07975 2.08468 2.15777 1.95412 2.17128 2.10072 2.08738 2.09508 2.09768 2.08874 2.09675 2.08807 2.09827 2.09684 1.94506 1.94762 1.93835 1.88422 1.86822 1.87685 1.86415 1.89002 1.88330 1.96724 1.96699 1.88894 1.91504 1.93496 1.93864 1.89020 1.88855 1.89517 1.92392 1.92476 1.82572 1.90484 1.94287 1.94090 0.00913 -3.12807 3.10333 -1.05671 0.98422 -0.02864 3.10729 1.03212 -1.07238 3.12241 0.00229 3.09078 0.00970 -3.00857 -3.07064 0.19428 -2.46829 0.63284 0.60955 -2.57251 -0.01362 -3.06049 -0.01699 -2.99745 2.98894 0.00848 -2.28121 0.87512 1.01735 -2.10950 0.01982 3.06164 3.00735 -0.23402 -1.03225 2.11383 2.29889 -0.83822 3.12402 -0.00906 0.02357 -3.10951 -3.11861 0.00798 -0.01711 3.10948 -3.13620 0.00029 -0.00922 3.12727 3.13262 0.00253 0.00550 -3.12458 -0.50191 2.63396 2.74881 -0.39849 -0.01457 3.13931 3.11855 -0.01076 0.00135 -3.13933 -3.12491 0.01760 0.00534 -3.13476 -3.13108 0.01201 0.00215 -3.13539 3.13221 -0.00533 -0.00087 3.12838 -3.12276 0.00649 0.00755 -3.13496 3.12953 -0.01298 -2.33530 -0.22737 1.86657 0.82656 2.93450 -1.25475 0.00239 3.14053 -3.14071 -0.00257 -0.00612 3.13892 3.13140 -0.00674 -3.12681 -1.03976 1.06905 1.08281 -3.11332 -1.00452 -1.06163 1.02543 3.13424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.003715 0.000649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.600664e-08 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 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 15 15 16 16 17 17 17 18 19 21 21 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 14 25 20 27 14 20 6 7 9 11 8 10 11 14 12 13 15 16 20 18 28 19 29 21 30 22 31 18 19 24 32 33 23 34 23 35 36 37 38 39 26 40 41 42 43 44 45 46 47 1.398 1.4977 1.3921 1.4825 1.2524 1.2549 1.3919 1.4055 1.4408 1.3646 1.4112 1.4814 1.4353 1.485 1.4129 1.4148 1.4197 1.4222 1.4822 1.4111 1.0933 1.408 1.0933 1.4122 1.0934 1.41 1.0954 1.4177 1.4205 1.5183 1.0961 1.0966 1.414 1.0957 1.415 1.0953 1.0957 1.1053 1.1034 1.107 1.5249 1.105 1.1046 1.1053 1.1034 1.1041 1.103 1.1033 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 14 20 6 6 7 5 5 5 8 7 7 11 5 5 12 7 7 15 6 6 8 9 9 18 9 9 19 1 1 3 10 10 21 10 10 22 18 18 19 12 12 17 13 13 17 2 2 4 15 15 23 16 16 23 21 21 22 17 17 17 37 37 38 1 1 1 26 26 40 25 25 25 42 42 43 2 2 2 45 45 46 1 2 5 5 5 6 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 25 27 7 9 9 11 8 10 10 11 14 14 12 13 13 15 16 16 8 20 20 18 28 28 19 29 29 3 8 8 21 30 30 22 31 31 19 24 24 17 32 32 17 33 33 4 11 11 23 34 34 23 35 35 22 36 36 37 38 39 38 39 39 26 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 115.204 114.9211 112.6416 117.5321 129.7401 104.3579 105.4041 123.4743 130.6572 105.8783 128.4247 125.0111 121.1629 118.5513 120.2449 120.8974 119.9772 119.1202 111.7062 121.8192 126.2224 119.3994 120.4997 120.0991 119.5315 119.1471 121.3156 123.0657 111.994 124.9397 120.2457 119.1386 120.615 120.4435 119.6717 119.8815 117.9225 121.2529 120.815 121.494 119.0327 119.4696 121.3955 119.1605 119.444 123.6316 111.9617 124.4058 120.3628 119.5993 120.0379 120.1877 119.676 120.1359 119.6378 120.221 120.1409 111.4441 111.5899 111.0587 107.9572 107.0435 107.5348 106.8082 108.2883 107.9087 112.7155 112.699 108.2275 109.7243 110.8609 111.0807 108.2984 108.207 108.5843 110.2321 110.2803 104.6063 109.1401 111.3183 111.2054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 25 25 14 14 14 27 27 20 20 20 7 9 6 6 9 9 6 6 7 7 5 5 5 5 10 10 5 5 8 8 7 7 14 14 7 7 11 11 5 5 13 13 5 5 12 12 7 7 16 16 7 7 15 15 6 6 8 8 9 9 28 28 9 9 29 29 10 10 30 30 10 10 31 31 19 19 24 24 18 18 24 24 18 18 18 19 19 19 15 15 34 34 16 16 35 35 1 1 1 40 40 40 41 41 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 14 14 25 25 25 20 20 27 27 27 6 6 7 7 7 7 9 9 9 9 11 11 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 18 18 18 18 19 19 19 19 24 24 24 24 24 24 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 3 8 26 40 41 4 11 45 46 47 11 11 8 10 8 10 12 13 12 13 8 20 11 14 11 14 15 16 15 16 6 20 6 20 1 3 1 3 18 28 18 28 19 29 19 29 21 30 21 30 22 31 22 31 2 4 2 4 17 32 17 32 17 33 17 33 23 34 23 34 23 35 23 35 12 32 12 32 13 33 13 33 37 38 39 37 38 39 22 36 22 36 21 36 21 36 42 43 44 42 43 44 42 43 0.5178 -179.2291 177.7585 -60.5947 56.3419 -1.6398 178.0343 59.137 -61.442 178.9019 0.1325 177.0876 0.5551 -172.3666 -175.9331 11.1452 -141.4349 36.2468 34.9098 -147.4085 -0.7815 -175.3491 -0.9735 -171.7402 171.2394 0.4728 -130.6933 50.1499 58.3162 -120.8405 1.1369 175.414 172.3083 -13.4146 -59.083 121.1757 131.7783 -47.9629 178.9888 -0.5218 1.3461 -178.1646 -178.6788 0.4585 -0.9751 178.1622 -179.6931 0.0152 -0.5292 179.1791 179.4851 0.1457 0.3134 -179.0261 -28.8146 150.8565 157.4449 -22.884 -0.8335 179.8689 178.6792 -0.6184 0.0748 -179.8718 -179.0433 1.0101 0.3072 -179.6065 -179.3968 0.6896 0.1271 -179.6429 179.4651 -0.3049 -0.0489 179.2457 -178.9281 0.3665 0.4319 -179.6217 179.3162 -0.7374 -133.8271 -13.0524 106.9196 47.326 168.1008 -71.9272 0.1372 179.9396 -179.9496 -0.1471 -0.3537 179.8437 179.4153 -0.3873 -179.117 -59.5419 61.2832 62.0784 -178.3465 -57.5215 -60.787 58.788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2356999999997 AuxInfo=1/0/N:26,24,27,25,23,21,22,15,16,18,19,12,13,17,10,9,8,11,7,14,20,6,5,3,4,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:47OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s7;s6s8;s9;s9;s1s3s8;s10;s10;;s12s17;s13s17;s2s4s11;s15;s16;s21s22;s17;s1;s25;s2;s12;s13;s15;s16;s18;s19;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.739655 0.000000 2.301897 4.560869 0.000000 4.333779 2.301873 2.650361 0.000000 4.125661 3.934733 4.536812 4.481089 0.000000 4.553354 2.617095 4.358763 3.560266 1.343953 0.000000 2.842062 4.481765 3.611634 4.306187 1.366453 2.272898 0.000000 2.334665 3.693358 2.384328 3.018845 2.184275 2.284215 1.376260 0.000000 5.268362 4.929278 5.897898 5.809776 1.396028 2.366459 2.467624 3.546901 0.000000 2.882782 5.923665 4.325983 5.576554 2.482520 3.643990 1.442756 2.557778 3.009263 0.000000 3.649474 2.334634 3.094050 2.384165 2.098909 1.335741 2.203112 1.407714 3.431956 3.628183 0.000000 5.861938 5.612631 6.772286 6.583237 2.405491 3.215710 3.322829 4.392148 1.388198 3.654545 4.274726 0.000000 6.118693 5.612031 6.587323 6.582720 2.405415 3.215729 3.322827 4.392001 1.388208 3.654948 4.274721 2.415812 0.000000 1.375804 4.532644 1.249919 3.079203 3.581101 3.674048 2.505800 1.433865 4.898710 3.155345 2.567102 5.688354 5.688135 0.000000 3.136833 6.730665 5.064120 6.334535 3.345676 4.489412 2.457960 3.426986 3.666476 1.394782 4.487283 3.809288 4.510993 3.832700 0.000000 3.592459 6.729450 4.812535 6.332907 3.345244 4.488924 2.457063 3.425652 3.666631 1.394820 4.486412 4.511081 3.809942 3.830965 2.415870 0.000000 7.790794 7.308033 8.638227 8.516343 4.172489 4.972652 5.106229 6.300673 2.776461 5.138096 6.166395 2.415903 2.415981 7.603096 5.432314 5.433115 0.000000 7.134044 6.790475 8.115421 7.924879 3.679210 4.464694 4.589552 5.735692 2.404636 4.695915 5.607389 1.395036 2.789748 7.023291 4.750207 5.329887 1.394720 0.000000 7.346470 6.789808 7.961634 7.924316 3.679072 4.464571 4.589506 5.735505 2.404568 4.696251 5.607264 2.789725 1.394931 7.023056 5.329527 4.751158 1.394936 2.416020 0.000000 4.436181 1.375062 3.201482 1.248494 3.472616 2.394631 3.609387 2.553900 4.723021 5.004451 1.436012 5.496490 5.496262 3.194740 5.814670 5.813537 7.366699 6.800943 6.800616 0.000000 3.995630 8.106334 6.084770 7.626593 4.610182 5.822804 3.736124 4.705392 4.713894 2.416040 5.837298 4.760396 5.338408 4.913693 1.394977 2.789754 5.978343 5.425398 5.939173 7.164599 0.000000 4.362391 8.105141 5.876913 7.625084 4.609675 5.822235 3.735352 4.704256 4.713826 2.415890 5.836449 5.338450 4.760583 4.912212 2.789639 1.394794 5.978924 5.939417 5.425991 7.163506 2.415983 0.000000 4.534309 8.712449 6.439723 8.195817 5.126457 6.385579 4.232432 5.228071 5.158328 2.789677 6.406021 5.445601 5.445606 5.372502 2.415914 2.415956 6.233645 5.982479 5.982601 7.751313 1.394778 1.394919 0.000000 9.206320 8.683638 10.118286 9.985919 5.663800 6.431549 6.570615 7.786476 4.267772 6.487082 7.647614 3.781746 3.781676 9.073731 6.671362 6.672238 1.491311 2.499879 2.499881 8.820374 7.026398 7.027104 7.197626 0.000000 1.431598 6.817302 2.718732 5.073696 5.550343 5.920256 4.255166 3.662891 6.686775 4.129840 4.906120 7.260401 7.490808 2.402284 4.219360 4.603150 9.163232 8.509785 8.707197 5.461682 4.762792 5.105867 5.178546 10.555333 0.000000 2.398642 8.056355 4.207134 6.458469 6.289372 6.875455 4.971262 4.719034 7.237284 4.455087 6.028139 7.620292 8.063882 3.686918 4.119698 4.890587 9.459204 8.757245 9.145907 6.740192 4.262131 5.011193 4.715486 10.759699 1.513936 0.000000 6.785418 1.431655 5.309091 2.718836 5.365849 4.047572 5.854104 4.935740 6.340752 7.288635 3.662919 6.977494 6.976384 5.542268 8.074806 8.073086 8.630013 8.117174 8.116040 2.400631 9.451708 9.450058 10.068938 9.962306 7.703947 9.014287 0.000000 5.573690 5.490341 6.589517 6.334873 2.654114 3.300743 3.381298 4.279725 2.161093 3.775401 4.178955 1.086940 3.405460 5.486471 3.655744 4.876673 3.396173 2.147509 3.876608 5.320402 4.690941 5.693953 5.615360 4.646095 6.934118 7.242586 6.807411 0.000000 6.046119 5.489181 6.245866 6.333840 2.653988 3.300742 3.381281 4.279413 2.161164 3.776112 4.178891 3.405540 1.087045 5.486016 4.876940 3.656468 3.396388 3.876736 2.147516 5.319914 5.694130 4.691063 5.615412 4.646110 7.358485 8.054288 6.805308 4.311542 0.000000 3.244192 6.464539 5.149995 6.124723 3.405929 4.377640 2.694334 3.467422 3.786299 2.164874 4.367243 3.653154 4.876094 3.914697 1.087461 3.407481 5.600795 4.678104 5.684769 5.602783 2.145474 3.877000 3.395127 6.847251 4.339550 4.242311 7.764314 3.195616 5.369177 0.000000 4.000427 6.461988 4.699200 6.121539 3.404829 4.376407 2.692628 3.464884 3.786204 2.164802 4.365381 4.876024 3.653850 3.911616 3.407433 1.087517 5.601863 5.685204 4.679310 5.600442 3.877173 2.145534 3.395339 6.848480 4.988280 5.514516 7.760845 5.368648 3.196381 4.316510 0.000000 7.759713 7.475715 8.869625 8.627633 4.550235 5.272577 5.394636 6.503994 3.385992 5.439403 6.377664 2.147447 3.876455 7.746963 5.250545 6.163745 2.161920 1.086766 3.405514 7.521793 5.827121 6.661650 6.508382 2.718786 9.100567 9.235190 8.755188 2.459014 4.963468 5.026968 6.625020 0.000000 8.105693 7.474547 8.617312 8.626658 4.549972 5.272309 5.394538 6.503669 3.385816 5.439922 6.377409 3.876305 2.147255 7.746569 6.163481 5.251772 2.162019 3.405367 1.086639 7.521200 6.661450 5.827974 6.508630 2.718667 9.427921 9.884635 8.753223 4.963212 2.458931 6.624630 5.028617 4.311265 0.000000 4.621838 8.824537 6.828314 8.330688 5.420450 6.593108 4.609892 5.513508 5.463443 3.400184 6.611425 5.270075 6.176956 5.660014 2.154159 3.875787 6.509833 5.835157 6.665762 7.897098 1.086034 3.400208 2.154064 7.448222 5.241182 4.486685 10.146274 5.052211 6.637215 2.466519 4.963199 6.049691 7.424815 0.000000 5.178598 8.822906 6.496925 8.328653 5.419847 6.592437 4.609029 5.512138 5.463359 3.400183 6.610413 6.177056 5.270231 5.658168 3.875735 2.154149 6.510559 6.666111 5.835819 7.895698 3.400134 1.086096 2.154070 7.449101 5.787669 5.699953 10.143888 6.637099 5.052222 4.963086 2.466827 7.425163 6.050670 4.297062 0.000000 5.434614 9.798187 7.384748 9.242342 6.190440 7.462506 5.318388 6.295547 6.136115 3.875632 7.489725 6.341177 6.341097 6.358528 3.400021 3.400064 6.922487 6.734266 6.734329 8.827817 2.153866 2.154071 1.085956 7.733361 5.901094 5.231719 11.152485 6.516839 6.516749 4.289328 4.289587 7.179378 7.179544 2.480810 2.480838 0.000000 9.557650 9.285201 10.466934 10.504181 6.144481 6.984224 6.953611 8.205900 4.773485 6.743266 8.156217 4.523066 4.025892 9.443755 7.011049 6.702070 2.145305 3.362069 2.655869 9.364298 7.230900 6.931601 7.192436 1.095361 10.868348 11.052237 10.579222 5.461778 4.716630 7.338978 6.803404 3.700582 2.471859 7.705312 7.199132 7.640804 0.000000 9.440797 9.284734 10.553242 10.504275 6.144800 6.983995 6.954406 8.206501 4.773759 6.744525 8.156228 4.025741 4.523675 9.444624 6.702427 7.013775 2.145386 2.655306 3.362867 9.364112 6.932698 7.234047 7.194849 1.095323 10.755089 10.822051 10.578827 4.716147 5.462679 6.802808 7.341978 2.470583 3.701597 7.199963 7.708915 7.643525 1.760770 0.000000 9.894362 8.739821 10.641331 10.251928 6.126125 6.701083 7.175747 8.300432 4.755796 7.269419 7.984958 4.265676 4.264560 9.649002 7.513681 7.513910 2.131340 3.016025 3.014485 9.043583 7.980159 7.980239 8.203422 1.094530 11.278101 11.569933 9.934082 5.087507 5.085943 7.611934 7.612016 3.136807 3.134017 8.409104 8.408965 8.782726 1.779412 1.779365 0.000000 2.070581 7.117477 2.692835 5.295331 5.923950 6.283254 4.617177 4.003446 7.065159 4.462090 5.241492 7.798693 7.701404 2.684643 4.789311 4.627721 9.538963 9.024348 8.940388 5.748854 5.241259 5.093983 5.382948 10.928000 1.095340 2.149361 7.965898 7.600274 7.421066 5.101775 4.828139 9.701428 9.561723 5.833638 5.597294 6.058920 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3.1549 0.9983 6.7595 -154.8640 -139.0310 -143.3021 -4.7450 -6.0583 0.2291 -9.1316 6.7014 2.4302 -4.7450 -6.0583 0.2291 160.2765 -19.8295 -7.7466 -63.3968 4.7928 27.1237 19.6788 2.3956 -1.5299 0.0527 -7480.6845 -4909.6171 -692.9737 -290.3998 -88.2795 398.9095 -26.1376 14.3096 -22.7456 -1988.7767 -1331.2363 -1017.5110 -1.1445 -20.7168 24.1039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2356999999997 AuxInfo=1/0/N:26,24,27,25,23,21,22,15,16,18,19,12,13,17,10,9,8,11,7,14,20,6,5,3,4,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:47OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s7;s6s8;s9;s9;s1s3s8;s10;s10;;s12s17;s13s17;s2s4s11;s15;s16;s21s22;s17;s1;s25;s2;s12;s13;s15;s16;s18;s19;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.581243 0.000000 2.330956 4.472504 0.000000 3.955581 2.334048 3.155181 0.000000 4.369418 4.130049 4.549196 4.561375 0.000000 4.638741 2.792648 4.388340 3.603579 1.391886 0.000000 3.123556 4.607183 3.596321 4.378179 1.405550 2.327914 0.000000 2.390536 3.727836 2.429838 3.072744 2.240685 2.317496 1.411165 0.000000 5.635483 5.164581 5.949338 5.895156 1.440804 2.422245 2.576982 3.658339 0.000000 3.404436 6.060269 4.263686 5.689967 2.543076 3.732726 1.481448 2.628729 3.154569 0.000000 3.621209 2.382906 3.158302 2.423563 2.177471 1.364570 2.271496 1.435276 3.534913 3.728722 0.000000 5.970573 6.417754 6.737955 6.866518 2.485763 3.639331 3.148772 4.421416 1.412891 3.189594 4.596299 0.000000 6.816759 5.218210 6.775523 6.463016 2.454794 2.865912 3.750921 4.632851 1.414776 4.409606 4.166185 2.451848 0.000000 1.397983 4.446134 1.252395 3.114251 3.693262 3.733384 2.607967 1.485028 5.080979 3.299550 2.590573 5.725163 6.074912 0.000000 3.094583 6.977335 4.630439 6.184258 3.692660 4.794874 2.523949 3.325120 4.279714 1.419717 4.596099 3.984395 5.631751 3.574505 0.000000 4.642688 6.779286 5.108120 6.744677 3.137865 4.395676 2.514535 3.700995 3.317995 1.422219 4.618855 3.312387 4.310595 4.369892 2.450207 0.000000 8.325698 7.568959 8.762392 8.610738 4.285784 5.059584 5.313657 6.493950 2.845450 5.428432 6.311170 2.468061 2.466643 7.889983 6.352533 5.101962 0.000000 7.365349 7.501427 8.114125 8.162407 3.767162 4.791130 4.534906 5.810721 2.438217 4.449628 5.883041 1.411104 2.818369 7.126525 5.175306 4.282616 1.417713 0.000000 8.059313 6.509563 8.143862 7.824709 3.745450 4.235276 4.967738 5.970019 2.438844 5.385616 5.553252 2.820553 1.408043 7.406594 6.519258 5.091277 1.420505 2.431839 0.000000 4.227465 1.392105 3.350017 1.254887 3.604979 2.488321 3.712515 2.602146 4.873648 5.136334 1.482204 5.974749 5.301680 3.175739 5.878702 6.049091 7.538306 7.212754 6.666660 0.000000 4.181476 8.338884 5.704033 7.547651 4.900060 6.098939 3.816882 4.675203 5.249460 2.455579 5.963265 4.715256 6.549185 4.774089 1.412238 2.823299 6.899212 5.670679 7.257306 7.257771 0.000000 5.424196 8.172398 6.094511 8.010298 4.498006 5.790508 3.810558 4.947718 4.503375 2.458218 5.979470 4.167538 5.458745 5.392125 2.827646 1.409971 5.774349 4.875534 6.012423 7.394357 2.445547 0.000000 5.239086 8.870690 6.360114 8.367236 5.231357 6.522222 4.323509 5.350457 5.347312 2.842125 6.553476 4.797859 6.480699 5.567393 2.452069 2.448840 6.643923 5.539532 7.039637 7.925865 1.414014 1.415036 0.000000 9.798738 8.953694 10.272213 10.085731 5.803821 6.535903 6.812258 8.010241 4.363665 6.824341 7.811022 3.861893 3.856710 9.399079 7.669021 6.384739 1.518268 2.559008 2.555893 9.002125 8.064229 6.860889 7.694534 0.000000 1.497699 6.606507 2.736210 4.717421 5.832496 6.040677 4.559147 3.765889 7.105618 4.658214 4.913495 7.414937 8.270070 2.445543 4.148640 5.763818 9.781865 8.796199 9.520862 5.256459 4.924731 6.340740 5.982180 11.246109 0.000000 2.426818 7.791700 4.228017 5.829544 6.647327 6.998441 5.362633 4.806915 7.788661 5.231331 5.990157 7.846619 9.067456 3.720511 4.333551 6.387532 10.296458 9.169456 10.223689 6.405962 4.865240 6.754965 6.092327 11.700275 1.524948 0.000000 6.528831 1.482516 5.284251 2.728528 5.594185 4.247868 6.006801 4.993602 6.612454 7.453772 3.741939 7.846684 6.600595 5.452146 8.284997 8.216972 8.927292 8.905404 7.834486 2.423855 9.658637 9.598345 10.254062 10.266513 7.355962 8.541104 0.000000 5.352087 6.708986 6.457556 6.780660 2.728935 3.964292 2.921270 4.201354 2.181670 2.692386 4.655064 1.093336 3.444913 5.347082 3.149536 3.097641 3.454372 2.175782 3.913713 6.049676 3.851402 3.812970 4.144001 4.733644 6.748557 7.019979 8.118391 0.000000 6.891384 4.478876 6.501098 6.011639 2.654180 2.579096 3.963870 4.561447 2.168816 4.847623 3.844281 3.435332 1.093340 5.966653 6.146322 4.789729 3.462062 3.911477 2.185923 4.785251 7.157677 6.035863 7.116066 4.740465 8.301537 9.244368 5.810019 4.339268 0.000000 2.474928 6.769517 4.419208 5.690218 3.914844 4.809178 2.731217 3.174372 4.671523 2.173224 4.434105 4.427682 6.058932 3.266445 1.093416 3.438128 6.883504 5.681512 7.016676 5.562713 2.182375 3.920993 3.445727 8.227858 3.539555 3.555296 7.979531 3.528645 6.520679 0.000000 5.233866 6.411240 5.274582 6.731433 2.945236 4.087477 2.724931 3.849029 2.989667 2.182897 4.484443 3.311998 3.675110 4.681505 3.443210 1.095406 4.697006 4.168024 4.463872 5.885396 3.918658 2.174141 3.440293 5.981428 6.397877 7.189532 7.861641 3.453153 4.038449 4.342690 0.000000 7.838162 8.471238 8.819057 8.968907 4.648524 5.737178 5.226798 6.538450 3.427087 4.917186 6.747138 2.166552 3.914419 7.769815 5.392909 4.746190 2.177235 1.096109 3.428847 8.093545 5.675680 5.071429 5.527717 2.766099 9.219929 9.429869 9.868063 2.491413 5.007431 5.894542 4.813865 0.000000 8.975670 6.855854 8.868689 8.417603 4.618525 4.897497 5.888057 6.791150 3.428985 6.372108 6.230650 3.917102 2.165590 8.225126 7.558628 6.002788 2.179860 3.428693 1.096587 7.212468 8.295009 6.912064 8.012640 2.759509 10.426823 11.199885 8.089522 5.010229 2.510794 8.063260 5.263695 4.340131 0.000000 4.492277 9.107140 6.270220 8.103982 5.811807 6.956739 4.695105 5.412554 6.184537 3.445248 6.733874 5.556537 7.522943 5.338721 2.173353 3.918960 7.761401 6.464460 8.204691 7.948165 1.095666 3.439910 2.179675 8.872360 5.005164 4.615231 10.369939 4.597596 8.153446 2.510316 5.014320 6.343866 9.262464 0.000000 6.431226 8.832552 6.887347 8.855532 5.202185 6.470756 4.684909 5.824906 5.033589 3.447783 6.757492 4.718937 5.774419 6.294679 3.922961 2.171881 5.912875 5.190829 6.164229 8.166501 3.440093 1.095348 2.181383 6.846851 7.304072 7.764602 10.267397 4.544770 6.338737 5.016272 2.498019 5.364455 6.961041 4.348107 0.000000 6.154740 9.959121 7.304906 9.425438 6.303702 7.607944 5.419194 6.427825 6.331648 3.937813 7.646015 5.681371 7.416425 6.562684 3.444934 3.441535 7.355355 6.259921 7.860336 9.010245 2.181657 2.181720 1.095689 8.268953 6.748340 6.722768 11.339389 5.030405 8.087752 4.352366 4.344794 6.108589 8.809379 2.513976 2.515143 0.000000 10.375159 9.309274 10.658640 10.589061 6.295586 6.991739 7.314342 8.501652 4.880243 7.306170 8.274968 4.567989 4.165229 9.875931 8.253416 6.690579 2.180330 3.364303 2.804985 9.452173 8.603977 7.125388 8.087334 1.105294 11.804497 12.347148 10.614816 5.493808 4.910329 8.897049 6.150660 3.652576 2.676601 9.468913 6.956971 8.622120 0.000000 10.026128 9.729889 10.698417 10.679439 6.304291 7.183471 7.157001 8.433601 4.882111 6.968834 8.392667 4.084503 4.641448 9.762947 7.652716 6.502522 2.180708 2.678327 3.467474 9.653339 7.880873 6.776490 7.471206 1.103401 11.439159 11.769366 11.076092 4.767869 5.611408 8.235554 6.247120 2.434534 3.817133 8.606647 6.737729 7.931775 1.786388 0.000000 10.328792 9.096357 10.811328 10.312112 6.273338 6.836087 7.381778 8.490864 4.865982 7.547828 8.150491 4.443319 4.264646 9.923230 8.370699 7.251663 2.176803 3.208706 2.960214 9.233547 8.860383 7.817663 8.606979 1.107011 11.802998 12.243614 10.325830 5.310089 5.059295 8.824929 6.854111 3.399869 2.970911 9.634635 7.874686 9.218082 1.778877 1.782973 0.000000 2.121952 6.999817 2.699010 5.295757 6.104670 6.397407 4.777855 4.086419 7.350905 4.693008 5.301233 7.688665 8.469899 2.711081 4.266592 5.582916 9.996316 9.045967 9.712732 5.721537 4.855925 6.040595 5.723514 11.450668 1.104970 2.201769 7.790432 7.063990 8.477647 3.915349 6.190753 9.482347 10.594624 4.992298 6.913711 6.420434 11.926699 11.637860 12.087178 0.000000 2.116756 6.296486 2.642586 4.221803 6.243782 6.208511 5.095703 4.052375 7.599160 5.451027 4.955326 8.047468 8.676214 2.673752 5.095227 6.576111 10.359873 9.451153 9.985529 4.977072 5.975554 7.274718 7.016666 11.850511 1.104593 2.201276 6.844547 7.455896 8.590622 4.440859 7.098827 9.945479 10.838848 6.087376 8.221125 7.815553 12.404779 12.118727 12.347481 1.790149 0.000000 3.399280 8.616824 4.864307 6.560213 7.702161 8.012508 6.402680 5.787043 8.864464 6.235972 6.942893 8.933156 10.128756 4.578504 5.324240 7.318798 11.380391 10.251002 11.298224 7.242990 5.706653 7.596601 6.874872 12.782128 2.164466 1.105315 9.261964 8.101557 10.274125 4.607384 8.120020 10.495515 12.266136 5.356954 8.563364 7.403781 13.415076 12.838366 13.339613 2.555853 2.547181 0.000000 2.673383 7.645911 4.636072 5.613380 6.638368 6.902407 5.473843 4.887366 7.756188 5.507673 5.926633 7.779163 9.043612 3.985503 4.604293 6.787551 10.229229 9.089162 10.181281 6.256727 5.272436 7.253031 6.597258 11.619766 2.177463 1.103405 8.335207 6.935576 9.240586 3.648223 7.577777 9.329300 11.164049 4.997615 8.309094 7.275063 12.338629 11.693563 12.076384 3.114478 2.550981 1.790267 0.000000 2.691506 8.247979 4.675572 6.470883 6.526504 7.090335 5.197640 4.931667 7.532813 4.777003 6.234413 7.427991 8.864947 4.022647 3.685882 5.846718 9.881070 8.687631 9.933450 6.876936 3.974895 6.028911 5.214631 11.231934 2.180727 1.104062 9.139233 6.533458 9.153701 3.008334 6.750379 8.854500 10.946326 3.598313 7.031294 5.761705 11.877530 11.214643 11.830748 2.547370 3.116693 1.789766 1.792471 0.000000 6.427491 2.132001 4.918147 2.685251 6.102507 4.842601 6.305551 5.151391 7.241179 7.686832 4.092676 8.476620 7.311316 5.322949 8.467246 8.446447 9.691251 9.607915 8.602067 2.707327 9.807688 9.787197 10.409278 11.071647 7.061215 8.323861 1.102992 8.678770 6.513472 8.152861 8.121662 10.563662 8.885640 10.492067 10.454594 11.474684 11.391096 11.857082 11.204195 7.419351 6.446457 8.945112 8.201282 8.995312 0.000000 6.638165 2.132821 5.703478 2.736833 5.934965 4.600385 6.330335 5.299437 6.938667 7.789980 4.083364 8.067805 7.021590 5.737443 8.491124 8.686474 9.221151 9.127168 8.219431 2.725000 9.892598 10.058566 10.607163 10.544989 7.446367 8.496151 1.103275 8.267461 6.333472 8.061189 8.429714 10.033809 8.523166 10.526032 10.800002 11.696576 10.987180 11.320040 10.528707 8.018372 6.886831 9.210666 8.153991 9.141361 1.797721 0.000000 7.488792 2.055829 6.168306 3.793979 6.052871 4.680483 6.644977 5.769497 6.907943 8.091981 4.438409 8.201845 6.668312 6.352537 9.032963 8.728612 8.993888 9.143131 7.804444 3.303433 10.391277 10.126305 10.889243 10.251192 8.365857 9.574972 1.098676 8.602106 5.776650 8.808835 8.255080 10.149137 7.910112 11.160611 10.716524 11.973462 10.521105 11.133433 10.254671 8.749510 7.889131 10.313881 9.387339 10.132938 1.817911 1.816920 0.000000 0.2166850 0.1459210 0.0936361 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= 297 297 297 298 298 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 16942 LenP2D= 51786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.70D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 296 297 297 297 297 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1220.49277300897 -1219.74213084587 0.750642163098 -1220.63796869106 -0.895837845189 -1221.00545630375 -0.367487612689 -1221.01439922591 -0.008942922159 -1221.02633905497 -0.011939829060 -1221.02742300392 -0.001083948954 -1221.02767058169 -0.000247577770 -1221.02770187985 -0.000031298162 -1221.02771641094 -0.000014531090 -1221.02771858905 -0.000002178107 -1221.02770760579 0.000010983261 -1221.02771492081 -0.000007315026 -1221.02771116932 0.000003751490 -1221.02771543842 -0.000004269095 -1221.02771559937 -0.000000160946 -1221.02771560793 -0.000000008568 -1221.02771560810 -0.000000000165 -1221.02771560829 -0.000000000191 -1221.02771560828 0.000000000008 -1221.02771561 20 1.217157037208e+03 -7.712885511983e+03 2.843027121514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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. 2.31893326e+00 1.24123686e+00 3.92752925e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 7 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 1 0.026523286 0.001512975 0.012625079 0.027846852 -0.002450967 0.000735829 -0.007134243 0.005837569 -0.005790627 -0.010985310 -0.004433642 0.003081705 0.009914438 0.012088081 -0.001249167 0.009776853 -0.025693747 0.003161733 0.002582691 0.005940346 0.002694074 -0.002563008 -0.000366885 0.002508633 0.013083596 0.001735557 -0.000174667 0.005046913 0.001357771 -0.000084141 -0.018318265 -0.012329986 -0.003575652 0.002167507 0.000603508 0.015683844 0.003555028 -0.001442301 -0.015400794 -0.027570923 -0.002388360 -0.010699947 0.002453070 0.003052085 0.012635651 0.001694831 0.000476095 -0.012231725 0.014848082 0.001763370 0.000380416 -0.004864823 0.000301489 0.008262245 -0.004075701 -0.000686547 -0.008457935 -0.025760519 -0.010618979 0.000411306 0.001090455 0.003673269 0.009529545 0.001855481 0.004828010 -0.009757672 0.004168773 0.012259188 -0.001272748 0.008027250 0.003820016 0.000030143 -0.019214557 0.015743129 -0.001030941 0.009453074 0.000105602 0.002702013 -0.011559186 -0.011571427 0.000085791 -0.005692615 -0.000170851 0.003008296 -0.005467538 -0.000545132 -0.003289462 -0.002668000 -0.004000171 0.003343482 -0.001901114 -0.004682800 -0.003552581 0.004138966 0.000563520 0.004458968 0.004506900 0.000009974 -0.004258415 0.000836037 0.003282165 0.005552296 0.001242484 0.002518430 -0.005803763 0.002395369 0.006439317 -0.000379136 0.003707869 -0.000107878 -0.005078344 0.003323525 0.000547402 0.005335718 0.005850272 -0.006062187 0.000568369 -0.005138417 -0.002022012 -0.006617747 -0.007013685 -0.004904895 -0.000581389 -0.005839759 0.003387906 -0.000432107 0.000118403 -0.000376289 0.006721428 0.003996312 0.003904924 -0.003632296 -0.007667895 0.000042874 -0.003540368 -0.007978158 0.000426047 0.003014537 0.007209400 -0.001365561 0.000360525 0.027846852 0.008005124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1221.06537399012 -1221.06538927837 -0.000015288257 -1221.06538913840 0.000000139973 -1221.06538932330 -0.000000184899 -1221.06538933515 -0.000000011846 -1221.06538934121 -0.000000006063 -1221.06538934137 -0.000000000157 -1221.06538934135 0.000000000017 -1221.06538934132 0.000000000033 -1221.06538934 9 1.215192339206e+03 -7.590847171565e+03 2.783095852737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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 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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 45 H 1S 2S 46 H 1S 2S 47 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13243 0.85923 0.95262 0.90904 1.12383 1.10474 1.17810 0.34245 0.29508 0.37505 1.13242 0.85924 0.95508 0.89591 1.17459 1.00094 1.23364 0.37824 0.17951 0.44012 1.13255 0.85912 0.97789 0.86552 1.13027 1.17027 1.06972 0.30663 0.41113 0.29896 1.13255 0.85913 0.97676 0.86712 1.07030 1.26880 1.03154 0.23854 0.43739 0.35556 1.15930 0.83082 0.83401 0.76788 0.98661 0.93884 1.11569 0.16264 0.11358 0.42472 1.16008 0.82987 0.91051 0.85213 0.92302 0.98915 0.90089 0.04488 0.13448 0.27774 1.17433 0.81384 0.75612 0.38051 0.87688 0.86886 0.83590 -0.07136 -0.10712 0.21876 1.17422 0.81382 0.74327 0.51261 0.89800 0.89537 0.85131 -0.02780 -0.05301 0.24220 1.17434 0.81409 0.76314 0.31714 0.78894 0.92514 0.87350 -0.08735 -0.05321 0.05202 1.17431 0.81387 0.75032 0.44728 0.84963 0.88670 0.88012 0.08899 -0.10625 -0.08570 1.17429 0.81381 0.76219 0.42930 0.86301 0.90375 0.84092 -0.01166 0.05524 0.23626 1.17436 0.81403 0.75414 0.53053 0.92457 0.88024 0.81760 0.06599 0.16732 0.20259 1.17437 0.81403 0.75370 0.55457 0.93165 0.87195 0.81526 0.09350 0.16219 0.21613 1.17457 0.81376 0.79419 0.30496 0.87889 0.78675 0.78925 0.08769 0.11636 0.08986 1.17440 0.81394 0.75505 0.56964 0.82817 0.90507 0.87519 0.19284 0.03338 0.22625 1.17439 0.81394 0.75307 0.55365 0.81372 0.92861 0.86537 0.16844 0.11494 0.17169 1.17444 0.81405 0.75957 0.39284 0.90176 0.85871 0.80634 -0.12238 -0.08953 0.05617 1.17439 0.81405 0.75182 0.55679 0.91665 0.87186 0.82351 0.12379 0.16366 0.21338 1.17439 0.81405 0.75069 0.56277 0.91613 0.87560 0.82170 0.06373 0.17381 0.19694 1.17456 0.81379 0.79863 0.25888 0.88068 0.82025 0.75991 0.08980 0.07246 0.14477 1.17441 0.81413 0.75406 0.52944 0.81659 0.92057 0.86963 0.14988 0.09611 0.11531 1.17441 0.81414 0.75480 0.52746 0.82454 0.90567 0.87625 0.21250 -0.01112 0.15334 1.17443 0.81415 0.75629 0.53942 0.81425 0.92881 0.85574 0.16137 0.13572 0.05891 1.17419 0.81433 0.72332 0.73194 0.87014 0.93318 0.92933 0.14528 0.24861 0.23603 1.17444 0.81422 0.75080 0.59948 0.75806 0.86835 0.94870 0.08722 0.10110 0.11198 1.17422 0.81436 0.72567 0.68657 0.92697 0.90275 0.89080 0.21482 0.18120 0.16281 1.17437 0.81432 0.75208 0.67053 0.83708 0.81469 0.97826 0.12375 0.13392 0.20111 0.51389 0.21922 0.51028 0.21098 0.51147 0.21368 0.51528 0.22864 0.51581 0.24873 0.51521 0.24981 0.51583 0.25382 0.51564 0.25246 0.51553 0.25214 0.50829 0.26237 0.51096 0.26295 0.50658 0.25557 0.51311 0.25880 0.51182 0.24819 0.50727 0.27878 0.50846 0.25796 0.50945 0.26745 0.50929 0.24491 0.50996 0.24983 0.51322 0.25233 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O N 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 H -0.272569 -0.249699 -0.222057 -0.237692 -0.334086 -0.022757 0.253279 -0.049984 0.432243 0.300732 -0.067113 -0.331368 -0.387360 0.163709 -0.373933 -0.357815 0.448037 -0.409879 -0.349811 0.186263 -0.240133 -0.231978 -0.239088 -0.806336 -0.214359 -0.680161 -0.500119 0.266889 0.278740 0.274849 0.256079 0.235462 0.234984 0.230357 0.231896 0.232338 0.229341 0.226089 0.237848 0.228089 0.239985 0.213956 0.233580 0.223101 0.245799 0.240206 0.234448 0.00000 1.62900001e+00 9.74653887e-01 2.65953690e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1405 2.4773 0.6760 4.8722 -141.1164 -130.5130 -156.4604 -3.0691 -7.2295 7.2459 1.5802 12.1836 -13.7638 -3.0691 -7.2295 7.2459 76.7821 -51.6029 2.6314 -63.8467 -16.2325 18.8867 2.5569 -6.4065 -5.9602 -18.1310 -7998.6323 -4907.5805 -739.7003 -154.1928 139.0329 469.5520 -75.9523 154.1248 -167.0891 -1992.9590 -1574.6281 -1043.6061 62.2978 5.6907 68.4724 0 -1221.0653893 3.288E-9 7.415E-6 1.1748435,9.0582341,-10.2330776,-2.2818158,-5.3749524,5.3871179 C01 [X(C21H20N2O4)] 1.629 0.9746539 0.2659537 @ 0.000001626 -0.000019073 -0.000015484 0.000002012 -0.000007102 0.000000674 0.000001040 -0.000002187 -0.000003405 0.000004480 -0.000000304 -0.000004154 0.000032065 0.000002785 -0.000003436 -0.000014353 -0.000005980 0.000000772 -0.000014141 0.000001656 0.000007613 0.000018483 0.000001510 -0.000001504 -0.000020435 -0.000007488 -0.000005926 -0.000001220 0.000000906 -0.000001496 -0.000001406 0.000005120 0.000002364 0.000011751 0.000003117 0.000009406 0.000007447 -0.000003702 0.000007047 -0.000009770 0.000027220 0.000016612 -0.000000965 -0.000017840 -0.000002493 0.000011139 0.000011451 -0.000010887 0.000004678 0.000000766 -0.000011226 -0.000008006 0.000004891 0.000004512 -0.000002757 0.000001393 0.000004001 -0.000011899 0.000005924 0.000006848 0.000009503 0.000011051 -0.000006542 0.000000121 -0.000018684 -0.000000534 -0.000007804 0.000004551 0.000011228 -0.000001453 0.000011263 0.000005133 0.000001189 0.000010012 -0.000005950 -0.000002896 -0.000004040 0.000008673 -0.000000525 0.000004073 -0.000000813 -0.000007907 -0.000000352 -0.000000653 -0.000000100 -0.000000559 0.000000980 0.000000085 0.000003272 -0.000000779 -0.000001269 -0.000001921 0.000001189 0.000001461 -0.000003781 -0.000003170 0.000000094 -0.000003533 -0.000002022 -0.000000518 -0.000001389 -0.000000819 0.000001521 0.000000183 -0.000000078 0.000003233 -0.000002232 -0.000003875 -0.000002156 -0.000007058 0.000006222 -0.000002632 -0.000006902 -0.000000891 -0.000000143 -0.000009919 0.000000587 -0.000004445 0.000002129 -0.000001434 0.000005401 -0.000002786 0.000001865 0.000003038 0.000006818 -0.000007085 -0.000002753 0.000006607 -0.000002585 0.000004544 -0.000002212 -0.000003463 -0.000001523 0.000001119 0.000001793 -0.000001485 0.000000448 0.000001691 -0.000002350 0.000000780 0.000001497 344.2356999999997 AuxInfo=1/0/N:26,24,27,25,23,21,22,15,16,18,19,12,13,17,10,9,8,11,7,14,20,6,5,3,4,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:47OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s7;s6s8;s9;s9;s1s3s8;s10;s10;;s12s17;s13s17;s2s4s11;s15;s16;s21s22;s17;s1;s25;s2;s12;s13;s15;s16;s18;s19;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000178853 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.2356999999997 0 1 AuxInfo=1/0/N:26,24,27,25,23,21,22,15,16,18,19,12,13,17,10,9,8,11,7,14,20,6,5,3,4,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:47OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s7;s6s8;s9;s9;s1s3s8;s10;s10;;s12s17;s13s17;s2s4s11;s15;s16;s21s22;s17;s1;s25;s2;s12;s13;s15;s16;s18;s19;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3451.inp" -scrdir="/scratch/" chk=000178853-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 000178853 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000113 0.000039 0.118549 0.025172 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.974588e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2371.4935916069 310 728 310 96 96 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2356999999997 AuxInfo=1/0/N:26,24,27,25,23,21,22,15,16,18,19,12,13,17,10,9,8,11,7,14,20,6,5,3,4,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:47OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s7;s6s8;s9;s9;s1s3s8;s10;s10;;s12s17;s13s17;s2s4s11;s15;s16;s21s22;s17;s1;s25;s2;s12;s13;s15;s16;s18;s19;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.581243 0.000000 2.330955 4.472505 0.000000 3.955581 2.334048 3.155181 0.000000 4.369418 4.130050 4.549197 4.561376 0.000000 4.638742 2.792648 4.388340 3.603580 1.391886 0.000000 3.123556 4.607183 3.596320 4.378179 1.405550 2.327914 0.000000 2.390536 3.727836 2.429838 3.072744 2.240686 2.317496 1.411165 0.000000 5.635483 5.164580 5.949338 5.895156 1.440804 2.422244 2.576982 3.658339 0.000000 3.404436 6.060269 4.263686 5.689968 2.543076 3.732725 1.481448 2.628729 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4.718938 5.774419 6.294679 3.922962 2.171881 5.912875 5.190829 6.164230 8.166501 3.440093 1.095349 2.181384 6.846851 7.304072 7.764602 10.267397 4.544770 6.338737 5.016272 2.498019 5.364455 6.961041 4.348108 0.000000 6.154740 9.959121 7.304906 9.425439 6.303702 7.607944 5.419194 6.427825 6.331648 3.937813 7.646016 5.681371 7.416425 6.562684 3.444934 3.441534 7.355354 6.259920 7.860337 9.010246 2.181658 2.181720 1.095689 8.268953 6.748340 6.722768 11.339389 5.030405 8.087752 4.352366 4.344793 6.108588 8.809379 2.513977 2.515142 0.000000 10.375159 9.309274 10.658640 10.589061 6.295585 6.991738 7.314342 8.501652 4.880243 7.306169 8.274968 4.567989 4.165229 9.875930 8.253416 6.690579 2.180331 3.364303 2.804984 9.452172 8.603976 7.125388 8.087334 1.105295 11.804497 12.347147 10.614816 5.493808 4.910329 8.897050 6.150660 3.652576 2.676601 9.468913 6.956971 8.622119 0.000000 10.026127 9.729888 10.698417 10.679439 6.304291 7.183471 7.157001 8.433600 4.882111 6.968833 8.392668 4.084502 4.641448 9.762947 7.652716 6.502522 2.180708 2.678327 3.467474 9.653339 7.880873 6.776489 7.471206 1.103400 11.439159 11.769365 11.076092 4.767869 5.611408 8.235554 6.247119 2.434534 3.817133 8.606646 6.737729 7.931774 1.786388 0.000000 10.328792 9.096357 10.811328 10.312112 6.273338 6.836087 7.381778 8.490864 4.865982 7.547828 8.150492 4.443319 4.264646 9.923230 8.370699 7.251663 2.176804 3.208706 2.960214 9.233547 8.860383 7.817663 8.606980 1.107011 11.802998 12.243613 10.325830 5.310089 5.059295 8.824929 6.854111 3.399870 2.970912 9.634635 7.874687 9.218082 1.778878 1.782973 0.000000 2.121951 6.999817 2.699009 5.295757 6.104670 6.397407 4.777855 4.086418 7.350905 4.693008 5.301233 7.688665 8.469899 2.711081 4.266591 5.582916 9.996316 9.045966 9.712732 5.721537 4.855925 6.040595 5.723514 11.450668 1.104970 2.201768 7.790432 7.063989 8.477647 3.915348 6.190753 9.482347 10.594623 4.992298 6.913711 6.420434 11.926699 11.637860 12.087178 0.000000 2.116755 6.296486 2.642586 4.221803 6.243782 6.208511 5.095703 4.052375 7.599160 5.451027 4.955326 8.047469 8.676213 2.673752 5.095226 6.576111 10.359872 9.451152 9.985530 4.977073 5.975554 7.274717 7.016665 11.850511 1.104593 2.201276 6.844547 7.455896 8.590622 4.440859 7.098827 9.945479 10.838848 6.087377 8.221125 7.815553 12.404779 12.118726 12.347482 1.790148 0.000000 3.399280 8.616824 4.864307 6.560214 7.702162 8.012509 6.402680 5.787043 8.864464 6.235972 6.942894 8.933157 10.128756 4.578505 5.324240 7.318798 11.380390 10.251001 11.298224 7.242991 5.706653 7.596601 6.874871 12.782128 2.164466 1.105315 9.261964 8.101557 10.274125 4.607384 8.120021 10.495515 12.266136 5.356954 8.563364 7.403781 13.415076 12.838366 13.339613 2.555853 2.547182 0.000000 2.673383 7.645911 4.636071 5.613380 6.638368 6.902407 5.473843 4.887366 7.756188 5.507672 5.926633 7.779163 9.043612 3.985503 4.604292 6.787551 10.229228 9.089162 10.181281 6.256727 5.272436 7.253031 6.597257 11.619766 2.177464 1.103405 8.335207 6.935575 9.240586 3.648222 7.577777 9.329300 11.164049 4.997615 8.309094 7.275063 12.338629 11.693562 12.076383 3.114478 2.550981 1.790268 0.000000 2.691506 8.247979 4.675572 6.470884 6.526504 7.090335 5.197641 4.931667 7.532813 4.777003 6.234414 7.427991 8.864947 4.022648 3.685882 5.846718 9.881070 8.687631 9.933450 6.876937 3.974895 6.028910 5.214630 11.231934 2.180728 1.104063 9.139234 6.533457 9.153702 3.008333 6.750380 8.854500 10.946326 3.598312 7.031294 5.761705 11.877530 11.214642 11.830748 2.547370 3.116694 1.789767 1.792472 0.000000 6.427491 2.132001 4.918147 2.685251 6.102508 4.842601 6.305551 5.151391 7.241178 7.686832 4.092676 8.476620 7.311315 5.322948 8.467245 8.446447 9.691250 9.607915 8.602067 2.707327 9.807688 9.787196 10.409277 11.071647 7.061215 8.323861 1.102992 8.678770 6.513472 8.152861 8.121662 10.563662 8.885640 10.492068 10.454594 11.474684 11.391095 11.857081 11.204195 7.419351 6.446457 8.945112 8.201282 8.995313 0.000000 6.638165 2.132821 5.703478 2.736833 5.934965 4.600384 6.330335 5.299437 6.938667 7.789979 4.083363 8.067805 7.021589 5.737442 8.491124 8.686474 9.221150 9.127168 8.219431 2.724999 9.892598 10.058565 10.607163 10.544989 7.446366 8.496150 1.103275 8.267461 6.333472 8.061189 8.429714 10.033809 8.523166 10.526032 10.800002 11.696576 10.987179 11.320040 10.528707 8.018371 6.886831 9.210666 8.153991 9.141361 1.797721 0.000000 7.488792 2.055829 6.168307 3.793979 6.052871 4.680484 6.644977 5.769497 6.907943 8.091981 4.438409 8.201845 6.668312 6.352537 9.032963 8.728613 8.993888 9.143131 7.804444 3.303433 10.391277 10.126305 10.889243 10.251192 8.365858 9.574972 1.098676 8.602106 5.776651 8.808835 8.255080 10.149137 7.910112 11.160611 10.716525 11.973462 10.521105 11.133433 10.254672 8.749510 7.889131 10.313881 9.387339 10.132939 1.817912 1.816919 0.000000 C21H20N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2356999999997 AuxInfo=1/0/N:26,24,27,25,23,21,22,15,16,18,19,12,13,17,10,9,8,11,7,14,20,6,5,3,4,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:47OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s7;s6s8;s9;s9;s1s3s8;s10;s10;;s12s17;s13s17;s2s4s11;s15;s16;s21s22;s17;s1;s25;s2;s12;s13;s15;s16;s18;s19;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2166850 0.1459210 0.0936361 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= 20503 NPrTT= 105738 LenC2= 16942 LenP2D= 51786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.70D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 297 297 297 297 297 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1220.56288610286 -1219.96787726783 0.595008835030 -1220.70361205791 -0.735734790072 -1221.03275819926 -0.329146141349 -1221.04537267826 -0.012614479008 -1221.06369846758 -0.018325789318 -1221.06493270003 -0.001234232448 -1221.06514632758 -0.000213627555 -1221.06516896189 -0.000022634305 -1221.06518258267 -0.000013620784 -1221.06531770413 -0.000135121459 -1221.06532095520 -0.000003251071 -1221.06531882234 0.000002132866 -1221.06532320807 -0.000004385735 -1221.06532381688 -0.000000608807 -1221.06532382381 -0.000000006926 -1221.06532382436 -0.000000000552 -1221.06532382440 -0.000000000041 -1221.06532382438 0.000000000015 -1221.06532382 19 1.215192656961e+03 -7.590848063287e+03 2.783096490894e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523312 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= 700000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 6.68D+02 1.47D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 3.03D+02 4.01D+00. 141 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.06D+00 6.88D-02. 141 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 9.08D-04 2.16D-03. 101 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 1.66D-07 3.76D-05. 18 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 1.45D-11 3.40D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 5.09D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 686 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.361 -7.380 302.357 10.887 17.814 161.645 587.819 -13.920 544.463 35.284 68.957 317.466 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8360.799S 2017-09-13T04:54:54.000+02:00 -18.80149 -18.80122 -18.75457 -18.75429 -14.09730 -14.03853 -10.02944 -10.02790 -9.96774 -9.96072 -9.95203 -9.94964 -9.94336 -9.93543 -9.93132 -9.92641 -9.91921 -9.91919 -9.91881 -9.91744 -9.91714 -9.91582 -9.91545 -9.91456 -9.91359 -9.89995 -9.89502 -1.00444 -1.00096 -0.98200 -0.92525 -0.92293 -0.81381 -0.79501 -0.77212 -0.75158 -0.70908 -0.69968 -0.68758 -0.68612 -0.68504 -0.66544 -0.63790 -0.60872 -0.58655 -0.57412 -0.56588 -0.55733 -0.54993 -0.52627 -0.51072 -0.49594 -0.49268 -0.46832 -0.45709 -0.45003 -0.43673 -0.43246 -0.42559 -0.42071 -0.41626 -0.41189 -0.40000 -0.39762 -0.39508 -0.39253 -0.38658 -0.38484 -0.38277 -0.38045 -0.36719 -0.36068 -0.35382 -0.35168 -0.34933 -0.34550 -0.34014 -0.32670 -0.32376 -0.32022 -0.31443 -0.31289 -0.30933 -0.29894 -0.29781 -0.26437 -0.26210 -0.25406 -0.24960 -0.24603 -0.23990 -0.23429 -0.22885 -0.22374 -0.21541 -0.20971 -0.08084 -0.07360 -0.05279 -0.04949 -0.04228 -0.03319 -0.00712 0.03930 0.05405 0.06696 0.07702 0.07852 0.08200 0.08552 0.09204 0.09407 0.10224 0.10837 0.12297 0.12387 0.12850 0.13015 0.13309 0.13821 0.14081 0.14423 0.15026 0.15392 0.15923 0.16532 0.16781 0.17034 0.17087 0.17824 0.17895 0.18298 0.18687 0.19029 0.19078 0.19744 0.20390 0.20635 0.21218 0.22207 0.23272 0.23568 0.23846 0.24132 0.24918 0.25215 0.25564 0.25995 0.26254 0.27097 0.27272 0.27640 0.28438 0.28681 0.28969 0.29130 0.30209 0.30439 0.30505 0.30990 0.31822 0.32178 0.32660 0.33173 0.33898 0.34093 0.34365 0.34598 0.34967 0.35875 0.36171 0.36581 0.36772 0.37104 0.37685 0.37893 0.38096 0.39264 0.39488 0.39888 0.40669 0.40822 0.40847 0.41728 0.41892 0.42804 0.43483 0.44344 0.44765 0.46030 0.46213 0.46874 0.47218 0.48105 0.48447 0.48895 0.49099 0.50819 0.51537 0.52005 0.52290 0.53901 0.55284 0.56347 0.57262 0.59096 0.60292 0.61416 0.62193 0.62389 0.63015 0.63995 0.64106 0.65423 0.66457 0.67860 0.68268 0.68996 0.69456 0.71445 0.73528 0.74479 0.75284 0.75925 0.77621 0.78658 0.80169 0.82839 0.83471 0.85134 0.85606 0.87032 0.87810 0.88629 0.89414 0.89722 0.90311 0.91581 0.92908 0.93989 0.94356 0.96205 0.96598 0.97251 0.98000 0.99559 1.00051 1.00391 1.02145 1.03855 1.04856 1.05430 1.05949 1.06251 1.06896 1.08092 1.08661 1.09660 1.10556 1.10957 1.11483 1.12840 1.13725 1.16194 1.18466 1.20044 1.21997 1.23937 1.25108 1.26274 1.26794 1.27665 1.30770 1.36277 1.37912 1.46096 1.50364 1.50572 1.52837 1.67141 1.69775 1.73724 1.77837 22.26288 22.31898 22.43742 22.49340 22.50784 22.52434 22.53298 22.54923 22.55891 22.57163 22.59523 22.60609 22.61809 22.63555 22.64806 22.67177 22.68060 22.70083 22.76992 22.77256 22.77509 31.49549 31.53993 41.50887 41.51567 41.55407 41.56992 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O N 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 H -0.272704 -0.249670 -0.222124 -0.237670 -0.334108 -0.022789 0.253400 -0.049993 0.432267 0.300507 -0.067032 -0.331450 -0.387300 0.163821 -0.373726 -0.357603 0.448062 -0.409897 -0.349825 0.186120 -0.240153 -0.231926 -0.239092 -0.806316 -0.214250 -0.680178 -0.500090 0.266940 0.278696 0.274680 0.256039 0.235482 0.234987 0.230356 0.231889 0.232344 0.229326 0.226078 0.237833 0.228051 0.239962 0.213955 0.233584 0.223087 0.245787 0.240196 0.234447 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N C C C C C C C C C C C C C C C C C C C C C -0.272704 -0.249670 -0.222124 -0.237670 -0.334108 -0.022789 0.253400 -0.049993 0.432267 0.300507 -0.067032 -0.064510 -0.108604 0.163821 -0.099045 -0.101564 0.448062 -0.174415 -0.114838 0.186120 -0.009797 -0.000037 -0.006749 -0.113079 0.253764 -0.009552 0.220339 0.00000 1.51463721e+00 -1.14264881e+00 -2.72807039e-01 3.40360943e+02 -7.38035948e+00 3.02356716e+02 1.08866121e+01 1.78138319e+01 1.61644731e+02 -36.6359 -5.4757 -3.0915 0.0003 0.0006 0.0007 2.5330 12.9002 25.7910 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -36.5601 12.4959 25.7836 35.0117 40.6802 46.3538 51.9414 60.0714 63.7307 76.2152 92.7123 106.5935 112.4419 118.6229 141.3529 162.9663 188.1671 200.7326 226.5326 233.4537 243.4374 259.9737 267.0663 285.2466 303.9183 327.1935 360.1937 366.1654 397.2111 404.9751 411.2341 441.0366 471.9114 484.2933 524.1398 528.1098 608.6052 613.6563 621.9008 634.2752 656.0067 672.9753 701.7395 706.7755 714.4868 737.2057 757.5867 768.6855 784.0018 788.4594 800.7190 815.8310 826.2050 831.7990 841.6238 855.3031 913.9613 931.2511 953.7012 958.9481 973.5280 980.3999 987.0188 989.7645 999.1181 1010.0330 1014.2243 1025.9605 1033.3654 1047.5833 1068.9567 1085.0835 1111.7665 1112.9010 1117.7477 1129.8441 1134.4119 1147.8088 1149.3629 1174.5947 1193.0252 1195.6841 1213.9783 1223.7683 1248.7769 1292.9096 1313.0656 1320.5500 1345.3797 1354.5669 1372.2006 1375.7343 1398.5914 1399.6213 1400.2100 1414.5317 1420.2462 1434.7464 1452.0245 1460.4587 1463.8222 1464.2695 1470.1890 1472.0127 1475.2063 1478.2941 1486.4307 1509.4501 1537.2731 1583.2902 1591.4924 1614.7264 1620.8800 1622.7742 1639.6066 2977.6296 2993.6813 3003.3225 3012.7954 3056.8711 3071.0154 3087.1437 3090.1750 3104.4760 3105.3155 3127.6740 3130.0623 3133.8513 3136.5536 3149.1977 3150.1413 3163.5529 3170.5412 3176.4364 3177.2726 1.0175 4.6149 5.0765 4.1209 4.4921 4.3017 4.1524 4.6391 2.7470 3.0819 1.3263 3.9925 4.5146 3.4321 4.5609 3.3010 4.5875 4.6123 3.9667 4.4821 6.4627 1.6868 4.2796 4.1632 4.9738 4.8572 3.4965 4.4863 4.6745 2.8387 3.0315 7.3101 5.4564 5.3190 5.5347 3.3974 6.7890 6.4690 6.8157 7.2576 7.8522 6.8535 1.9448 6.8253 3.4725 4.1295 4.6829 5.4351 3.0884 5.8375 1.1372 6.1039 1.7098 2.9739 1.2724 1.2480 7.1101 1.4726 1.3367 7.2580 1.3911 1.4188 1.4225 5.5998 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