Gaussian 09 GINC-KIMIK2098 CBGUSER 000154363 EM64L-G09RevD.01 1-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 288.2154999999998 0 1 AuxInfo=1/0/N:17,18,23,21,22,16,19,20,13,14,9,8,11,15,6,7,10,5,12,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:43OO1NNC3C3C3CCC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4;s3s8;s1;s6s10;s2s3s7;s6;s7;s10;s13s14;s4;s4;s15;s15;s19;s20;s21s22;s8;s8;s9;s9;s11;s3;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19435.inp" -scrdir="/scratch/" chk=000154363.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154363 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 16 16 14 14 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 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 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 2 2 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 5 10 12 9 12 29 8 17 18 6 7 11 13 12 14 9 24 25 26 27 11 15 28 16 30 16 31 19 20 32 33 34 35 36 37 38 21 39 22 40 23 41 23 42 43 1.3628 1.3585 1.2462 1.4453 1.4018 1.0155 1.4571 1.4644 1.4642 1.3911 1.3937 1.4198 1.4058 1.4498 1.3982 1.5216 1.0977 1.0986 1.0934 1.096 1.3757 1.4355 1.0815 1.4017 1.0858 1.3972 1.088 1.3985 1.3984 1.087 1.0961 1.0971 1.0943 1.0962 1.0958 1.0957 1.3949 1.0876 1.3949 1.0876 1.3947 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 9 12 8 8 17 1 1 6 5 5 11 5 5 12 4 4 4 9 9 24 3 3 3 8 8 26 1 1 11 6 6 10 2 2 3 6 6 16 7 7 16 10 10 19 13 13 14 4 4 4 33 33 34 4 4 4 36 36 37 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 10 12 29 29 17 18 18 6 7 7 11 13 13 12 14 14 9 24 25 24 25 25 8 26 27 26 27 27 11 15 15 10 28 28 3 7 7 16 30 30 16 31 31 19 20 20 14 32 32 33 34 35 34 35 35 36 37 38 37 38 38 21 39 39 22 40 40 23 41 41 23 42 42 22 43 43 106.874 123.7177 116.9661 119.2854 110.6473 110.6568 110.2436 110.2357 125.6606 124.1038 105.7654 118.5411 135.6936 122.0707 116.3917 121.5375 110.3411 109.7671 111.4079 108.7891 109.8152 106.6199 111.2281 104.2909 108.9835 112.7436 110.9333 108.3894 110.7477 115.3005 133.9518 106.3772 127.039 126.5835 122.1558 120.6787 117.1563 118.6706 121.1081 120.2213 121.2447 120.3086 118.4462 120.2186 120.2904 119.491 121.0482 119.3919 119.5599 112.5395 110.3009 111.9385 107.5241 109.4534 104.7043 112.1654 110.5472 110.6229 108.3614 108.4081 106.5367 120.2559 121.1757 118.5677 120.2534 121.3683 118.377 119.9979 120.0182 119.9839 119.9963 120.0278 119.9758 120.0055 120.0048 119.9897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 5 5 12 12 12 29 29 29 9 9 29 29 17 17 17 18 18 18 8 8 8 18 18 18 8 8 8 17 17 17 1 1 7 7 1 1 6 6 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 4 4 4 24 24 24 25 25 25 1 1 15 15 1 1 11 11 6 6 30 30 7 7 31 31 10 10 20 20 10 10 19 19 15 15 39 39 15 15 40 40 19 19 41 41 20 20 42 42 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 10 10 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 7 7 7 7 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 7 11 15 8 26 27 8 26 27 2 7 2 7 9 24 25 9 24 25 33 34 35 33 34 35 36 37 38 36 37 38 11 13 11 13 12 14 12 14 10 28 10 28 16 30 16 30 2 3 2 3 16 31 16 31 3 26 27 3 26 27 3 26 27 6 28 6 28 19 20 19 20 14 32 14 32 13 32 13 32 21 39 21 39 22 40 22 40 23 41 23 41 23 42 23 42 22 43 22 43 21 43 21 43 0.0039 -179.9934 0.0017 179.9835 90.0056 -148.1954 -32.6072 -87.9583 33.8407 149.4288 -0.0025 -178.9024 177.9169 -0.983 -58.4011 -178.285 63.8527 179.1035 59.2196 -58.6427 -50.6608 -170.7355 73.1115 72.0754 -47.9993 -164.1524 62.2883 -58.773 -176.5374 -60.4423 178.4964 60.732 -0.0077 179.9904 179.9897 -0.0121 -0.0554 -179.9881 179.9476 0.0149 0.0084 -179.8359 -179.9893 0.1664 -0.0153 -179.9769 179.9822 0.0206 151.1523 -29.9306 -28.9185 149.9987 0.01 179.7452 -179.9231 -0.188 178.7884 62.0463 -59.7299 -60.7394 -177.4815 60.7423 55.6022 -61.1399 177.0839 -0.0064 179.8388 -179.9836 -0.1384 150.0425 -29.9368 -29.9811 150.0397 0.0396 -179.9299 -179.9985 0.032 -0.0375 179.932 -179.7775 0.192 -179.9561 -0.2625 0.0234 179.7169 179.9623 -0.4516 -0.017 179.569 -0.0164 179.9241 -179.7179 0.2226 0.0038 179.9028 -179.5945 0.3044 0.003 -179.9883 -179.9375 0.0712 0.0033 179.9946 -179.8957 0.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 258 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 43 43 43 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= 81546 LenC2= 13390 LenP2D= 41478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.31D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00234 0.00458 0.00623 0.00850 0.00908 0.01109 0.01289 0.01906 0.01943 0.01965 0.01985 0.02034 0.02071 0.02091 0.02097 0.02110 0.02120 0.02130 0.02135 0.02148 0.02156 0.02157 0.02158 0.02160 0.02162 0.02184 0.02270 0.02295 0.02431 0.03053 0.04441 0.04533 0.05075 0.05579 0.05731 0.07039 0.07121 0.07471 0.07537 0.09263 0.09485 0.12778 0.12853 0.15589 0.15871 0.15969 0.15993 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16006 0.16008 0.16019 0.16039 0.16076 0.16209 0.17714 0.18806 0.21503 0.21999 0.22003 0.22091 0.22159 0.22853 0.23419 0.23558 0.23956 0.24564 0.24909 0.24973 0.25115 0.25280 0.26050 0.30333 0.33253 0.33783 0.33936 0.34008 0.34037 0.34114 0.34155 0.34161 0.34181 0.34337 0.34646 0.35038 0.35095 0.35111 0.35158 0.35256 0.35264 0.35273 0.35286 0.35491 0.35853 0.36536 0.36885 0.38220 0.39416 0.40225 0.40578 0.41247 0.42101 0.42181 0.42977 0.43646 0.44407 0.45115 0.45396 0.45510 0.45877 0.46027 0.46373 0.46486 0.46942 0.50337 0.50648 0.51525 0.84115 RFO step: Lambda=-2.41316109D-08. 1 2 0.00071781 0.00000033 0.00000013 0.00000006 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 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 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 2.67438 2.71378 2.40702 2.78023 2.61214 1.93399 2.79415 2.78815 2.79016 2.69307 2.66323 2.73957 2.67878 2.85195 2.68017 2.93140 2.08656 2.11784 2.08767 2.08408 2.61941 2.76152 2.05624 2.66758 2.06881 2.68038 2.06940 2.69156 2.68908 2.06915 2.11864 2.08788 2.08646 2.11679 2.08591 2.08901 2.66079 2.07025 2.66412 2.06729 2.67576 2.07006 2.67237 2.07011 2.06972 1.86040 2.11564 2.09163 2.07567 1.97848 1.97626 1.95400 1.90724 2.20594 2.17001 1.85907 2.07560 2.34851 2.20786 2.01005 2.06528 1.94803 1.89863 1.95996 1.87155 1.90877 1.87324 1.95858 1.88806 1.90266 1.93507 1.88589 1.89238 1.91138 2.03589 2.33592 1.88669 2.20112 2.19538 2.13494 2.11746 2.03076 2.06166 2.11070 2.11083 2.13094 2.03470 2.11755 2.09606 2.11491 2.07221 2.11812 2.08764 2.07742 1.97295 1.91362 1.92935 1.88493 1.88357 1.87636 1.98232 1.91398 1.91211 1.88731 1.88115 1.88427 2.10367 2.09291 2.08660 2.10346 2.08395 2.09578 2.10083 2.08828 2.09407 2.10089 2.08830 2.09399 2.08531 2.09828 2.09959 -0.00029 3.14061 0.00050 -3.13972 1.42193 -2.72099 -0.66652 -1.69565 0.44462 2.49908 0.00320 3.13650 3.12100 -0.02889 -1.37431 2.84729 0.77640 2.65833 0.59674 -1.47415 -1.14134 3.03780 0.97219 1.12053 -0.98351 -3.04912 1.15110 -0.96256 -3.02768 -1.11192 3.05760 0.99248 -0.00002 3.14118 -3.14093 0.00027 0.00151 -3.13972 -3.14088 0.00108 0.00033 3.14088 -3.14078 -0.00022 -0.00089 3.14103 3.14017 -0.00109 -3.12371 0.02609 0.01750 -3.11589 -0.00184 3.14034 3.14009 -0.00092 3.09292 0.97948 -1.09205 -1.11251 3.05723 0.98570 0.91340 -1.20004 3.01161 -0.00051 -3.14107 3.13938 -0.00118 -3.13819 0.00445 0.00519 -3.13535 0.00014 3.14153 3.14140 -0.00039 0.00131 -3.14009 -3.14090 0.00089 -3.13996 0.00182 0.00061 -3.14080 3.14025 -0.00060 -0.00031 -3.14116 -0.00042 -3.14158 3.14099 -0.00017 -0.00018 3.14155 3.14066 -0.00080 -0.00007 -3.14138 3.14108 -0.00022 0.00037 -3.14151 -3.14135 -0.00005 -0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 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0.00008 0.00002 0.00008 0.00026 0.00020 0.00026 0.00017 0.00020 0.00019 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00018 0.00019 0.00017 0.00010 -0.00003 0.00009 -0.00004 0.00007 -0.00004 0.00008 -0.00003 -0.00010 -0.00008 0.00006 0.00008 0.00006 -0.00002 -0.00012 -0.00019 0.00002 -0.00003 0.00013 0.00008 0.00009 0.00006 -0.00001 -0.00004 -0.00016 -0.00015 -0.00018 -0.00019 -0.00018 -0.00022 -0.00008 -0.00007 -0.00011 0.00006 0.00005 0.00020 0.00018 0.00044 0.00038 0.00029 0.00024 0.00000 0.00002 0.00007 0.00010 -0.00007 -0.00010 -0.00004 -0.00007 -0.00009 -0.00004 -0.00004 0.00002 0.00012 0.00022 0.00007 0.00017 -0.00002 0.00000 -0.00007 -0.00006 -0.00004 -0.00001 -0.00014 -0.00011 0.00005 0.00004 0.00003 0.00002 -0.00002 -0.00001 -0.00005 -0.00003 -0.00008 -0.00009 0.00003 -0.00004 -0.00001 0.00001 0.00006 0.00006 0.00006 0.00004 0.00002 0.00004 -0.00002 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 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-0.00010 -0.00014 -0.00004 -0.00002 -0.00004 0.00012 0.00015 0.00012 0.00014 0.00000 0.00011 -0.00003 0.00008 -0.00004 0.00012 0.00000 -0.00023 -0.00008 -0.00006 0.00009 0.00001 0.00002 -0.00018 -0.00017 0.00056 0.00078 0.00069 0.00091 0.00005 0.00001 -0.00006 -0.00010 -0.00048 -0.00055 -0.00049 -0.00054 -0.00060 -0.00055 -0.00039 -0.00046 -0.00040 0.00023 0.00008 0.00028 0.00013 -0.00049 -0.00046 -0.00055 -0.00051 0.00005 0.00008 0.00003 0.00006 -0.00008 -0.00011 -0.00004 -0.00006 -0.00008 -0.00012 -0.00011 -0.00015 0.00005 0.00014 0.00009 0.00017 0.00006 0.00001 0.00010 0.00005 -0.00001 -0.00001 -0.00010 -0.00010 0.00002 -0.00003 0.00006 0.00002 -0.00004 0.00000 -0.00004 0.00000 2.67430 2.71369 2.40706 2.78019 2.61213 1.93400 2.79421 2.78822 2.79022 2.69311 2.66325 2.73961 2.67876 2.85199 2.68014 2.93141 2.08655 2.11783 2.08768 2.08408 2.61940 2.76155 2.05624 2.66756 2.06881 2.68040 2.06940 2.69155 2.68910 2.06915 2.11864 2.08786 2.08645 2.11679 2.08591 2.08900 2.66079 2.07024 2.66412 2.06730 2.67576 2.07006 2.67236 2.07011 2.06972 1.86043 2.11560 2.09161 2.07572 1.97842 1.97617 1.95401 1.90724 2.20598 2.16997 1.85903 2.07562 2.34854 2.20787 2.01007 2.06525 1.94787 1.89858 1.95993 1.87172 1.90885 1.87325 1.95864 1.88815 1.90259 1.93496 1.88596 1.89236 1.91139 2.03593 2.33586 1.88668 2.20117 2.19534 2.13494 2.11737 2.03084 2.06166 2.11067 2.11085 2.13094 2.03471 2.11753 2.09605 2.11489 2.07224 2.11811 2.08770 2.07737 1.97296 1.91356 1.92928 1.88496 1.88356 1.87646 1.98230 1.91396 1.91208 1.88732 1.88118 1.88432 2.10365 2.09286 2.08667 2.10344 2.08392 2.09583 2.10083 2.08828 2.09407 2.10089 2.08829 2.09400 2.08532 2.09827 2.09960 -0.00029 3.14064 0.00035 -3.13990 1.42207 -2.72089 -0.66645 -1.69502 0.44520 2.49965 0.00333 3.13641 3.12064 -0.02946 -1.37445 2.84707 0.77622 2.65832 0.59666 -1.47419 -1.14124 3.03788 0.97224 1.12045 -0.98361 -3.04926 1.15106 -0.96258 -3.02772 -1.11180 3.05774 0.99260 0.00013 3.14118 -3.14082 0.00023 0.00159 -3.13975 -3.14076 0.00108 0.00009 3.14080 -3.14084 -0.00013 -0.00088 3.14106 3.13999 -0.00126 -3.12314 0.02687 0.01819 -3.11498 -0.00179 3.14035 3.14003 -0.00102 3.09245 0.97894 -1.09254 -1.11305 3.05663 0.98515 0.91301 -1.20050 3.01121 -0.00028 -3.14099 3.13966 -0.00105 -3.13869 0.00399 0.00465 -3.13586 0.00019 -3.14158 3.14143 -0.00033 0.00123 -3.14020 -3.14094 0.00082 -3.14004 0.00170 0.00050 -3.14095 3.14030 -0.00046 -0.00022 -3.14098 -0.00036 -3.14157 3.14109 -0.00012 -0.00019 3.14154 3.14056 -0.00090 -0.00006 -3.14140 3.14115 -0.00020 0.00033 -3.14151 -3.14139 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.002325 0.000718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.603783e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 5 10 12 9 12 29 8 17 18 6 7 11 13 12 14 9 24 25 26 27 11 15 28 16 30 16 31 19 20 32 33 34 35 36 37 38 21 39 22 40 23 41 23 42 43 1.4152 1.4361 1.2737 1.4712 1.3823 1.0234 1.4786 1.4754 1.4765 1.4251 1.4093 1.4497 1.4176 1.5092 1.4183 1.5512 1.1042 1.1207 1.1047 1.1028 1.3861 1.4613 1.0881 1.4116 1.0948 1.4184 1.0951 1.4243 1.423 1.0949 1.1211 1.1049 1.1041 1.1202 1.1038 1.1055 1.408 1.0955 1.4098 1.094 1.416 1.0954 1.4142 1.0955 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 9 9 12 8 8 17 1 1 6 5 5 11 5 5 12 4 4 4 9 9 24 3 3 3 8 8 26 1 1 11 6 6 10 2 2 3 6 6 16 7 7 16 10 10 19 13 13 14 4 4 4 33 33 34 4 4 4 36 36 37 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 10 12 29 29 17 18 18 6 7 7 11 13 13 12 14 14 9 24 25 24 25 25 8 26 27 26 27 27 11 15 15 10 28 28 3 7 7 16 30 30 16 31 31 19 20 20 14 32 32 33 34 35 34 35 35 36 37 38 37 38 38 21 39 39 22 40 40 23 41 41 23 42 42 22 43 43 106.593 121.2172 119.8416 118.9272 113.3586 113.2315 111.956 109.2765 126.3909 124.3325 106.5171 118.9231 134.5598 126.5011 115.1673 118.3317 111.614 108.7837 112.2972 107.2319 109.3643 107.329 112.2183 108.178 109.0144 110.8714 108.0538 108.4255 109.514 116.6478 133.8381 108.0994 126.1148 125.7858 122.3229 121.3213 116.354 118.1242 120.9344 120.9414 122.0936 116.5798 121.3266 120.0952 121.1757 118.7291 121.3593 119.6132 119.0274 113.0418 109.6421 110.5438 107.9983 107.9206 107.5076 113.5786 109.6631 109.5558 108.1352 107.7818 107.9607 120.5316 119.915 119.5534 120.5193 119.4015 120.0792 120.3687 119.6498 119.9815 120.3721 119.6509 119.977 119.4792 120.2229 120.2979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 5 5 12 12 12 29 29 29 9 9 29 29 17 17 17 18 18 18 8 8 8 18 18 18 8 8 8 17 17 17 1 1 7 7 1 1 6 6 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 4 4 4 24 24 24 25 25 25 1 1 15 15 1 1 11 11 6 6 30 30 7 7 31 31 10 10 20 20 10 10 19 19 15 15 39 39 15 15 40 40 19 19 41 41 20 20 42 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 10 10 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 7 7 7 7 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 7 11 15 8 26 27 8 26 27 2 7 2 7 9 24 25 9 24 25 33 34 35 33 34 35 36 37 38 36 37 38 11 13 11 13 12 14 12 14 10 28 10 28 16 30 16 30 2 3 2 3 16 31 16 31 3 26 27 3 26 27 3 26 27 6 28 6 28 19 20 19 20 14 32 14 32 13 32 13 32 21 39 21 39 22 40 22 40 23 41 23 41 23 42 23 42 22 43 22 43 21 43 21 -0.0165 179.9435 0.0286 -179.8927 81.4706 -155.9011 -38.189 -97.1536 25.4747 143.1868 0.1834 179.7083 178.8199 -1.6551 -78.7422 163.1375 44.4842 152.3112 34.1909 -84.4624 -65.394 174.0534 55.7026 64.2018 -56.3509 -174.7017 65.9534 -55.1509 -173.4732 -63.7085 175.1873 56.8649 -0.0009 179.9763 -179.9619 0.0153 0.0863 -179.8925 -179.9594 0.0618 0.0187 179.9592 -179.9533 -0.0127 -0.0509 179.968 179.9184 -0.0627 -178.9753 1.4947 1.0028 -178.5272 -0.1056 179.9281 179.9138 -0.0524 177.2115 56.1203 -62.5697 -63.7422 175.1665 56.4766 52.3337 -68.7575 172.5526 -0.0294 -179.9702 179.8731 -0.0677 -179.8053 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2154999999998 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11.347259 9.123975 11.868534 9.770666 11.150155 3.569934 3.946567 4.820198 4.560402 11.621331 6.485743 11.724627 8.379080 10.739124 3.120290 2.419941 3.665593 1.798086 1.786891 0.000000 4.143203 8.497282 6.925685 10.065654 4.877395 4.294405 6.285852 8.825362 8.116407 2.721701 2.844902 7.252567 5.395738 7.042732 2.187511 6.676307 10.006460 11.163567 1.095527 3.446124 2.168962 3.919264 3.439086 9.203144 8.210235 7.966111 8.906320 2.394641 5.979683 5.447918 8.121325 7.567260 9.767612 11.040402 9.380070 11.065592 11.402982 12.088378 0.000000 2.469392 5.926855 3.694074 6.042768 3.868062 4.676758 4.722301 5.055952 4.359999 2.732749 4.113104 4.726620 6.065481 6.078954 2.179484 6.638450 5.768254 7.284618 3.441414 1.093965 3.917783 2.174907 3.440954 5.765156 4.497497 3.916687 5.292408 4.884729 2.705281 6.834833 6.853304 7.733394 5.621835 6.754862 5.061325 7.307095 7.723893 8.075299 4.351638 0.000000 5.899823 10.297088 8.385266 10.984619 6.954280 6.640918 8.319058 9.951380 9.314702 4.668561 5.217936 9.023607 7.836032 9.265982 3.448900 9.061283 10.593954 12.127220 2.169918 3.919241 1.095426 3.438577 2.180617 10.536087 9.235388 8.910164 10.195258 4.883968 7.367284 7.936796 10.309447 9.998250 10.234434 11.533598 9.897943 11.961521 12.566872 12.942672 2.490287 5.013205 0.000000 4.881556 8.314946 6.010815 7.484979 6.296765 6.901867 7.220757 6.845662 6.327929 4.681829 6.010228 7.164034 8.318900 8.566016 3.448961 9.042002 6.746456 8.700514 3.919215 2.171534 3.438856 1.095453 2.178974 7.728265 6.184871 5.603455 7.265933 6.483526 5.094401 8.952388 9.353325 10.133039 6.408593 7.543740 5.976909 8.614314 9.368333 9.316118 5.014716 2.500024 4.346415 0.000000 6.190639 10.238405 8.039360 9.912012 7.518589 7.676996 8.706487 9.151847 8.606973 5.403991 6.436197 9.003970 9.040742 9.903406 3.942706 10.051470 9.225061 11.084543 3.442160 3.442951 2.183061 2.182248 1.095250 9.939883 8.421647 7.972208 9.536458 6.494086 7.041133 9.408183 10.835855 11.092508 8.816405 10.035357 8.485046 10.917983 11.708873 11.751679 4.341745 4.346149 2.514672 2.514056 0.000000 0.2732951 0.1574024 0.1023109 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= 260 260 260 260 260 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 81546 LenC2= 13230 LenP2D= 40845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.52D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 259 259 260 260 260 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -994.239432565172 -994.319859907601 -0.080427342429 -994.309030237841 0.010829669760 -994.218247528498 0.090782709343 -994.612168936804 -0.393921408306 -994.632804683238 -0.020635746434 -994.639083639505 -0.006278956266 -994.640226939703 -0.001143300199 -994.640404742029 -0.000177802325 -994.640449886637 -0.000045144608 -994.640454043320 -0.000004156684 -994.640538163621 -0.000084120301 -994.640538489661 -0.000000326039 -994.640538462483 0.000000027178 -994.640538659730 -0.000000197247 -994.640538696921 -0.000000037191 -994.640538698395 -0.000000001474 -994.640538698492 -0.000000000097 -994.640538698532 -0.000000000040 -994.640538699 19 9.913091250024e+02 -5.921172064148e+03 2.132819876311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441641. IVT= 241116 IEndB= 241116 NGot= 2818572288 MDV= 2149081768 LenX= 2149081768 LenY= 2149008427 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55259241e+00 9.82057376e-01 1.31794961e+00 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 8 8 7 7 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 -0.032064092 0.024374160 -0.013334199 -0.031895893 -0.009413967 -0.019776735 0.009221388 -0.023501935 0.000570101 -0.007883029 0.004625398 -0.003080388 -0.026740050 -0.019416418 -0.002753299 0.006142568 -0.021144149 0.004957997 0.014811048 0.000283600 0.008106808 -0.005023521 -0.004918962 -0.009547080 0.007633492 -0.004497540 -0.005702658 0.035814475 0.003728113 0.008488985 0.020362725 0.002206013 0.006786902 -0.006368431 0.032980100 0.008518767 0.004188010 -0.007717612 0.002344618 -0.012190224 -0.006043462 -0.002475923 0.002987344 -0.003930573 0.001595432 0.010975673 -0.007700429 0.003468478 -0.008922195 0.009162241 -0.010707677 -0.008833756 -0.003210396 -0.006088500 0.012152076 -0.001259093 0.008555128 -0.010302818 0.008320193 -0.010898151 0.007853704 -0.000501940 0.005915762 -0.004386312 0.004852927 -0.005677798 0.005901999 0.013616214 -0.001257627 -0.002597823 -0.004328438 -0.001687654 0.008642443 0.003256615 0.013573831 -0.002530332 0.009602070 -0.000858273 -0.004972130 -0.001119052 -0.002912883 0.004339360 -0.000049732 -0.000154986 0.005494003 -0.000815332 0.000643842 0.005182987 -0.003178794 0.001766528 -0.005515813 0.003168389 -0.002831724 -0.001135219 -0.005126128 0.000824103 0.009912429 0.004111140 0.011167787 -0.005769367 0.002144086 0.001501208 0.005024970 -0.001531016 -0.003509224 0.003533772 0.003247710 0.014542229 -0.000668118 -0.006288558 0.000267582 -0.003056309 0.004994742 -0.001751066 -0.000658319 -0.005377889 0.003313008 -0.003901909 -0.004783640 -0.001209944 0.004755643 0.001253295 0.003995579 -0.002316440 0.003881650 -0.004374565 0.002801992 0.006046400 -0.000314321 0.035814475 0.009823935 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -994.668926990151 -994.668993912215 -0.000066922064 -994.669070506385 -0.000076594170 -994.669066761524 0.000003744860 -994.669071480711 -0.000004719186 -994.669071508021 -0.000000027310 -994.669071582880 -0.000000074859 -994.669071598381 -0.000000015501 -994.669071598877 -0.000000000496 -994.669071599008 -0.000000000131 -994.669071599026 -0.000000000018 -994.669071599 11 9.896917551039e+02 -5.849928739796e+03 2.098213839918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441641. IVT= 241116 IEndB= 241116 NGot= 2818572288 MDV= 2149081768 LenX= 2149081768 LenY= 2149008427 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 -18.842775 -18.722957 -14.017933 -13.984975 -9.996873 -9.983707 -9.977303 -9.941019 -9.931744 -9.930738 -9.923882 -9.923832 -9.923807 -9.922820 -9.921832 -9.921821 -9.921189 -9.920759 -9.914969 -9.913312 -9.911686 -9.908280 -9.904605 -1.026682 -0.936245 -0.839208 -0.826235 -0.798424 -0.792418 -0.749327 -0.715369 -0.699079 -0.689992 -0.669995 -0.663528 -0.632138 -0.605194 -0.590522 -0.572211 -0.560714 -0.546037 -0.535201 -0.527999 -0.513068 -0.492312 -0.478849 -0.463157 -0.445151 -0.435773 -0.424327 -0.417611 -0.415882 -0.412042 -0.407851 -0.403070 -0.394394 -0.389844 -0.382601 -0.376615 -0.366632 -0.364419 -0.353672 -0.346246 -0.345473 -0.339592 -0.329309 -0.327266 -0.325085 -0.321561 -0.318519 -0.316129 -0.310030 -0.307330 -0.292359 -0.279050 -0.253005 -0.242111 -0.225188 -0.209940 -0.199695 -0.198628 -0.155399 -0.092329 -0.063866 -0.052379 -0.029482 0.003323 0.029670 0.038167 0.073428 0.074987 0.079107 0.090439 0.099023 0.101782 0.109186 0.110289 0.117354 0.118992 0.121913 0.124955 0.128002 0.135666 0.136331 0.143353 0.149033 0.154971 0.156446 0.169207 0.173000 0.178242 0.181475 0.187698 0.190559 0.193670 0.199715 0.201266 0.212805 0.213182 0.221634 0.224389 0.226310 0.230809 0.233650 0.240083 0.245023 0.255669 0.260311 0.265940 0.268149 0.272274 0.282093 0.287307 0.289401 0.295460 0.302558 0.306611 0.310613 0.317784 0.321108 0.332543 0.335929 0.337591 0.339580 0.345177 0.346742 0.353816 0.357268 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13235 0.85932 0.94579 0.91774 1.06001 1.11280 1.25337 0.29094 0.30672 0.46710 1.13251 0.85920 0.97040 0.86274 1.07841 1.24944 1.05049 0.26517 0.41961 0.39732 1.15916 0.83113 0.82294 0.72164 0.99376 0.96404 1.15325 0.18146 0.09781 0.47124 1.15937 0.83099 0.83041 0.72179 0.93893 0.91919 1.15802 0.10218 0.07212 0.35402 1.17437 0.81363 0.76298 0.39507 0.96610 0.73684 0.84928 -0.04898 0.07683 0.20105 1.17430 0.81390 0.75385 0.40314 0.88977 0.93266 0.80889 -0.19575 -0.13512 0.21224 1.17430 0.81382 0.74718 0.49515 0.88895 0.92577 0.81128 -0.10758 -0.11604 0.22512 1.17436 0.81421 0.73483 0.61443 0.85258 0.88888 0.88160 0.08575 0.15275 0.12998 1.17433 0.81421 0.73541 0.62470 0.83845 0.88435 0.90887 0.11226 0.16438 0.13326 1.17447 0.81379 0.77457 0.34921 0.70820 0.96960 0.84421 -0.03155 -0.10818 0.21006 1.17426 0.81404 0.73857 0.58194 0.94021 0.89200 0.82094 0.18739 0.09596 0.25579 1.17450 0.81393 0.78579 0.24107 0.88536 0.85806 0.75445 0.06254 0.10276 0.17209 1.17438 0.81406 0.75044 0.56987 0.93440 0.90999 0.76636 0.17113 0.09797 0.24000 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0.50930 0.30454 0.51336 0.25030 0.51330 0.26706 0.51716 0.25572 0.51558 0.24430 0.51564 0.25385 0.51573 0.25441 0.51529 0.25077 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 O O N N 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 -0.346135 -0.285295 -0.396430 -0.087025 0.072834 0.342098 0.142063 -0.329366 -0.390233 0.295629 -0.501079 0.149461 -0.428599 -0.367155 0.326673 -0.224414 -0.617095 -0.618146 -0.373085 -0.364719 -0.237304 -0.228278 -0.240518 0.254356 0.175617 0.210753 0.260239 0.260711 0.348554 0.249682 0.280259 0.231067 0.187050 0.226529 0.217600 0.186161 0.236344 0.219641 0.227122 0.240123 0.230507 0.229863 0.233941 0.00000 1.81542312e+00 9.98590714e-01 5.15265034e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6143 2.5382 1.3097 5.4268 -128.9802 -118.1284 -142.0916 -11.3017 -2.9458 -3.6692 0.7532 11.6050 -12.3582 -11.3017 -2.9458 -3.6692 173.2432 -35.7222 -40.9653 52.4953 44.2776 37.9926 3.2591 -10.0668 -5.2623 -5.7045 -8028.1828 -4415.1392 -344.4893 18.2244 -97.5618 136.7048 -68.6747 -19.2191 30.6436 -2057.5006 -1571.6292 -959.6971 13.8851 0.1183 13.5439 0 -994.6690716 4.062E-9 1.35E-5 0.5599956,8.6280338,-9.1880294,-8.4025101,-2.1901439,-2.7279704 C01 [X(C19H20N2O2)] 1.8154231 0.9985907 0.515265 @ 0.000041142 -0.000024688 0.000021192 -0.000011698 -0.000016937 0.000000657 -0.000013072 -0.000005746 -0.000010297 -0.000011192 0.000000138 -0.000038905 -0.000006653 0.000037052 -0.000002596 0.000006235 -0.000030270 -0.000021458 0.000014553 -0.000036216 0.000012565 0.000036447 -0.000025073 0.000022237 0.000004901 0.000002876 -0.000011108 -0.000053457 -0.000012592 -0.000012903 0.000004685 0.000016133 0.000014153 0.000001053 0.000042858 0.000002197 -0.000014717 0.000004669 -0.000001539 -0.000006487 0.000011332 -0.000010776 0.000032717 0.000000610 -0.000006018 0.000019488 0.000000130 0.000002027 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0.000000703 288.2154999999998 AuxInfo=1/0/N:17,18,23,21,22,16,19,20,13,14,9,8,11,15,6,7,10,5,12,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:43OO1NNC3C3C3CCC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4;s3s8;s1;s6s10;s2s3s7;s6;s7;s10;s13s14;s4;s4;s15;s15;s19;s20;s21s22;s8;s8;s9;s9;s11;s3;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000154363 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:17,18,23,21,22,16,19,20,13,14,9,8,11,15,6,7,10,5,12,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:43OO1NNC3C3C3CCC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4;s3s8;s1;s6s10;s2s3s7;s6;s7;s10;s13s14;s4;s4;s15;s15;s19;s20;s21s22;s8;s8;s9;s9;s11;s3;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18204.inp" -scrdir="/scratch/" chk=000154363-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000154363 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 16 16 14 14 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 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 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 2 2 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 (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| 0.000141 0.000038 0.072080 0.026031 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.710525e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1767.3540552157 270 632 270 82 82 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 43 43 43 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 0 288.2154999999998 AuxInfo=1/0/N:17,18,23,21,22,16,19,20,13,14,9,8,11,15,6,7,10,5,12,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:43OO1NNC3C3C3CCC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4;s3s8;s1;s6s10;s2s3s7;s6;s7;s10;s13s14;s4;s4;s15;s15;s19;s20;s21s22;s8;s8;s9;s9;s11;s3;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.415307 0.000000 2.834233 2.327220 0.000000 6.325107 4.508359 3.810367 0.000000 1.415222 3.740366 2.963170 6.649682 0.000000 2.316340 4.934957 4.388215 8.049956 1.425111 0.000000 2.521048 2.428710 2.457738 5.997467 1.409321 2.506517 0.000000 4.980417 3.368378 2.509348 1.478602 5.222384 6.607646 4.587493 0.000000 4.165141 2.831704 1.471234 2.506456 4.433205 5.858156 3.838975 1.551230 0.000000 1.436069 5.783471 4.261879 7.635156 2.286025 2.296000 3.658859 6.316493 5.548286 0.000000 2.305105 6.043638 4.999427 8.561928 2.303771 1.449718 3.667333 7.164787 6.409021 1.386132 0.000000 3.147549 1.273742 1.382283 4.599179 2.606565 3.922888 1.509185 3.263811 2.486617 4.532634 4.894656 0.000000 3.644789 5.151338 5.221655 8.821083 2.448354 1.417550 2.906557 7.369622 6.671835 3.699064 2.644805 4.413687 0.000000 3.742306 2.848991 3.741820 7.011915 2.387000 2.818245 1.418286 5.638021 4.998276 4.627915 4.232355 2.514118 2.467487 0.000000 2.465815 6.848396 4.988625 7.949103 3.649185 3.745629 4.946009 6.773213 6.051369 1.461335 2.619700 5.574847 5.132416 6.029587 0.000000 4.174018 4.267334 4.938627 8.343781 2.772202 2.426656 2.482141 6.932081 6.288424 4.647750 3.847060 3.839571 1.411626 1.418397 6.108827 0.000000 6.623693 5.677633 4.457173 1.475428 7.228673 8.610267 6.822119 2.468414 3.177253 7.801627 8.895103 5.523487 9.552389 7.988710 7.842396 9.256047 0.000000 7.423236 5.167167 4.938226 1.476491 7.613839 8.969594 6.851735 2.467500 3.783570 8.728283 9.568456 5.480567 9.620200 7.700522 9.104000 9.032358 2.446617 0.000000 3.778848 8.193625 6.403852 9.329260 4.785135 4.524379 6.155992 8.168661 7.473698 2.500310 3.144220 6.923787 5.788827 7.099890 1.424312 6.951027 9.155628 10.465936 0.000000 2.842827 6.806020 4.661456 7.112679 4.239406 4.737875 5.315938 6.108193 5.432271 2.512642 3.858709 5.563732 6.155419 6.584253 1.422999 6.935326 6.797959 8.324256 2.449904 0.000000 4.925060 9.287961 7.324585 9.898562 6.065703 5.914234 7.395163 8.870667 8.226332 3.792994 4.550103 8.015070 7.194895 8.420876 2.459437 8.339008 9.522479 11.056037 1.408031 2.823819 0.000000 4.252553 8.094590 5.867505 7.850585 5.647645 6.080232 6.715171 7.025135 6.434185 3.802435 5.070431 6.878618 7.493876 7.993507 2.459671 8.327537 7.290869 9.060893 2.823766 1.409791 2.444494 0.000000 5.123167 9.252592 7.104033 9.240205 6.434692 6.583573 7.643310 8.373049 7.781309 4.308748 5.357815 8.003830 7.951704 8.821078 2.847457 8.956230 8.684393 10.422649 2.450176 2.450187 1.415953 1.414160 0.000000 5.247091 2.812274 2.761126 2.111116 5.201682 6.535158 4.345818 1.104157 2.154130 6.612503 7.278684 3.026286 7.105952 5.175241 7.262227 6.499026 3.389643 2.535127 8.651503 6.776914 9.472718 7.803464 9.103863 0.000000 4.627204 3.964373 2.712790 2.167878 5.038741 6.355055 4.652580 1.120712 2.194352 5.842213 6.753793 3.579080 7.224446 5.786273 6.181677 6.958727 2.664566 2.970817 7.527734 5.490107 8.172243 6.350800 7.662398 1.792295 0.000000 4.302340 3.847496 2.097407 2.751473 4.864499 6.258869 4.529559 2.201791 1.104748 5.569235 6.595480 3.343197 7.222467 5.791632 5.825725 7.001479 2.888668 4.197443 7.217311 5.002939 7.816914 5.840761 7.225212 3.083636 2.599690 0.000000 4.881012 2.566723 2.106672 2.757402 4.930810 6.332400 4.107308 2.164013 1.102847 6.289000 7.032324 2.652183 6.986161 5.068182 6.896681 6.426381 3.639821 3.908639 8.315018 6.347826 9.114115 7.369054 8.704482 2.432918 3.089404 1.790788 0.000000 3.355811 7.084301 6.085974 9.621795 3.357466 2.268302 4.679061 8.227314 7.488853 2.206647 1.088114 5.961164 3.088466 5.076743 3.039405 4.447734 9.915007 10.617453 3.056704 4.425183 4.425598 5.460289 5.468803 8.339146 7.773729 7.642901 8.115742 0.000000 2.004001 3.230181 1.023426 4.400339 2.560220 3.932215 2.588058 3.123726 2.170349 3.378435 4.283446 2.080059 4.985803 3.996930 3.988108 4.987170 4.774412 5.588163 5.409045 3.644475 6.303430 4.879127 6.091072 3.541577 3.001612 2.369322 2.971866 5.351137 0.000000 4.507982 6.218240 6.297703 9.898099 3.450633 2.191683 4.001293 8.440404 7.754337 4.270681 2.998992 5.508041 1.094766 3.461462 5.614323 2.186405 10.607271 10.682319 6.028898 6.782105 7.428398 8.051864 8.340581 8.171937 8.252992 8.276650 8.075922 3.053288 6.009640 0.000000 4.645376 2.454053 4.017063 6.868745 3.372320 3.913255 2.144905 5.594605 5.049350 5.650169 5.322572 2.647606 3.463308 1.095080 7.016829 2.196856 7.991590 7.426924 8.139974 7.459187 9.437381 8.859812 9.764978 4.974212 5.909578 5.956013 4.922468 6.171011 4.511365 4.372569 0.000000 5.268566 4.888008 5.885046 9.140490 3.866865 3.423207 3.459561 7.760887 7.169711 5.691948 4.786977 4.686196 2.172358 2.172082 7.152224 1.094946 10.138408 9.734134 7.924368 8.018783 9.324130 9.405922 9.997758 7.224159 7.844636 7.940480 7.208854 5.250973 6.019758 2.515605 2.519141 0.000000 6.642778 6.177937 4.808832 2.174560 7.339031 8.659333 7.068856 2.827221 3.751519 7.712771 8.836391 5.900080 9.654963 8.265947 7.649401 9.459036 1.121135 2.791514 8.897809 6.578333 9.190178 6.974969 8.322492 3.716319 2.569338 3.485945 4.422437 9.812245 4.971718 10.674630 8.354014 10.367407 0.000000 7.686047 6.499658 5.445260 2.119791 8.279761 9.673052 7.820441 3.413928 4.079827 8.864435 9.969159 6.466604 10.594940 8.949050 8.867015 10.249727 1.104856 2.670855 10.164501 7.772176 10.470069 8.174067 9.562672 4.214068 3.722140 3.752957 4.339563 10.990940 5.808812 11.658652 8.881130 11.105438 1.800871 0.000000 6.102274 5.610456 4.088267 2.130554 6.822538 8.196096 6.534738 2.707047 2.854439 7.236193 8.390786 5.296535 9.215726 7.783138 7.194714 9.012353 1.104104 3.405234 8.497352 6.092097 8.823730 6.546112 7.952907 3.761049 2.895494 2.212164 3.371086 9.398020 4.277689 10.260145 7.878599 9.943187 1.799377 1.781492 0.000000 7.522611 5.678024 5.309205 2.181266 7.765931 9.062305 7.112703 2.837661 4.332598 8.743380 9.587391 5.868105 9.741365 7.973830 9.060512 9.232385 2.795291 1.120159 10.368828 8.287289 10.917288 8.969755 10.284249 2.889124 2.926132 4.729345 4.674640 10.598050 5.837105 10.769281 7.775353 9.947369 2.676074 3.113141 3.822014 0.000000 7.511147 4.659627 4.935234 2.120197 7.494373 8.819687 6.569025 2.687560 3.914116 8.864421 9.570227 5.199345 9.318455 7.243966 9.406437 8.591815 3.397897 1.103815 10.788088 8.764653 11.496374 9.628689 10.975628 2.297771 3.356516 4.562772 3.840441 10.626333 5.718110 10.375648 6.837048 9.198997 3.810215 3.661722 4.231155 1.800799 0.000000 8.376759 6.060132 5.839163 2.120077 8.612974 9.989494 7.843744 3.412806 4.560133 9.681004 10.567262 6.427612 10.653719 8.692931 9.988806 10.048063 2.674047 1.105455 11.347259 9.123974 11.868534 9.770666 11.150155 3.569934 3.946566 4.820198 4.560402 11.621331 6.485743 11.724627 8.379080 10.739124 3.120290 2.419941 3.665592 1.798086 1.786892 0.000000 4.143203 8.497281 6.925685 10.065653 4.877395 4.294405 6.285852 8.825361 8.116406 2.721701 2.844902 7.252567 5.395738 7.042732 2.187511 6.676307 10.006459 11.163567 1.095526 3.446123 2.168961 3.919264 3.439086 9.203144 8.210234 7.966111 8.906319 2.394641 5.979683 5.447918 8.121324 7.567260 9.767612 11.040401 9.380069 11.065592 11.402982 12.088378 0.000000 2.469392 5.926855 3.694074 6.042769 3.868062 4.676758 4.722301 5.055952 4.360000 2.732749 4.113103 4.726621 6.065480 6.078954 2.179483 6.638450 5.768254 7.284619 3.441414 1.093964 3.917783 2.174907 3.440954 5.765157 4.497498 3.916688 5.292408 4.884729 2.705281 6.834833 6.853303 7.733394 5.621835 6.754862 5.061325 7.307095 7.723893 8.075299 4.351637 0.000000 5.899823 10.297088 8.385266 10.984619 6.954281 6.640918 8.319058 9.951379 9.314702 4.668560 5.217937 9.023607 7.836032 9.265982 3.448900 9.061284 10.593953 12.127220 2.169919 3.919241 1.095426 3.438577 2.180616 10.536087 9.235388 8.910164 10.195257 4.883968 7.367284 7.936796 10.309446 9.998250 10.234433 11.533598 9.897943 11.961520 12.566872 12.942672 2.490288 5.013205 0.000000 4.881555 8.314946 6.010814 7.484979 6.296765 6.901867 7.220757 6.845661 6.327929 4.681829 6.010228 7.164034 8.318900 8.566016 3.448960 9.042001 6.746456 8.700514 3.919215 2.171534 3.438856 1.095452 2.178974 7.728265 6.184872 5.603456 7.265932 6.483526 5.094400 8.952388 9.353325 10.133039 6.408593 7.543740 5.976909 8.614314 9.368333 9.316118 5.014716 2.500023 4.346414 0.000000 6.190639 10.238405 8.039360 9.912012 7.518590 7.676997 8.706487 9.151846 8.606973 5.403991 6.436197 9.003970 9.040742 9.903407 3.942706 10.051470 9.225060 11.084543 3.442161 3.442951 2.183061 2.182248 1.095249 9.939883 8.421647 7.972208 9.536458 6.494087 7.041133 9.408183 10.835855 11.092508 8.816404 10.035356 8.485045 10.917982 11.708874 11.751679 4.341745 4.346148 2.514672 2.514055 0.000000 C19H20N2O2 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 0 288.2154999999998 AuxInfo=1/0/N:17,18,23,21,22,16,19,20,13,14,9,8,11,15,6,7,10,5,12,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:43OO1NNC3C3C3CCC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4;s3s8;s1;s6s10;s2s3s7;s6;s7;s10;s13s14;s4;s4;s15;s15;s19;s20;s21s22;s8;s8;s9;s9;s11;s3;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2732950 0.1574024 0.1023109 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= 81546 LenC2= 13230 LenP2D= 40845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.52D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 259 259 260 260 260 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -994.288678895822 -994.274327247665 0.014351648158 -994.156619212888 0.117708034777 -994.371080864324 -0.214461651436 -994.592126422185 -0.221045557861 -994.657841229404 -0.065714807220 -994.666021921370 -0.008180691966 -994.668435336930 -0.002413415560 -994.668906560196 -0.000471223265 -994.669005236062 -0.000098675866 -994.669020655849 -0.000015419787 -994.669050876132 -0.000030220282 -994.669050349072 0.000000527059 -994.669051342508 -0.000000993435 -994.669051412461 -0.000000069953 -994.669051466816 -0.000000054355 -994.669051472389 -0.000000005574 -994.669051472767 -0.000000000377 -994.669051472823 -0.000000000056 -994.669051472853 -0.000000000030 -994.669051473 20 9.896919090624e+02 -5.849928860076e+03 2.098213844325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679442089. IVT= 241564 IEndB= 241564 NGot= 2818572288 MDV= 2149081320 LenX= 2149081320 LenY= 2149007979 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213279. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 9.69D+02 2.20D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 2.26D+02 2.42D+00. 129 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.18D+00 1.01D-01. 129 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 4.76D-04 1.47D-03. 89 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 9.03D-08 3.00D-05. 13 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.08D-11 2.98D-07. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.92D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 620 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.829 33.903 340.149 -13.172 12.753 113.866 513.881 72.953 689.063 -42.269 38.809 181.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3237S Fri Sep 1 04:56:10 2017 -18.84277 -18.72296 -14.01793 -13.98495 -9.99688 -9.98371 -9.97731 -9.94101 -9.93175 -9.93075 -9.92388 -9.92383 -9.92381 -9.92283 -9.92183 -9.92181 -9.92118 -9.92075 -9.91498 -9.91332 -9.91168 -9.90827 -9.90460 -1.02668 -0.93625 -0.83921 -0.82623 -0.79842 -0.79242 -0.74933 -0.71537 -0.69908 -0.68999 -0.66999 -0.66353 -0.63213 -0.60519 -0.59052 -0.57221 -0.56072 -0.54604 -0.53520 -0.52800 -0.51307 -0.49231 -0.47884 -0.46316 -0.44515 -0.43577 -0.42433 -0.41761 -0.41588 -0.41204 -0.40785 -0.40307 -0.39439 -0.38985 -0.38260 -0.37662 -0.36663 -0.36442 -0.35367 -0.34625 -0.34547 -0.33959 -0.32931 -0.32727 -0.32508 -0.32156 -0.31852 -0.31613 -0.31003 -0.30733 -0.29236 -0.27905 -0.25301 -0.24211 -0.22519 -0.20994 -0.19970 -0.19863 -0.15539 -0.09233 -0.06387 -0.05238 -0.02949 0.00332 0.02967 0.03817 0.07343 0.07499 0.07910 0.09044 0.09902 0.10179 0.10919 0.11030 0.11735 0.11899 0.12191 0.12495 0.12800 0.13567 0.13633 0.14335 0.14903 0.15498 0.15644 0.16921 0.17300 0.17824 0.18148 0.18770 0.19056 0.19367 0.19971 0.20127 0.21281 0.21318 0.22163 0.22439 0.22631 0.23081 0.23365 0.24009 0.24501 0.25567 0.26031 0.26593 0.26814 0.27227 0.28208 0.28730 0.28940 0.29546 0.30255 0.30661 0.31061 0.31778 0.32111 0.33255 0.33593 0.33759 0.33959 0.34517 0.34675 0.35382 0.35727 0.36153 0.36568 0.36681 0.37269 0.37405 0.37800 0.37857 0.38515 0.38966 0.39265 0.39484 0.40053 0.40216 0.41472 0.41942 0.42963 0.43441 0.43970 0.44959 0.45334 0.46120 0.46700 0.47230 0.48416 0.48876 0.50373 0.51349 0.53585 0.54530 0.55570 0.57192 0.57998 0.59339 0.59913 0.60228 0.61311 0.62119 0.63352 0.64686 0.66245 0.66365 0.67891 0.69541 0.70575 0.72287 0.75153 0.76413 0.77396 0.78415 0.78475 0.80010 0.82876 0.83610 0.84430 0.85649 0.88934 0.89330 0.90896 0.92539 0.93653 0.94338 0.94691 0.95029 0.96579 0.98155 0.98901 1.00341 1.01541 1.02665 1.03623 1.03941 1.06192 1.07854 1.08967 1.09672 1.11536 1.11784 1.13036 1.13137 1.14458 1.15156 1.16918 1.18648 1.19725 1.22089 1.22792 1.24556 1.27325 1.28053 1.30610 1.33593 1.36778 1.39357 1.43915 1.46203 1.48139 1.53065 1.73048 1.78611 22.25182 22.39874 22.47355 22.50951 22.52215 22.54117 22.55865 22.56723 22.59019 22.59649 22.60919 22.64202 22.64475 22.66809 22.67747 22.70596 22.73893 22.76724 22.78892 31.51439 31.52687 41.52955 41.58166 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 O O N N 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 -0.346161 -0.285276 -0.396458 -0.086911 0.072825 0.342034 0.141969 -0.329333 -0.390217 0.295648 -0.501047 0.149477 -0.428579 -0.367097 0.326736 -0.224379 -0.617163 -0.618232 -0.373063 -0.364768 -0.237326 -0.228288 -0.240509 0.254341 0.175608 0.210739 0.260235 0.260713 0.348580 0.249690 0.280258 0.231062 0.187045 0.226540 0.217599 0.186173 0.236343 0.219655 0.227128 0.240114 0.230512 0.229854 0.233932 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N C C C C C C C C C C C C C C C C C C C -0.346161 -0.285276 -0.047878 -0.086911 0.072825 0.342034 0.141969 0.100615 0.080757 0.295648 -0.240335 0.149477 -0.178889 -0.086839 0.326736 0.006683 0.014021 0.023938 -0.145935 -0.124653 -0.006814 0.001567 -0.006577 0.00000 -1.74070251e+00 -1.12384531e+00 5.14788453e-01 2.87828514e+02 3.39029714e+01 3.40149295e+02 -1.31721922e+01 1.27529825e+01 1.13865650e+02 -5.6107 -4.1307 0.0002 0.0006 0.0006 2.0391 9.6229 18.4075 26.6818 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1733 18.3301 26.5644 38.4165 56.6592 68.0750 74.0245 96.2833 128.6724 142.0468 177.9607 191.4771 217.2869 234.6610 247.7688 257.9987 274.5985 299.0543 316.6415 332.3957 350.5812 387.8862 398.5548 414.8807 430.2304 469.1539 494.7063 510.9095 534.4785 563.3744 590.6000 613.3536 625.1124 634.2413 645.2675 682.9305 692.2302 717.7837 739.4931 746.8775 773.5586 802.8902 805.7995 828.6763 840.0079 846.9151 849.1612 885.1560 922.1237 933.2308 960.2221 977.3937 987.0914 988.0568 991.4355 997.5287 1018.3417 1030.6989 1034.1489 1038.5296 1054.8631 1069.1388 1077.3290 1082.6518 1092.3805 1138.8728 1145.5862 1166.7814 1174.5459 1184.8891 1189.8816 1193.4096 1221.7952 1253.2486 1263.2566 1273.8326 1290.1698 1303.0037 1308.8969 1327.1473 1328.3797 1372.5490 1381.6039 1402.6907 1418.5099 1419.5655 1439.0434 1439.7396 1449.8808 1462.3902 1464.1752 1467.6855 1476.4728 1479.6898 1482.0174 1486.5237 1521.2103 1574.8767 1587.4674 1593.6007 1609.1190 1616.6115 1619.0622 2841.5918 2844.8914 2863.9976 3016.8512 3019.0540 3023.7186 3052.3435 3077.8169 3082.7314 3092.7294 3129.6853 3136.9660 3139.9463 3149.7114 3155.4611 3161.6714 3169.7074 3173.1769 3224.2283 3507.5563 3.6375 3.8439 2.8352 5.0416 5.4630 4.4979 5.8716 2.3621 5.3669 4.3704 4.7272 2.5020 1.1440 1.8081 2.5597 2.9617 2.8316 6.0321 5.2194 6.2251 2.7207 3.4967 2.7833 2.7644 3.9142 4.2345 3.9690 4.5814 4.8712 3.6617 6.5517 6.4380 5.5807 1.2428 3.0606 5.2469 1.8455 5.3445 2.1383 2.5389 1.7089 1.6627 2.2992 3.8049 1.5741 4.0041 1.3674 8.3779 1.4557 1.3945 4.8943 1.3900 4.9310 6.2220 1.3388 1.3265 3.1553 1.9810 1.5932 2.5086 2.2940 2.6676 1.7500 1.6020 1.3527 1.4973 3.3427 1.3721 1.0805 1.4770 1.7881 1.1434 1.8940 3.2268 2.1330 2.0136 2.2465 1.1765 3.1604 1.4186 1.3753 1.3184 7.2469 2.7919 8.0406 1.1457 1.8005 1.3507 1.1501 1.0659 2.4232 1.0673 1.0533 1.0935 2.5547 1.0576 1.8115 5.9712 6.3169 7.1106 7.0506 7.1197 6.7410 1.0600 1.0643 1.0610 1.0626 1.0724 1.0700 1.0877 1.1006 1.1003 1.1041 1.0850 1.0880 1.0867 1.0934 1.0922 1.0960 1.0986 1.1002 1.0978 1.0797 0.0002 0.0008 0.0012 0.0044 0.0103 0.0123 0.0190 0.0129 0.0524 0.0520 0.0882 0.0540 0.0318 0.0587 0.0926 0.1162 0.1258 0.3178 0.3083 0.4052 0.1970 0.3100 0.2605 0.2803 0.4269 0.5491 0.5723 0.7046 0.8199 0.6847 1.3465 1.4270 1.2849 0.2945 0.7508 1.4418 0.5210 1.6223 0.6889 0.8345 0.6025 0.6315 0.8796 1.5394 0.6544 1.6921 0.5809 3.8675 0.7293 0.7156 2.6588 0.7824 2.8307 3.5789 0.7753 0.7777 1.9278 1.2399 1.0039 1.5941 1.5040 1.7966 1.1967 1.1063 0.9511 1.1442 2.5847 1.1006 0.8783 1.2217 1.4916 0.9595 1.6658 2.9860 2.0055 1.9251 2.2031 1.1769 3.1901 1.4721 1.4298 1.4633 8.1502 3.2365 9.5324 1.3603 2.1968 1.6497 1.4244 1.3431 3.0607 1.3546 1.3529 1.4106 3.3059 1.3769 2.4699 8.7257 9.3792 10.6394 10.7561 10.9628 10.4112 5.0431 5.0749 5.1275 5.6983 5.7588 5.7637 5.9708 6.1426 6.1607 6.2220 6.2614 6.3078 6.3126 6.3912 6.4075 6.4547 6.5035 6.5272 6.7242 7.8261 0.4397 0.2839 0.4300 1.5708 1.0146 0.5192 6.3288 1.8190 1.1693 2.7314 0.2528 1.1769 1.7841 0.1600 0.7441 2.0894 2.7734 0.1320 1.7450 14.6017 10.2726 4.0144 0.0035 1.3006 0.3464 2.8330 16.4891 15.2835 4.5099 0.2904 1.5447 0.2500 2.4504 58.8897 19.9720 4.6344 49.8696 0.6216 11.3741 62.7061 60.1214 4.8551 7.6509 13.4516 40.3880 8.3496 19.7777 13.7611 4.0899 0.1542 1.2255 0.0050 35.7620 2.2305 1.9433 0.1193 13.2399 2.7914 26.4661 1.0842 43.9909 19.8577 18.5403 7.7428 9.7207 3.0197 48.8228 3.6371 0.4530 9.5258 12.5265 1.0851 4.7468 10.5769 13.5502 1.0914 114.8959 1.0454 4.2362 2.8289 5.0521 0.7845 2.6154 18.7385 12.2034 5.4524 9.8023 10.4367 14.5068 9.6692 23.3840 8.8088 25.8122 18.2526 9.1450 5.5911 209.6685 10.4403 111.7327 4.4040 7.8505 71.6386 11.9698 60.5211 79.8907 224.9409 13.4826 39.2592 75.6057 5.6672 24.5611 53.7280 16.4662 3.9785 0.9101 6.9638 21.5195 5.5269 34.6496 23.1048 14.2177 5.6494 89.4197 8 8 7 7 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 -0.01 -0.01 -0.02 -0.01 -0.01 -0.07 0.00 -0.02 0.02 0.01 0.01 0.04 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 -0.01 -0.02 0.02 0.02 0.03 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.03 0.01 -0.01 0.02 0.01 -0.01 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