Gaussian 09 GINC-KIMIK2123 CBGUSER 000118366 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 314.1849999999998 0 1 AuxInfo=1/0/N:16,23,24,9,21,22,13,14,11,15,17,8,18,12,10,19,20,7,5,6,3,4,2,1/E:(2,3)(5,6)(16,17)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:45OOOOO1O1NC3CC3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1;s8s10;s2s10;s8;s12s13;s7;s9;s1s2;s15;s3s5s18;s4s6s18;s3;s4;s21;s22;s9;s9;s11;s13;s14;s15;s16;s16;s16;s17;s17;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20247.inp" -scrdir="/scratch/" chk=000118366.chk nprocshared=8 mem=28GB #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 000118366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 12 13 13 14 15 15 16 16 16 17 17 18 18 21 21 21 22 22 22 23 23 23 24 24 24 10 17 12 17 19 21 20 22 19 20 8 9 15 11 13 16 25 26 11 12 27 14 14 28 29 18 30 31 32 33 34 35 19 20 23 36 37 24 38 39 40 41 42 43 44 45 1.3609 1.4422 1.3609 1.4421 1.3606 1.4315 1.3605 1.4313 1.2224 1.222 1.4288 1.4708 1.3603 1.397 1.406 1.5166 1.0963 1.0979 1.3798 1.3761 1.085 1.3798 1.397 1.0875 1.0839 1.3432 1.0873 1.0946 1.095 1.095 1.0961 1.096 1.489 1.4877 1.5139 1.0957 1.0957 1.5138 1.0954 1.0958 1.0951 1.095 1.0935 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 19 20 8 8 9 7 7 11 7 7 7 16 16 25 1 1 11 8 8 10 2 2 10 8 8 14 12 12 13 7 7 18 9 9 9 31 31 32 1 1 1 2 2 34 15 15 19 3 3 5 4 4 6 3 3 3 23 23 36 4 4 4 24 24 38 21 21 21 40 40 41 22 22 22 43 43 44 1 2 3 4 7 7 7 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 17 17 21 22 9 15 15 11 13 13 16 25 26 25 26 26 11 12 12 10 27 27 10 14 14 14 28 28 13 29 29 18 30 30 31 32 33 32 33 33 2 34 35 34 35 35 19 20 20 5 18 18 6 18 18 23 36 37 36 37 37 24 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 101.0067 101.0133 115.6035 115.5665 116.0817 123.9965 119.8786 119.7758 119.6293 120.5949 110.1441 111.966 110.0586 109.476 109.3019 105.7824 125.9228 112.3224 121.7547 117.6501 121.6868 120.6626 112.3216 125.9327 121.7457 120.6029 120.6055 118.7876 117.6518 121.5242 120.8237 130.173 110.4702 119.1881 110.2269 111.5306 111.3099 107.9346 107.9199 107.7728 113.336 108.6489 108.6848 108.6612 108.6838 108.7381 116.3907 119.2612 124.348 126.2851 109.1221 124.5745 126.4135 108.9682 124.6025 109.0116 109.4633 109.4482 109.7611 109.746 109.3962 109.0083 109.5751 109.4045 109.7845 109.7227 109.3319 110.5763 110.5886 110.9802 106.842 108.87 108.8692 110.9657 110.5446 110.5911 108.8437 108.8846 106.8993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 10 10 10 17 17 12 12 12 21 21 19 19 19 22 22 20 20 20 9 9 15 15 8 8 8 15 15 15 8 8 9 9 7 7 13 13 7 7 11 11 7 7 7 25 25 25 26 26 26 1 1 12 12 1 1 11 11 2 2 10 10 8 8 28 28 7 7 30 30 15 15 20 20 15 15 19 19 3 3 3 36 36 36 37 37 37 4 4 4 38 38 38 39 39 39 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 10 10 17 17 17 12 12 17 17 17 19 19 21 21 21 20 20 22 22 22 8 8 8 8 9 9 9 9 9 9 15 15 15 15 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 11 12 2 34 35 10 14 1 34 35 5 18 23 36 37 6 18 24 38 39 11 13 11 13 16 25 26 16 25 26 18 30 18 30 10 27 10 27 14 28 14 28 31 32 33 31 32 33 31 32 33 8 27 8 27 2 14 2 14 13 29 13 29 12 29 12 29 19 20 19 20 3 5 3 5 4 6 4 6 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 -179.9704 -0.0264 0.0474 120.9369 -120.8962 0.0308 179.9481 -0.049 -120.9316 120.8951 0.0103 -178.4853 -179.9997 -59.9306 59.9587 -0.0057 -178.6041 -179.997 -59.8339 60.0181 -117.6126 62.4082 59.9856 -119.9937 89.1038 -32.9616 -150.3153 -88.5997 149.3349 31.9812 30.2119 -154.6423 -152.2761 22.8697 -179.9685 0.2893 0.0106 -179.7317 179.9831 0.7158 0.004 -179.2634 178.9123 59.0343 -61.3715 -57.5604 -177.4383 62.1559 57.8775 -62.0004 177.5938 179.9154 -0.3396 -0.0236 179.7214 -0.003 -179.9243 179.9436 0.0223 -179.9169 -0.1225 -0.0068 179.7876 -0.006 -179.8019 179.2745 -0.5214 179.1322 -0.7214 4.3422 -175.5114 178.5225 -0.0047 -1.6322 179.8406 -121.3725 59.9978 58.7863 -119.8434 -58.9687 59.1702 -179.8956 -178.8539 -60.715 60.2192 60.8889 179.0278 -60.038 -179.8115 59.3257 -58.8659 60.1546 -60.7082 -178.8998 -60.0234 179.1138 60.9222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88977 LenC2= 15060 LenP2D= 46697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.71D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00179 0.00413 0.00546 0.00583 0.00673 0.01040 0.01140 0.01274 0.01284 0.01531 0.01707 0.01884 0.02069 0.02126 0.02195 0.02216 0.02231 0.02251 0.02274 0.02311 0.02338 0.02361 0.02435 0.03556 0.04002 0.04383 0.05437 0.05485 0.05520 0.05594 0.05609 0.05655 0.05709 0.05739 0.05751 0.05805 0.05837 0.06654 0.07633 0.07680 0.09545 0.09824 0.11200 0.11355 0.11608 0.11848 0.12855 0.13565 0.13661 0.15564 0.15795 0.15940 0.15986 0.15998 0.16000 0.16002 0.16003 0.16011 0.16015 0.16026 0.16105 0.16373 0.21666 0.21886 0.22092 0.22429 0.22910 0.23233 0.23924 0.24070 0.24399 0.24704 0.24829 0.24913 0.24961 0.25034 0.25346 0.25569 0.26293 0.27836 0.28102 0.30878 0.31011 0.31283 0.33414 0.33658 0.33938 0.34009 0.34045 0.34136 0.34161 0.34162 0.34184 0.34194 0.34235 0.34240 0.34240 0.34244 0.34261 0.34289 0.34401 0.34436 0.34812 0.35095 0.35157 0.35487 0.35751 0.35897 0.37002 0.38253 0.38578 0.40780 0.41165 0.41964 0.43122 0.45298 0.45746 0.48074 0.49022 0.49471 0.49946 0.51810 0.52798 0.53084 0.55503 0.77665 0.89650 0.94443 RFO step: Lambda=-4.17142991D-08. 1 2 0.00126243 0.00000054 0.00000037 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.68272 2.81286 2.68006 2.81012 2.65040 2.81518 2.64029 2.82237 2.38943 2.37392 2.73310 2.82323 2.59885 2.69648 2.67435 2.91433 2.08613 2.08660 2.63286 2.66747 2.06352 2.63888 2.68257 2.06741 2.06441 2.62278 2.07587 2.08862 2.08713 2.08663 2.07936 2.09110 2.78553 2.82222 2.88354 2.08898 2.08902 2.88449 2.08770 2.08975 2.08546 2.08542 2.08916 2.09004 2.08559 2.08537 1.83043 1.83038 2.01851 2.03307 2.04425 2.16231 2.06137 2.07940 2.08896 2.11427 1.96597 1.88757 1.88502 1.92104 1.93067 1.87042 2.22099 1.92467 2.13727 2.03350 2.12154 2.12802 1.92767 2.23280 2.12194 2.11711 2.08325 2.08203 2.04213 2.12008 2.12065 2.27869 2.00084 2.00362 1.92263 1.93558 1.93713 1.88872 1.88751 1.89078 1.87549 1.90269 1.90162 1.90254 1.90384 1.97512 2.01594 2.16857 2.09423 2.13447 1.94883 2.19920 2.14712 1.94377 2.19201 1.86080 1.89563 1.89444 1.96321 1.96355 1.88419 1.86505 1.89767 1.87445 1.96787 1.96365 1.89185 1.93367 1.93430 1.91820 1.89122 1.89287 1.89250 1.91679 1.92977 1.93514 1.89384 1.89015 1.89717 3.01402 -0.15198 0.24338 2.30291 -1.81712 0.15365 -3.03021 -0.24388 -2.30351 1.81518 0.03539 3.13951 3.13469 -1.02896 1.01542 0.08862 -3.07727 -2.82440 -0.69568 1.34797 -2.03868 1.06752 0.91217 -2.26482 1.35784 -0.76918 -2.78796 -1.60438 2.55179 0.53302 0.26886 -2.86277 -3.06522 0.08634 3.11548 -0.04299 0.00981 3.13452 -3.10147 0.08335 0.00401 -3.09436 -3.12780 1.06486 -1.03781 -1.01984 -3.11036 1.07016 1.04387 -1.04665 3.13387 3.09521 -0.02943 -0.01925 3.13929 -0.00099 -3.10345 3.11758 0.01513 -3.09558 0.01895 -0.00049 3.11404 -0.00868 -3.12320 3.08972 -0.02480 -3.09379 0.14933 0.03782 -3.00225 -2.94547 0.15697 0.09924 -3.08151 -2.11659 0.99994 1.13082 -2.03583 -1.05026 1.04980 3.14133 -3.12625 -1.02619 1.06535 1.02445 3.12451 -1.06713 -3.08739 1.10636 -0.99916 1.11188 -0.97756 -3.08307 -1.03433 -3.12377 1.05390 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00005 -0.00004 -0.00005 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00000 0.00000 0.00001 -0.00006 -0.00003 0.00006 0.00006 0.00006 0.00001 0.00015 0.00013 0.00017 0.00016 0.00057 0.00053 0.00096 0.00092 0.00007 0.00011 0.00007 -0.00028 -0.00025 -0.00028 -0.00074 -0.00078 -0.00035 -0.00039 -0.00001 -0.00011 0.00003 -0.00007 0.00000 -0.00004 -0.00005 -0.00008 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00008 0.00000 0.00010 0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00000 0.00003 0.00003 0.00006 0.00006 -0.00019 -0.00029 -0.00015 -0.00025 -0.00023 -0.00020 -0.00011 -0.00008 0.00055 0.00070 0.00044 0.00059 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00003 0.00023 0.00016 0.00019 0.00021 0.00013 0.00017 0.00020 0.00012 0.00016 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00009 -0.00005 -0.00009 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 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0.00028 0.00075 0.00082 0.00077 0.00079 0.00086 0.00081 -0.00021 -0.00005 -0.00023 -0.00008 0.00008 0.00019 -0.00002 0.00008 -0.00007 -0.00010 0.00003 0.00000 -0.00005 -0.00007 -0.00003 -0.00011 -0.00012 -0.00008 -0.00009 -0.00011 -0.00007 0.00007 -0.00004 -0.00001 -0.00012 -0.00002 -0.00003 0.00004 0.00003 -0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00004 0.00003 -0.00002 0.00015 0.00022 -0.00001 0.00006 -0.00020 -0.00021 -0.00025 -0.00026 0.00056 0.00048 0.00062 0.00055 0.00002 0.00003 0.00003 -0.00003 -0.00003 -0.00002 0.00004 0.00005 0.00006 -0.00028 -0.00022 -0.00023 -0.00028 -0.00021 -0.00023 -0.00019 -0.00013 -0.00014 0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00014 -0.00006 -0.00013 0.00001 0.00000 0.00004 -0.00008 -0.00004 0.00000 -0.00002 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00004 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00006 0.00001 0.00009 -0.00012 0.00009 -0.00012 0.00005 0.00007 -0.00002 -0.00001 0.00007 -0.00007 -0.00001 0.00004 0.00007 0.00000 -0.00007 -0.00001 -0.00005 0.00006 0.00000 -0.00008 0.00008 -0.00005 -0.00001 0.00006 -0.00002 -0.00003 0.00005 0.00009 -0.00001 -0.00008 0.00001 -0.00001 -0.00005 0.00001 0.00003 0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00032 -0.00030 -0.00002 -0.00006 0.00008 -0.00004 -0.00006 0.00010 0.00003 0.00006 0.00004 -0.00003 -0.00004 -0.00004 0.00004 0.00002 0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00007 -0.00004 -0.00006 -0.00005 -0.00001 0.00007 0.00006 0.00007 0.00002 0.00005 0.00024 0.00025 0.00025 0.00027 0.00035 -0.00111 -0.00113 -0.00110 0.00078 0.00083 0.00113 0.00119 0.00082 0.00093 0.00084 0.00051 0.00061 0.00053 -0.00095 -0.00083 -0.00059 -0.00047 0.00007 0.00007 0.00001 0.00002 -0.00007 -0.00013 -0.00002 -0.00008 -0.00003 -0.00004 -0.00002 -0.00010 -0.00011 -0.00009 -0.00010 -0.00011 -0.00008 0.00005 0.00004 -0.00001 -0.00001 0.00001 -0.00003 0.00005 0.00001 -0.00007 -0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00008 0.00005 -0.00004 -0.00007 -0.00016 -0.00019 -0.00043 -0.00041 -0.00037 -0.00034 0.00111 0.00119 0.00106 0.00113 0.00002 0.00003 0.00004 -0.00005 -0.00004 -0.00003 0.00006 0.00008 0.00008 -0.00005 -0.00006 -0.00004 -0.00007 -0.00008 -0.00006 0.00001 -0.00001 0.00002 2.68272 2.81284 2.68009 2.81010 2.65043 2.81504 2.64023 2.82225 2.38944 2.37391 2.73314 2.82316 2.59881 2.69648 2.67433 2.91438 2.08613 2.08660 2.63287 2.66748 2.06353 2.63887 2.68257 2.06742 2.06441 2.62274 2.07588 2.08863 2.08713 2.08664 2.07936 2.09111 2.78555 2.82227 2.88356 2.08899 2.08903 2.88449 2.08772 2.08975 2.08547 2.08542 2.08916 2.09003 2.08558 2.08539 1.83042 1.83037 2.01857 2.03308 2.04434 2.16219 2.06146 2.07928 2.08901 2.11434 1.96596 1.88756 1.88509 1.92097 1.93065 1.87046 2.22106 1.92467 2.13719 2.03350 2.12149 2.12808 1.92767 2.23272 2.12202 2.11705 2.08324 2.08210 2.04211 2.12005 2.12070 2.27877 2.00083 2.00354 1.92264 1.93558 1.93708 1.88873 1.88754 1.89079 1.87552 1.90268 1.90162 1.90254 1.90381 1.97512 2.01593 2.16889 2.09393 2.13445 1.94877 2.19928 2.14708 1.94371 2.19211 1.86083 1.89569 1.89448 1.96318 1.96351 1.88415 1.86509 1.89769 1.87450 1.96782 1.96360 1.89185 1.93367 1.93430 1.91819 1.89123 1.89285 1.89251 1.91679 1.92981 1.93512 1.89383 1.89016 1.89714 3.01401 -0.15194 0.24331 2.30286 -1.81717 0.15360 -3.03022 -0.24381 -2.30344 1.81525 0.03541 3.13956 3.13493 -1.02871 1.01567 0.08890 -3.07692 -2.82551 -0.69681 1.34687 -2.03790 1.06836 0.91331 -2.26362 1.35866 -0.76826 -2.78711 -1.60387 2.55240 0.53355 0.26791 -2.86360 -3.06581 0.08588 3.11555 -0.04292 0.00982 3.13454 -3.10154 0.08322 0.00399 -3.09444 -3.12784 1.06482 -1.03782 -1.01994 -3.11048 1.07007 1.04377 -1.04676 3.13378 3.09526 -0.02939 -0.01926 3.13928 -0.00099 -3.10348 3.11763 0.01514 -3.09565 0.01891 -0.00051 3.11405 -0.00866 -3.12321 3.08980 -0.02475 -3.09383 0.14926 0.03766 -3.00244 -2.94590 0.15656 0.09888 -3.08185 -2.11548 1.00113 1.13188 -2.03470 -1.05024 1.04983 3.14137 -3.12630 -1.02623 1.06532 1.02452 3.12459 -1.06705 -3.08745 1.10629 -0.99920 1.11181 -0.97764 -3.08313 -1.03432 -3.12377 1.05392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.004616 0.001262 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.017038e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 12 13 13 14 15 15 16 16 16 17 17 18 18 21 21 21 22 22 22 23 23 23 24 24 24 10 17 12 17 19 21 20 22 19 20 8 9 15 11 13 16 25 26 11 12 27 14 14 28 29 18 30 31 32 33 34 35 19 20 23 36 37 24 38 39 40 41 42 43 44 45 1.4196 1.4885 1.4182 1.4871 1.4025 1.4897 1.3972 1.4935 1.2644 1.2562 1.4463 1.494 1.3753 1.4269 1.4152 1.5422 1.1039 1.1042 1.3933 1.4116 1.092 1.3964 1.4196 1.094 1.0924 1.3879 1.0985 1.1053 1.1045 1.1042 1.1003 1.1066 1.474 1.4935 1.5259 1.1054 1.1055 1.5264 1.1048 1.1058 1.1036 1.1036 1.1055 1.106 1.1036 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 12 19 20 8 8 9 7 7 11 7 7 7 16 16 25 1 1 11 8 8 10 2 2 10 8 8 14 12 12 13 7 7 18 9 9 9 31 31 32 1 1 1 2 2 34 15 15 19 3 3 5 4 4 6 3 3 3 23 23 36 4 4 4 24 24 38 21 21 21 40 40 41 22 22 22 43 43 44 1 2 3 4 7 7 7 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 17 17 21 22 9 15 15 11 13 13 16 25 26 25 26 26 11 12 12 10 27 27 10 14 14 14 28 28 13 29 29 18 30 30 31 32 33 32 33 33 2 34 35 34 35 35 19 20 20 5 18 18 6 18 18 23 36 37 36 37 37 24 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 104.8757 104.8731 115.6522 116.4866 117.1269 123.8913 118.1079 119.1408 119.6885 121.1389 112.6419 108.1496 108.0037 110.0676 110.619 107.1672 127.2531 110.2755 122.4563 116.5111 121.5552 121.9264 110.4473 127.93 121.5783 121.3013 119.3612 119.2918 117.0052 121.4716 121.5045 130.5591 114.6398 114.7989 110.1586 110.9008 110.9895 108.2157 108.1463 108.3338 107.4575 109.0161 108.955 109.0073 109.0818 113.1659 115.505 124.2502 119.9903 122.296 111.6599 126.0051 123.021 111.3696 125.5931 106.616 108.6118 108.5435 112.4839 112.5032 107.9562 106.8597 108.7286 107.3982 112.7504 112.5088 108.3951 110.791 110.8272 109.9045 108.359 108.4532 108.4324 109.8238 110.5678 110.8754 108.5091 108.2975 108.6999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 10 10 10 17 17 12 12 12 21 21 19 19 19 22 22 20 20 20 9 9 15 15 8 8 8 15 15 15 8 8 9 9 7 7 13 13 7 7 11 11 7 7 7 25 25 25 26 26 26 1 1 12 12 1 1 11 11 2 2 10 10 8 8 28 28 7 7 30 30 15 15 20 20 15 15 19 19 3 3 3 36 36 36 37 37 37 4 4 4 38 38 38 39 39 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 10 10 17 17 17 12 12 17 17 17 19 19 21 21 21 20 20 22 22 22 8 8 8 8 9 9 9 9 9 9 15 15 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178.4214 -0.4974 -178.9461 177.0277 -1.421 -177.2614 8.5558 2.1667 -172.016 -168.7629 8.9937 5.6861 -176.5573 -121.2718 57.2925 64.7911 -116.6446 -60.1757 60.1489 179.9852 -179.1208 -58.7962 61.0401 58.6969 179.0215 -61.1422 -176.8947 63.3896 -57.2477 63.7059 -56.0099 -176.6472 -59.2629 -178.9786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.1849999999998 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0.000000 1.488501 1.487052 8.218360 5.372002 8.820407 5.767989 6.017460 4.645964 6.910199 2.305638 3.668944 2.303332 4.644720 3.673134 6.713231 6.945428 0.000000 5.395587 6.536400 2.380340 2.388133 2.441906 2.447938 2.509957 3.102356 3.809109 4.504885 3.326549 5.321393 4.193836 5.226175 1.387917 4.627160 6.645884 0.000000 6.577331 7.913418 1.402532 3.067892 1.264432 3.551495 3.761191 4.539694 4.833992 5.841096 4.662021 6.747376 5.652380 6.698889 2.420939 5.526695 7.901951 1.474040 0.000000 4.659562 5.618169 2.741265 1.397180 3.761019 1.256224 3.133017 3.054114 4.606097 3.868640 3.063539 4.557943 3.880796 4.593534 2.547526 5.488317 5.776066 1.493455 2.569819 0.000000 8.277386 9.715248 1.489728 4.255038 2.737110 5.054576 6.183327 6.832807 7.263951 7.788047 6.788258 8.711838 7.862931 8.774768 4.859554 7.937615 9.585423 3.751734 2.448553 4.228064 0.000000 4.060922 5.182009 4.007494 1.493536 5.656366 2.764437 5.215852 4.595630 6.701216 3.992455 3.940891 4.694890 5.209444 5.279817 4.845992 7.341377 4.988893 3.772366 4.447851 2.458472 5.217013 0.000000 8.767686 10.134060 2.418208 4.652886 4.230374 5.487171 7.286575 7.735441 8.487010 8.413955 7.598910 9.274214 8.655749 9.411388 6.042894 9.227414 9.983279 4.786876 3.721679 4.835018 1.525903 5.214177 0.000000 3.782716 5.324707 4.921381 2.425481 6.433864 4.203696 6.115015 5.405207 7.546075 4.230758 4.399445 5.114983 6.116838 6.014506 5.786933 7.920849 4.714511 4.789164 5.342832 3.703971 5.949259 1.526408 5.885065 0.000000 6.157355 6.204329 6.851502 6.122983 5.899425 5.069923 2.116165 2.655863 1.103930 4.805836 3.896193 4.842553 2.720180 3.976804 3.296378 2.182972 6.861068 4.547165 5.689624 5.101896 8.097008 7.102464 9.241992 8.003995 0.000000 6.965947 7.465607 5.969912 5.981840 4.579760 5.157866 2.114462 3.394025 1.104180 5.694632 4.481857 6.057094 3.970418 5.354745 2.558560 2.190187 7.932207 3.910196 4.678450 4.922014 7.013986 7.209115 8.307113 8.145906 1.776919 0.000000 2.837517 4.500942 4.925896 2.953993 4.818567 3.796416 2.723452 2.204382 3.817116 2.177761 1.091967 3.453782 3.470038 3.982562 2.937699 3.832868 4.215126 3.046241 4.164573 3.048601 6.223672 3.894907 7.100011 4.158795 4.397187 4.609051 0.000000 5.277489 4.682544 6.697525 5.397710 6.560173 3.811652 2.686640 2.172089 3.003266 3.873983 3.458413 3.395852 1.094027 2.175245 3.816811 4.155637 5.681429 4.518845 5.905703 4.355196 8.112690 5.945808 8.941335 6.994872 2.354148 3.662235 4.365821 0.000000 4.498154 2.844765 8.152360 6.072396 8.467879 4.772560 4.670023 3.465719 5.169575 3.446231 3.982910 2.176311 2.197569 1.092436 5.770378 5.899251 4.220237 6.144769 7.609858 5.458114 9.638126 6.060982 10.216513 6.834949 4.528691 6.030618 5.074825 2.525894 0.000000 6.456277 7.510842 3.874365 4.378708 2.385403 4.165805 2.087513 3.422178 2.559032 5.402405 4.029715 6.153783 4.512495 5.818206 1.098504 3.261752 7.691087 2.100475 2.506005 3.491175 4.851365 5.789033 6.198370 6.674220 3.538690 2.257727 3.736888 4.572444 6.700115 0.000000 6.946666 7.532515 7.786237 7.254920 6.249841 6.897506 3.475607 4.194868 2.185126 5.870161 4.863529 6.281751 4.758467 5.819639 4.272472 1.105253 7.806052 5.617324 6.440566 6.524560 8.825086 8.429428 10.160635 9.021729 2.514741 2.532015 4.920314 4.737042 6.500445 4.045421 0.000000 6.157853 7.254418 6.383415 5.954825 4.812951 6.059323 2.809588 3.677545 2.193971 5.220058 4.010343 5.992713 4.714052 5.811832 3.172038 1.104461 7.278415 4.370412 5.038527 5.409550 7.357993 7.243860 8.705921 7.731510 3.104465 2.543850 3.714368 4.954938 6.703896 2.893316 1.790138 0.000000 5.197551 5.921202 7.203779 6.076273 6.079288 5.966055 2.798917 2.987528 2.194893 4.204379 3.316440 4.734632 3.702108 4.550184 3.783720 1.104197 6.065361 4.936169 5.980924 5.555740 8.388470 7.114723 9.591156 7.557721 2.545191 3.110379 3.424164 4.069787 5.371493 3.973223 1.789138 1.790616 0.000000 2.119846 2.118472 8.457236 5.543004 9.309144 6.070266 6.818894 5.460889 7.825715 3.124677 4.448101 3.122587 5.458452 4.450425 7.386488 7.929583 1.100349 7.135363 8.315990 6.111324 9.778456 4.880819 10.014070 4.428399 7.804923 8.810444 4.907213 6.474716 4.907185 8.395589 8.828278 8.206191 7.087685 0.000000 2.123718 2.124077 9.044061 6.254470 9.447677 6.704583 6.501217 5.171105 7.213707 2.927930 4.198015 2.926221 5.172478 4.207542 7.291135 7.040523 1.106564 7.368999 8.621570 6.645736 10.394574 5.992778 10.872486 5.620643 7.137573 8.281052 4.681537 6.190832 4.698281 8.200152 7.811428 7.395197 6.060588 1.842078 0.000000 9.017750 10.334690 2.119544 5.038715 2.669945 5.449386 6.332168 7.155339 7.262560 8.393444 7.307817 9.244976 8.130630 9.155977 4.985634 8.015704 10.314995 4.068702 2.707561 4.742063 1.105442 6.062483 2.200119 6.920993 8.083226 6.851207 6.800926 8.240642 9.977934 4.798643 8.813902 7.452225 8.593179 10.574866 11.113328 0.000000 8.319389 9.971981 2.118679 4.529296 2.683791 5.689851 6.401899 7.081073 7.417028 7.929960 6.895710 8.982696 8.237893 9.151029 5.066763 7.884825 9.700239 4.065347 2.700838 4.694846 1.105460 5.580210 2.200371 6.074601 8.339402 7.193250 6.181824 8.566211 10.082116 4.953450 8.762617 7.179301 8.320078 9.914891 10.433913 1.788161 0.000000 3.660887 4.318615 4.711401 2.123850 6.207547 2.458690 5.016276 4.174103 6.465806 3.454527 3.640160 3.876400 4.520067 4.409709 4.913918 7.188541 4.362291 4.040976 4.986301 2.599531 6.029789 1.104764 6.084794 2.203335 6.702118 7.055811 3.900790 5.258299 5.098075 5.950415 8.245142 7.258079 6.890417 4.278171 5.424119 6.773127 6.469747 0.000000 5.146385 6.094236 3.816712 2.107429 5.800283 2.991709 5.878202 5.400739 7.371099 5.033870 4.919566 5.622866 5.944421 6.071179 5.355771 8.133814 5.993266 4.138806 4.568191 2.843154 4.872190 1.105849 4.592697 2.201186 7.774402 7.759403 4.869996 6.554709 6.767538 6.233501 9.208749 8.012885 8.005774 5.801868 7.026584 5.709117 5.377933 1.792894 0.000000 8.203541 9.666386 2.670180 4.221685 4.658777 5.419237 7.378292 7.649899 8.669935 8.012805 7.324071 8.922023 8.590399 9.212862 6.210361 9.325254 9.398597 4.880823 3.997061 4.709933 2.177551 4.598471 1.103576 5.062657 9.418581 8.625835 6.793098 8.999594 10.040859 6.497267 10.316527 8.803565 9.568308 9.344139 10.289421 3.113268 2.547852 5.563506 3.975286 0.000000 8.910522 10.039236 2.670492 4.763526 4.650966 5.164790 7.317187 7.717896 8.537555 8.471108 7.712770 9.185119 8.486521 9.216664 6.143802 9.435865 10.031227 4.883015 4.001381 4.756037 2.177995 5.172290 1.103558 6.051917 9.191729 8.342136 7.360692 8.689070 9.934983 6.379688 10.359817 9.027433 9.806390 10.041059 10.977261 2.548708 3.113751 5.912510 4.411985 1.789665 0.000000 9.792544 11.218892 3.392205 5.715052 4.869502 6.580996 8.255454 8.775246 9.393125 9.473243 8.634287 10.363322 9.722181 10.504590 6.968757 10.090748 11.027891 5.771228 4.583761 5.920081 2.167772 6.260797 1.105536 6.828254 10.184220 9.144611 8.083328 9.985356 11.314080 7.011333 10.990462 9.506342 10.500747 11.041562 11.901938 2.549787 2.550730 7.159045 5.616288 1.792331 1.792082 0.000000 4.233486 5.479749 5.803166 3.397964 7.465460 4.863615 7.044059 6.222083 8.478092 4.836084 5.236765 5.523495 6.764587 6.473437 6.786227 8.888067 4.864697 5.779740 6.340972 4.575830 6.770920 2.167534 6.507945 1.106002 8.854875 9.106235 5.121863 7.639653 7.178403 7.708249 9.981265 8.757902 8.471158 4.336684 5.798063 7.751551 6.953274 2.569885 2.538610 5.625571 6.586326 7.412861 0.000000 2.815609 4.637408 5.416819 2.701381 6.585108 4.449094 5.785068 4.958873 7.133336 3.467114 3.769637 4.473053 5.704200 5.523475 5.636511 7.343007 3.841656 4.855075 5.572971 3.898986 6.524226 2.175228 6.666939 1.103646 7.573401 7.840004 3.514945 6.675200 6.394602 6.533973 8.428846 7.180879 6.863673 3.656062 4.659389 7.463305 6.548758 2.531920 3.112252 5.894354 6.895986 7.618840 1.793396 0.000000 4.569415 6.329409 4.620591 2.654658 6.149249 4.755133 6.508968 5.999283 7.923185 5.024319 4.983707 6.044141 6.871442 6.916457 5.982165 8.223692 5.626402 4.895103 5.154605 4.039264 5.432515 2.179027 5.314809 1.103531 8.503823 8.437166 4.521254 7.722164 7.791505 6.744207 9.326712 7.889431 7.938438 5.371572 6.450282 6.474759 5.423071 3.115494 2.560330 4.403051 5.647978 6.166342 1.790916 1.793535 0.000000 0.3271309 0.1671507 0.1246442 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= 270 270 270 270 270 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88977 LenC2= 14994 LenP2D= 46244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.50D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 270 270 270 270 270 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1164.49904020896 -1164.44054002563 0.058500183337 -1164.77169973834 -0.331159712709 -1164.84078468562 -0.069084947283 -1164.96745717751 -0.126672491896 -1164.97460033567 -0.007143158161 -1164.97585232863 -0.001251992950 -1164.97618616800 -0.000333839378 -1164.97621454582 -0.000028377813 -1164.97654707909 -0.000332533276 -1164.97654703555 0.000000043541 -1164.97654776655 -0.000000731004 -1164.97654805532 -0.000000288764 -1164.97654810531 -0.000000049991 -1164.97654810846 -0.000000003146 -1164.97654810872 -0.000000000259 -1164.97654810885 -0.000000000138 -1164.97654810884 0.000000000016 -1164.97654811 18 1.161560323516e+03 -7.095855675260e+03 2.583486729963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738268. IVT= 261160 IEndB= 261160 NGot= 3758096384 MDV= 2961690569 LenX= 2961690569 LenY= 2961610604 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03338752e+00 -3.58438822e-01 2.42961688e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003395829 -0.011329849 0.018554876 -0.017155658 -0.015221543 -0.002755936 -0.001873184 -0.017024809 -0.012618843 0.001950366 -0.004455816 0.017547490 0.032621891 0.037822415 0.023992754 -0.023122725 -0.005288524 -0.042819984 -0.020635181 -0.005185001 -0.010274619 0.004466664 0.005129805 -0.013364291 0.007762635 0.008794166 0.005243041 0.033499677 0.030256495 -0.001858767 0.006914747 -0.000399521 0.014256215 0.010477816 0.024868821 -0.033534655 -0.000322138 0.007710230 -0.005195651 -0.004135073 0.004842065 -0.010898846 -0.005815912 0.042026303 0.001578860 -0.005258797 0.007746402 0.007024235 -0.041916748 -0.053706496 0.031101020 0.014106745 -0.018290866 0.003562614 -0.059723779 -0.022845591 -0.018398405 0.038731906 0.020737068 0.032249934 0.026509949 -0.007091637 0.004842934 -0.008929813 -0.027165606 -0.007382152 -0.006572903 -0.004816278 -0.004249648 0.003900282 0.002467709 0.007692253 -0.003347738 -0.006645817 -0.003577445 0.005432389 0.000011571 -0.002872397 0.003839985 0.001030878 0.003968574 0.003923026 0.001626958 -0.002441825 -0.003558186 -0.001884206 -0.004784350 0.012658807 0.003082327 0.001357578 -0.002091307 0.007563697 0.000677719 0.005202528 -0.000039650 0.003589172 -0.004926201 -0.003189666 0.002223222 0.002876585 -0.006610602 -0.000873608 -0.005824941 0.002652556 0.003288116 0.004061184 0.007316905 0.000388220 0.001423523 0.004865165 0.006521663 -0.006514223 0.002698945 -0.005352314 0.000263511 0.000668387 -0.008277202 -0.002393724 -0.004776187 0.004008563 0.001231179 -0.000471005 -0.006538419 0.006376315 -0.000245932 0.002012617 -0.002739553 -0.005373016 -0.003052372 -0.004100299 0.000407008 0.005275748 0.006122202 -0.002268257 0.000164310 0.059723779 0.015174144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1165.01802592959 -1165.01804145754 -0.000015527949 -1165.01804128256 0.000000174979 -1165.01804154477 -0.000000262210 -1165.01804156774 -0.000000022971 -1165.01804157492 -0.000000007174 -1165.01804157566 -0.000000000748 -1165.01804157573 -0.000000000069 -1165.01804157569 0.000000000039 -1165.01804158 9 1.159590048407e+03 -7.026808918961e+03 2.550420674744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738268. IVT= 261160 IEndB= 261160 NGot= 3758096384 MDV= 2961690569 LenX= 2961690569 LenY= 2961610604 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820849 -18.819806 -18.787169 -18.783225 -18.743688 -18.733338 -14.054136 -10.026317 -10.016671 -10.008780 -9.980655 -9.979152 -9.960725 -9.955969 -9.951987 -9.941731 -9.941548 -9.926648 -9.925208 -9.921411 -9.909925 -9.900984 -9.884600 -9.884006 -1.037798 -0.989973 -0.980886 -0.954137 -0.911487 -0.904001 -0.895791 -0.796659 -0.735530 -0.712712 -0.702333 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1.444880 1.544393 1.678790 1.730888 1.747702 1.766274 1.786720 1.799772 22.273836 22.369786 22.451035 22.498020 22.507220 22.516084 22.528086 22.563937 22.571034 22.589356 22.610027 22.630013 22.633615 22.636049 22.694912 22.748170 22.764263 31.543568 41.525552 41.533465 41.538721 41.548204 41.576953 41.584147 29.116250 29.116365 29.115421 29.115583 29.116733 29.117508 22.046043 15.959550 15.955822 15.956522 15.953791 15.953804 15.956456 15.954838 15.958603 15.959562 15.959708 15.954983 15.953353 15.954953 15.952472 15.956968 15.956635 15.956516 2.304949 2.454755 2.495873 2.814927 2.786076 2.761417 1.916846 1.600395 1.639196 1.651117 1.667587 1.591732 1.549953 1.605370 1.736156 1.680438 1.567866 1.640731 1.650249 1.626552 1.671157 1.659941 1.619742 1.521404 1.432453 1.428939 1.339157 1.539300 1.476336 1.619764 1.180269 1.109982 1.242357 1.425878 1.279563 2.052172 1.972063 1.633492 1.628955 1.184512 1.479851 1.464982 1.478917 1.346375 1.214144 1.343928 1.537741 2.164377 1.491912 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2.700232 1.891712 2.396678 3.483439 2.604574 2.367967 2.205635 2.460033 2.418376 2.151172 2.384716 2.623994 2.621092 2.605008 2.382587 2.458101 2.619731 2.632646 2.648189 2.538726 2.772748 2.683102 2.746341 2.776534 2.838814 2.800458 2.841063 2.887248 2.864444 2.782203 2.859091 2.790406 2.962491 2.850250 2.905314 2.915038 2.866956 2.901605 2.849677 2.874489 2.825389 2.730539 2.652765 2.649286 2.522000 2.635809 2.674322 2.614037 2.719865 2.687875 2.669452 2.711196 2.773371 2.786607 2.916013 2.789727 3.065123 2.706807 2.713704 3.020017 2.997279 2.784820 2.919152 2.954392 2.998022 3.007060 2.960390 4.165578 5.076158 5.251751 5.300124 5.408473 5.410963 5.464135 57.405260 57.405878 57.392671 57.405855 57.405438 57.406456 57.408962 57.403416 57.399976 57.393966 57.385791 57.385988 57.383210 57.388860 57.399670 57.398284 57.385491 80.069945 105.843868 105.849505 105.846690 105.839355 105.841143 105.839169 1.159590048407D+03 PT10481.100S 2017-08-25T19:30:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.219815 -0.211720 -0.235767 -0.210336 -0.250020 -0.212341 -0.213396 0.528711 -0.401271 0.220575 -0.532091 0.135674 -0.358270 -0.320902 -0.288139 -0.668772 -0.261977 0.075132 0.166580 0.157291 -0.228456 -0.222402 -0.686749 -0.690973 0.242751 0.236317 0.285038 0.251534 0.256628 0.271736 0.221503 0.232338 0.233993 0.236330 0.238235 0.221382 0.220526 0.219899 0.225788 0.226477 0.228633 0.211961 0.209279 0.229854 0.229236 0.00000 -18.73334 -14.05414 -10.02632 -10.01667 -10.00878 -9.98066 -9.97915 -9.96072 -9.95597 -9.95199 -9.94173 -9.94155 -9.92665 -9.92521 -9.92141 -9.90993 -9.90098 -9.88460 -9.88401 -1.03780 -0.98997 -0.98089 -0.95414 -0.91149 -0.90400 -0.89579 -0.79666 -0.73553 -0.71271 -0.70233 -0.69565 -0.68847 -0.67246 -0.63585 -0.60347 -0.59208 -0.57886 -0.57462 -0.56037 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.276181 -0.258965 -0.275840 -0.255402 -0.290666 -0.236177 -0.214458 0.509938 -0.373512 0.232076 -0.478921 0.162714 -0.382312 -0.318962 -0.267799 -0.656551 -0.207206 0.091921 0.170838 0.177922 -0.218979 -0.221012 -0.678138 -0.688390 0.233361 0.227998 0.305873 0.246437 0.252595 0.272665 0.222416 0.232852 0.233396 0.242859 0.234575 0.224268 0.223794 0.231648 0.224901 0.228023 0.230462 0.206535 0.202467 0.247843 0.229096 0.00000 -1.41063061e+00 3.45436591e-02 4.48246558e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5855 0.0878 1.1393 3.7632 -130.4877 -119.0233 -146.4201 -8.2143 -4.3615 -6.3388 1.4893 12.9537 -14.4430 -8.2143 -4.3615 -6.3388 1.7402 21.9582 13.6600 -46.1015 -64.8844 11.2141 -27.4068 14.9137 -0.3666 8.8239 -6541.7482 -3219.5188 -820.3190 -72.1657 -216.1257 64.2179 11.5238 13.9810 12.5920 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AuxInfo=1/0/N:16,23,24,9,21,22,13,14,11,15,17,8,18,12,10,19,20,7,5,6,3,4,2,1/E:(2,3)(5,6)(16,17)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:45OOOOO1O1NC3CC3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1;s8s10;s2s10;s8;s12s13;s7;s9;s1s2;s15;s3s5s18;s4s6s18;s3;s4;s21;s22;s9;s9;s11;s13;s14;s15;s16;s16;s16;s17;s17;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000118366 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H21NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.1849999999998 0 1 AuxInfo=1/0/N:16,23,24,9,21,22,13,14,11,15,17,8,18,12,10,19,20,7,5,6,3,4,2,1/E:(2,3)(5,6)(16,17)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:45OOOOO1O1NC3CC3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1;s8s10;s2s10;s8;s12s13;s7;s9;s1s2;s15;s3s5s18;s4s6s18;s3;s4;s21;s22;s9;s9;s11;s13;s14;s15;s16;s16;s16;s17;s17;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22324.inp" -scrdir="/scratch/" chk=000118366-Freq.chk nprocshared=8 mem=31GB #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 000118366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000076 0.000018 0.030499 0.010196 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.306050e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2151.7801763926 282 660 282 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.1849999999998 AuxInfo=1/0/N:16,23,24,9,21,22,13,14,11,15,17,8,18,12,10,19,20,7,5,6,3,4,2,1/E:(2,3)(5,6)(16,17)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:45OOOOO1O1NC3CC3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1;s8s10;s2s10;s8;s12s13;s7;s9;s1s2;s15;s3s5s18;s4s6s18;s3;s4;s21;s22;s9;s9;s11;s13;s14;s15;s16;s16;s16;s17;s17;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398966 0.000000 6.944762 8.270904 0.000000 4.163190 5.548960 2.920726 0.000000 7.450062 8.865655 2.336861 4.235506 0.000000 4.913441 5.317509 3.609469 2.333058 4.714370 0.000000 4.990184 5.636891 4.876014 4.088366 4.186634 3.427813 0.000000 3.760226 4.191876 5.406544 3.790464 5.222086 3.130632 1.446294 0.000000 5.995131 6.459206 6.082693 5.561159 4.936306 4.828898 1.493990 2.508827 0.000000 1.419632 2.324346 6.369858 3.800070 6.696155 3.994450 3.725388 2.398344 4.718512 0.000000 2.520139 3.649530 5.388070 3.237117 5.412608 3.449377 2.477452 1.426917 3.575139 1.393251 0.000000 2.323080 1.418224 7.243274 4.729424 7.645078 4.289563 4.234854 2.789128 5.067346 1.411562 2.458555 0.000000 4.185617 3.763250 6.405236 4.714531 6.389330 3.486031 2.474280 1.415202 3.114904 2.780895 2.475355 2.401124 0.000000 3.646482 2.529065 7.288563 5.153493 7.545685 4.087610 3.785070 2.470909 4.435561 2.450916 2.890610 1.396437 1.419553 0.000000 5.514848 6.494895 3.629875 3.508237 2.829902 3.182394 1.375254 2.490246 2.461569 4.426521 3.093780 5.151080 3.619684 4.860691 0.000000 5.989755 6.734994 6.837952 6.165198 5.461813 5.926230 2.526725 3.233440 1.542197 4.912363 3.820976 5.451655 4.009363 5.099564 3.331208 0.000000 1.488501 1.487052 8.218359 5.372002 8.820407 5.767989 6.017460 4.645964 6.910199 2.305637 3.668944 2.303332 4.644719 3.673134 6.713231 6.945427 0.000000 5.395587 6.536400 2.380339 2.388133 2.441906 2.447938 2.509957 3.102356 3.809109 4.504885 3.326549 5.321394 4.193836 5.226175 1.387917 4.627160 6.645884 0.000000 6.577331 7.913419 1.402532 3.067892 1.264432 3.551495 3.761191 4.539695 4.833992 5.841097 4.662021 6.747377 5.652381 6.698889 2.420939 5.526695 7.901951 1.474040 0.000000 4.659562 5.618169 2.741265 1.397180 3.761019 1.256224 3.133017 3.054115 4.606098 3.868640 3.063539 4.557943 3.880796 4.593534 2.547526 5.488316 5.776065 1.493455 2.569820 0.000000 8.277385 9.715248 1.489728 4.255038 2.737110 5.054576 6.183327 6.832807 7.263950 7.788047 6.788258 8.711838 7.862931 8.774767 4.859553 7.937614 9.585422 3.751734 2.448553 4.228064 0.000000 4.060922 5.182009 4.007494 1.493536 5.656366 2.764437 5.215852 4.595630 6.701216 3.992455 3.940891 4.694891 5.209443 5.279817 4.845991 7.341376 4.988893 3.772365 4.447851 2.458472 5.217012 0.000000 8.767685 10.134060 2.418207 4.652886 4.230374 5.487171 7.286575 7.735441 8.487010 8.413955 7.598909 9.274214 8.655749 9.411387 6.042894 9.227414 9.983278 4.786875 3.721679 4.835018 1.525903 5.214176 0.000000 3.782716 5.324707 4.921381 2.425481 6.433864 4.203696 6.115015 5.405207 7.546075 4.230758 4.399445 5.114983 6.116838 6.014505 5.786933 7.920848 4.714511 4.789164 5.342831 3.703971 5.949258 1.526408 5.885064 0.000000 6.157355 6.204330 6.851502 6.122983 5.899426 5.069923 2.116165 2.655864 1.103930 4.805837 3.896194 4.842554 2.720181 3.976804 3.296379 2.182972 6.861068 4.547166 5.689624 5.101896 8.097009 7.102465 9.241992 8.003996 0.000000 6.965946 7.465607 5.969912 5.981840 4.579760 5.157866 2.114462 3.394025 1.104179 5.694632 4.481857 6.057094 3.970418 5.354744 2.558561 2.190186 7.932206 3.910196 4.678450 4.922014 7.013986 7.209115 8.307113 8.145905 1.776919 0.000000 2.837516 4.500942 4.925895 2.953992 4.818567 3.796417 2.723452 2.204383 3.817117 2.177761 1.091967 3.453782 3.470038 3.982562 2.937699 3.832869 4.215126 3.046242 4.164573 3.048601 6.223672 3.894906 7.100011 4.158794 4.397188 4.609052 0.000000 5.277489 4.682544 6.697525 5.397709 6.560173 3.811652 2.686639 2.172088 3.003265 3.873983 3.458413 3.395852 1.094027 2.175245 3.816811 4.155636 5.681429 4.518845 5.905702 4.355195 8.112690 5.945808 8.941335 6.994872 2.354147 3.662234 4.365822 0.000000 4.498153 2.844765 8.152360 6.072395 8.467879 4.772560 4.670023 3.465718 5.169575 3.446231 3.982910 2.176311 2.197569 1.092437 5.770378 5.899251 4.220237 6.144769 7.609858 5.458113 9.638125 6.060982 10.216512 6.834949 4.528692 6.030618 5.074825 2.525894 0.000000 6.456277 7.510842 3.874365 4.378707 2.385403 4.165804 2.087513 3.422178 2.559032 5.402405 4.029715 6.153783 4.512495 5.818205 1.098504 3.261752 7.691086 2.100475 2.506004 3.491174 4.851364 5.789032 6.198370 6.674219 3.538691 2.257727 3.736888 4.572443 6.700114 0.000000 6.946665 7.532514 7.786237 7.254920 6.249842 6.897506 3.475607 4.194869 2.185126 5.870162 4.863530 6.281751 4.758467 5.819639 4.272473 1.105253 7.806052 5.617325 6.440567 6.524560 8.825086 8.429429 10.160636 9.021729 2.514741 2.532015 4.920315 4.737042 6.500446 4.045422 0.000000 6.157853 7.254418 6.383415 5.954825 4.812951 6.059323 2.809588 3.677545 2.193972 5.220058 4.010343 5.992713 4.714052 5.811831 3.172038 1.104461 7.278414 4.370413 5.038526 5.409550 7.357992 7.243859 8.705920 7.731509 3.104465 2.543849 3.714368 4.954937 6.703896 2.893316 1.790138 0.000000 5.197551 5.921202 7.203778 6.076273 6.079288 5.966055 2.798917 2.987528 2.194894 4.204380 3.316441 4.734632 3.702107 4.550183 3.783720 1.104196 6.065360 4.936169 5.980924 5.555739 8.388470 7.114723 9.591156 7.557721 2.545191 3.110378 3.424164 4.069786 5.371493 3.973223 1.789138 1.790616 0.000000 2.119846 2.118472 8.457236 5.543004 9.309145 6.070266 6.818894 5.460889 7.825715 3.124676 4.448101 3.122586 5.458451 4.450425 7.386488 7.929583 1.100349 7.135363 8.315991 6.111324 9.778455 4.880819 10.014070 4.428400 7.804923 8.810444 4.907213 6.474716 4.907184 8.395589 8.828278 8.206190 7.087685 0.000000 2.123718 2.124077 9.044061 6.254470 9.447678 6.704584 6.501217 5.171105 7.213707 2.927930 4.198015 2.926220 5.172477 4.207541 7.291135 7.040522 1.106564 7.368999 8.621571 6.645736 10.394574 5.992779 10.872485 5.620643 7.137574 8.281052 4.681537 6.190831 4.698281 8.200152 7.811428 7.395197 6.060588 1.842078 0.000000 9.017750 10.334690 2.119544 5.038714 2.669944 5.449386 6.332168 7.155339 7.262559 8.393444 7.307817 9.244976 8.130631 9.155977 4.985633 8.015704 10.314994 4.068701 2.707560 4.742063 1.105442 6.062482 2.200119 6.920992 8.083227 6.851207 6.800926 8.240641 9.977933 4.798642 8.813902 7.452225 8.593179 10.574866 11.113327 0.000000 8.319389 9.971981 2.118679 4.529296 2.683791 5.689851 6.401900 7.081074 7.417028 7.929961 6.895710 8.982697 8.237894 9.151029 5.066763 7.884826 9.700239 4.065347 2.700839 4.694847 1.105460 5.580210 2.200371 6.074601 8.339403 7.193250 6.181824 8.566211 10.082116 4.953450 8.762618 7.179301 8.320078 9.914891 10.433913 1.788161 0.000000 3.660887 4.318615 4.711401 2.123849 6.207547 2.458690 5.016276 4.174103 6.465806 3.454527 3.640159 3.876400 4.520067 4.409709 4.913917 7.188540 4.362291 4.040975 4.986301 2.599530 6.029788 1.104764 6.084793 2.203335 6.702118 7.055811 3.900790 5.258299 5.098075 5.950414 8.245142 7.258078 6.890417 4.278171 5.424119 6.773126 6.469747 0.000000 5.146385 6.094237 3.816712 2.107429 5.800283 2.991709 5.878202 5.400739 7.371099 5.033870 4.919566 5.622866 5.944421 6.071178 5.355770 8.133814 5.993266 4.138805 4.568191 2.843154 4.872189 1.105849 4.592696 2.201187 7.774402 7.759403 4.869996 6.554709 6.767537 6.233501 9.208749 8.012885 8.005774 5.801868 7.026585 5.709117 5.377933 1.792894 0.000000 8.203541 9.666387 2.670180 4.221686 4.658778 5.419238 7.378293 7.649900 8.669936 8.012806 7.324071 8.922024 8.590399 9.212862 6.210361 9.325255 9.398597 4.880823 3.997062 4.709933 2.177551 4.598471 1.103576 5.062656 9.418582 8.625835 6.793098 8.999594 10.040859 6.497268 10.316528 8.803566 9.568309 9.344140 10.289422 3.113268 2.547853 5.563506 3.975286 0.000000 8.910522 10.039237 2.670493 4.763527 4.650966 5.164790 7.317187 7.717897 8.537555 8.471109 7.712770 9.185120 8.486522 9.216664 6.143802 9.435866 10.031227 4.883015 4.001382 4.756037 2.177995 5.172290 1.103558 6.051917 9.191730 8.342137 7.360692 8.689071 9.934983 6.379688 10.359818 9.027434 9.806391 10.041059 10.977261 2.548709 3.113751 5.912511 4.411984 1.789665 0.000000 9.792544 11.218892 3.392206 5.715052 4.869502 6.580996 8.255455 8.775247 9.393125 9.473243 8.634287 10.363322 9.722181 10.504589 6.968757 10.090748 11.027891 5.771228 4.583761 5.920081 2.167773 6.260797 1.105536 6.828254 10.184221 9.144612 8.083328 9.985356 11.314080 7.011333 10.990463 9.506342 10.500747 11.041563 11.901939 2.549787 2.550731 7.159045 5.616288 1.792331 1.792082 0.000000 4.233486 5.479749 5.803166 3.397965 7.465461 4.863616 7.044059 6.222084 8.478092 4.836084 5.236765 5.523496 6.764588 6.473437 6.786227 8.888067 4.864697 5.779741 6.340973 4.575830 6.770920 2.167535 6.507945 1.106002 8.854876 9.106235 5.121862 7.639653 7.178403 7.708249 9.981266 8.757902 8.471158 4.336684 5.798063 7.751551 6.953274 2.569886 2.538611 5.625571 6.586326 7.412862 0.000000 2.815609 4.637408 5.416819 2.701382 6.585109 4.449094 5.785069 4.958874 7.133336 3.467114 3.769637 4.473053 5.704200 5.523474 5.636511 7.343006 3.841655 4.855075 5.572971 3.898986 6.524226 2.175229 6.666939 1.103646 7.573402 7.840004 3.514944 6.675200 6.394602 6.533973 8.428846 7.180879 6.863673 3.656062 4.659389 7.463305 6.548759 2.531920 3.112253 5.894355 6.895987 7.618840 1.793396 0.000000 4.569415 6.329409 4.620591 2.654658 6.149249 4.755133 6.508969 5.999284 7.923186 5.024319 4.983707 6.044141 6.871442 6.916457 5.982165 8.223692 5.626402 4.895103 5.154605 4.039264 5.432515 2.179028 5.314808 1.103531 8.503824 8.437166 4.521253 7.722164 7.791505 6.744206 9.326712 7.889430 7.938439 5.371572 6.450283 6.474758 5.423071 3.115494 2.560330 4.403051 5.647978 6.166343 1.790916 1.793535 0.000000 C17H21NO6 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 0 314.1849999999998 AuxInfo=1/0/N:16,23,24,9,21,22,13,14,11,15,17,8,18,12,10,19,20,7,5,6,3,4,2,1/E:(2,3)(5,6)(16,17)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:45OOOOO1O1NC3CC3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1;s8s10;s2s10;s8;s12s13;s7;s9;s1s2;s15;s3s5s18;s4s6s18;s3;s4;s21;s22;s9;s9;s11;s13;s14;s15;s16;s16;s16;s17;s17;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3271310 0.1671507 0.1246442 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= 17391 NPrTT= 88977 LenC2= 14994 LenP2D= 46244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.50D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 270 270 270 270 270 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1164.55654510466 -1164.68360393408 -0.127058829428 -1164.73069253329 -0.047088599210 -1164.16675771501 0.563934818285 -1164.98327625406 -0.816518539047 -1165.01086062808 -0.027584374021 -1165.01720617095 -0.006345542874 -1165.01775465968 -0.000548488728 -1165.01781302285 -0.000058363169 -1165.01782527872 -0.000012255873 -1165.01804523926 -0.000219960539 -1165.01804491702 0.000000322242 -1165.01804607896 -0.000001161948 -1165.01804667474 -0.000000595773 -1165.01804672225 -0.000000047512 -1165.01804672619 -0.000000003943 -1165.01804672694 -0.000000000751 -1165.01804672705 -0.000000000111 -1165.01804672708 -0.000000000023 -1165.01804673 19 1.159589974098e+03 -7.026808770509e+03 2.550420573292e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738736. IVT= 261628 IEndB= 261628 NGot= 4160749568 MDV= 3364343285 LenX= 3364343285 LenY= 3364263320 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490419. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 5.62D+02 1.69D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.99D+02 2.12D+00. 135 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 6.96D-01 5.41D-02. 135 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 4.89D-04 2.01D-03. 95 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 5.23D-08 1.66D-05. 7 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 4.07D-12 1.86D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.27D-15 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 645 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.376 -6.241 236.100 13.702 9.524 159.209 463.009 -25.112 419.913 64.034 32.651 329.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3894.900S 2017-08-25T19:38:23.000+02:00 -18.82085 -18.81981 -18.78717 -18.78323 -18.74369 -18.73334 -14.05414 -10.02632 -10.01667 -10.00878 -9.98066 -9.97916 -9.96073 -9.95597 -9.95199 -9.94173 -9.94155 -9.92665 -9.92521 -9.92141 -9.90993 -9.90098 -9.88460 -9.88401 -1.03780 -0.98997 -0.98089 -0.95414 -0.91149 -0.90400 -0.89579 -0.79666 -0.73553 -0.71271 -0.70233 -0.69566 -0.68847 -0.67246 -0.63585 -0.60347 -0.59208 -0.57887 -0.57462 -0.56037 -0.53568 -0.51318 -0.50231 -0.47870 -0.47759 -0.47286 -0.46909 -0.46177 -0.43293 -0.42770 -0.42016 -0.41927 -0.41194 -0.40654 -0.39983 -0.38871 -0.38645 -0.37624 -0.37204 -0.36774 -0.36308 -0.35838 -0.35303 -0.34417 -0.34171 -0.33981 -0.33667 -0.33402 -0.33167 -0.32592 -0.32200 -0.31690 -0.31089 -0.30732 -0.29812 -0.28770 -0.28181 -0.27681 -0.24073 -0.23491 -0.23147 -0.21944 -0.20751 -0.20018 -0.17817 -0.06775 -0.05092 -0.04087 -0.02803 0.01705 0.03924 0.04198 0.05713 0.06826 0.07698 0.08005 0.08612 0.08729 0.09131 0.09638 0.10253 0.10632 0.11446 0.11795 0.12005 0.12125 0.12901 0.14529 0.15091 0.15717 0.16045 0.16264 0.16657 0.16998 0.17330 0.17425 0.17548 0.17852 0.18411 0.18796 0.19474 0.19645 0.19998 0.20255 0.20431 0.21337 0.21752 0.22717 0.23084 0.23619 0.24157 0.24438 0.25074 0.25828 0.26209 0.26871 0.27146 0.27482 0.28088 0.28665 0.29001 0.29208 0.29387 0.29969 0.30899 0.31365 0.31926 0.32424 0.32646 0.33767 0.34130 0.34853 0.35534 0.36660 0.37147 0.37515 0.38525 0.39302 0.39616 0.39628 0.40162 0.41158 0.41393 0.41827 0.42823 0.43415 0.44510 0.45108 0.45932 0.46402 0.47821 0.48028 0.48836 0.49364 0.50798 0.51993 0.52338 0.53808 0.54925 0.55402 0.56637 0.58682 0.59785 0.60544 0.61323 0.63165 0.64209 0.64910 0.71210 0.71624 0.72314 0.72871 0.74859 0.76116 0.76727 0.78230 0.78815 0.80647 0.82074 0.82425 0.83532 0.84785 0.85543 0.86851 0.87888 0.88806 0.90146 0.91575 0.92120 0.92938 0.94433 0.95094 0.95394 0.96378 0.96490 0.97727 0.99058 1.00021 1.01130 1.02664 1.04351 1.05821 1.06729 1.07486 1.07796 1.07837 1.08305 1.08773 1.09647 1.09919 1.10855 1.12891 1.13818 1.14817 1.15618 1.16995 1.18804 1.20520 1.21782 1.25328 1.26430 1.28809 1.31073 1.31480 1.38079 1.40129 1.44487 1.54439 1.67879 1.73089 1.74770 1.76627 1.78672 1.79977 22.27383 22.36978 22.45104 22.49802 22.50722 22.51608 22.52808 22.56393 22.57103 22.58936 22.61003 22.63001 22.63362 22.63605 22.69491 22.74817 22.76426 31.54357 41.52555 41.53346 41.53872 41.54820 41.57695 41.58415 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.276188 -0.258949 -0.275834 -0.255388 -0.290679 -0.236160 -0.214409 0.509843 -0.373548 0.232142 -0.478912 0.162663 -0.382270 -0.318913 -0.267841 -0.656579 -0.207259 0.091904 0.170867 0.177894 -0.218990 -0.220989 -0.678159 -0.688403 0.233372 0.228005 0.305876 0.246432 0.252588 0.272679 0.222419 0.232863 0.233405 0.242877 0.234583 0.224265 0.223796 0.231652 0.224899 0.228029 0.230468 0.206542 0.202469 0.247838 0.229099 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O N C C C C C C C C C C C C C C C C C -0.276188 -0.258949 -0.275834 -0.255388 -0.290679 -0.236160 -0.214409 0.509843 0.087829 0.232142 -0.173036 0.162663 -0.135837 -0.066325 0.004838 0.032109 0.270200 0.091904 0.170867 0.177894 0.229071 0.235562 -0.013121 -0.008997 0.00000 1.40661937e+00 4.36350441e-03 -4.61730263e-01 2.78375713e+02 -6.24070469e+00 2.36099613e+02 1.37019082e+01 9.52375237e+00 1.59208807e+02 -0.0007 -0.0005 -0.0003 5.4492 6.0116 9.3152 21.2794 33.2073 37.2002 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1699 33.1101 37.1616 39.1528 42.3175 48.9671 57.6902 67.0549 73.5701 80.9775 99.5400 103.7031 112.2593 141.7454 160.6792 176.2627 204.6823 210.8120 225.0833 237.4422 247.3246 259.1594 271.8204 291.2522 313.7020 333.9748 354.4922 368.4953 389.9342 412.9776 418.4972 434.1080 499.3966 506.9882 546.0822 584.7298 600.3900 636.6322 671.2107 683.1185 708.2492 714.2181 719.7209 764.8353 779.1719 787.6352 792.2654 800.0876 807.5212 809.0193 824.1388 834.2115 862.7725 872.1094 881.2773 928.4047 940.6025 955.5575 972.3735 1000.1753 1022.6478 1033.8269 1048.1040 1071.9194 1072.3421 1084.6855 1102.8518 1112.0624 1113.4174 1128.5069 1131.9811 1135.9590 1137.9782 1154.8974 1174.0435 1229.1976 1247.3622 1248.1143 1256.5538 1259.6114 1269.2569 1340.2750 1343.3414 1358.7811 1361.0600 1376.4040 1389.2298 1390.2227 1398.2588 1399.1415 1410.4063 1449.2754 1462.0738 1466.2213 1466.9550 1472.4814 1474.5627 1475.7007 1477.1684 1485.6760 1487.3732 1488.1652 1488.7805 1574.7622 1607.0810 1609.3439 1630.1926 1635.5763 2987.8665 2990.4806 2993.4408 2999.5519 3004.0147 3005.2606 3018.8224 3062.3859 3065.0102 3070.2464 3086.1111 3087.1008 3090.2235 3099.2367 3104.8531 3105.0768 3112.9989 3113.5512 3158.6085 3185.2158 3187.8749 4.8670 3.0816 4.2970 2.8519 3.1981 3.2222 3.9259 2.7914 5.0309 5.0545 3.6598 2.6754 4.6404 3.3267 4.1168 5.4635 1.3563 3.8162 2.0592 5.4114 1.9091 1.8791 1.7334 2.4346 5.1842 4.8713 4.6506 3.3944 5.2652 4.8277 3.7243 4.3197 4.4742 5.5415 6.0449 5.7592 5.0363 4.3809 8.7779 8.5132 6.2709 4.3992 5.8037 6.9795 5.8613 1.4017 2.0298 1.1009 1.4140 1.4995 3.6339 7.1923 1.8147 4.1688 2.8112 1.3805 2.4324 1.4197 5.2797 3.3302 2.3937 3.0191 3.3901 1.9156 2.3042 2.1995 2.3906 2.1981 2.1456 1.1272 1.5803 1.4593 1.4922 2.3125 2.1982 3.3155 1.2112 1.1373 1.7185 2.9762 1.2992 1.2827 1.3631 1.4330 1.3184 2.9343 1.3718 1.7997 1.2889 1.2919 2.6211 4.1519 1.0407 1.0433 1.0586 1.4406 1.0734 1.2430 1.1669 1.2567 1.1805 1.0705 1.0704 10.4257 11.2393 8.2946 8.5816 7.4894 1.0354 1.0358 1.0358 1.0613 1.0583 1.0579 1.0605 1.1065 1.1058 1.1028 1.0981 1.0992 1.0985 1.1028 1.1024 1.1025 1.1098 1.0900 1.0897 1.0950 1.0953 0.0013 0.0020 0.0035 0.0026 0.0034 0.0046 0.0077 0.0074 0.0160 0.0195 0.0214 0.0170 0.0345 0.0394 0.0626 0.1000 0.0335 0.0999 0.0615 0.1798 0.0688 0.0744 0.0755 0.1217 0.3006 0.3201 0.3443 0.2716 0.4717 0.4851 0.3843 0.4796 0.6574 0.8392 1.0621 1.1602 1.0696 1.0461 2.3300 2.3407 1.8533 1.3222 1.7712 2.4055 2.0966 0.5123 0.7507 0.4152 0.5433 0.5782 1.4542 2.9490 0.7959 1.8681 1.2864 0.7011 1.2679 0.7637 2.9412 1.9628 1.4749 1.9012 2.1942 1.2968 1.5611 1.5247 1.7132 1.6016 1.5672 0.8457 1.1931 1.1095 1.1386 1.8173 1.7852 2.9515 1.1103 1.0438 1.5987 2.7822 1.2332 1.3576 1.4492 1.5589 1.4389 3.2752 1.5599 2.0493 1.4847 1.4900 3.0720 5.1380 1.3107 1.3214 1.3422 1.8403 1.3751 1.5949 1.5001 1.6342 1.5387 1.3968 1.3978 15.2330 17.1026 12.6573 13.4368 11.8043 5.4460 5.4577 5.4682 5.6262 5.6266 5.6294 5.6941 6.1139 6.1208 6.1250 6.1617 6.1718 6.1808 6.2408 6.2615 6.2626 6.3368 6.2258 6.4055 6.5455 6.5580 0.1055 0.8234 0.8129 1.0333 0.4507 0.3085 2.0108 1.7258 0.3253 0.5435 1.0772 11.1677 4.2876 0.6022 0.7203 0.3235 2.9254 3.5185 4.4921 0.1848 1.2793 2.4886 8.6206 1.0998 3.2062 3.9917 4.2688 8.3616 0.9434 4.2145 0.9758 6.6163 7.3108 5.9733 8.2775 6.9097 2.4339 17.5130 1.3056 2.2290 9.0843 3.1890 10.9380 8.9244 12.6136 9.0158 19.5195 2.8186 4.6397 26.4258 0.5657 30.3429 11.3048 16.8988 6.7823 1.8409 2.5264 17.9294 146.8642 61.7842 41.9106 157.0488 44.6596 30.4671 15.5434 33.4532 434.0858 3.7256 15.8645 30.5314 112.6975 5.4769 16.0853 251.9252 17.4571 384.1866 8.1009 0.1267 83.2699 81.8380 15.9972 10.9361 23.3834 10.3794 0.4552 6.7514 28.9097 41.8533 17.9597 12.7035 9.5663 47.4089 12.6041 11.2480 34.8341 63.2517 21.7284 60.2394 50.5192 18.6265 89.8949 15.9278 7.3302 579.0231 146.0275 4.4570 12.9163 411.4869 20.4566 20.9527 24.3206 132.0779 24.7113 28.7929 27.6637 10.3887 9.2895 1.6518 30.1402 40.9154 38.9884 34.7220 39.3054 39.5491 24.0987 1.8643 5.7036 1.4770 1.9986 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 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