Gaussian 09 GINC-KIMIK2022 CBGUSER 000229192 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.2217999999998 0 1 AuxInfo=1/0/N:15,11,12,10,13,19,20,17,18,9,21,16,14,6,7,8,4,5,2,3,1/E:(6,7)(8,9)(17,18)(19,20)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1,20.1/rA:38SO1O1O1O1N2NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s4s5;;s9;s10;s11;s12;s6s9s13;s9;s1;s16;s16;s17;s18;s8s19s20;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s7;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23590.inp" -scrdir="/scratch/" chk=000229192.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000229192 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 32 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 4 5 6 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 17 17 18 18 19 19 20 20 2 3 7 16 8 8 7 14 34 21 10 14 15 22 11 23 24 12 25 26 13 27 28 14 29 30 31 32 33 17 18 19 35 20 36 21 37 21 38 1.4374 1.4481 1.7355 1.7413 1.2188 1.219 1.3738 1.3019 1.0314 1.4913 1.5423 1.5262 1.5315 1.1226 1.5333 1.1065 1.1081 1.5337 1.1072 1.1066 1.5357 1.1063 1.108 1.5074 1.1113 1.1071 1.0956 1.0958 1.0974 1.3977 1.3964 1.3979 1.0988 1.3997 1.098 1.401 1.0956 1.3996 1.0955 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 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 2 2 2 3 3 7 7 1 1 6 4 4 5 10 10 10 14 14 15 9 9 9 11 11 23 10 10 10 12 12 25 11 11 11 13 13 27 12 12 12 14 14 29 6 6 9 9 9 9 31 31 32 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 8 8 19 1 1 1 1 1 1 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 7 16 7 16 16 14 6 34 34 5 21 21 14 15 22 15 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 9 13 13 31 32 33 32 33 33 17 18 18 19 35 35 20 36 36 21 37 37 21 38 38 19 20 20 119.6785 110.7526 109.6358 102.3326 109.3504 103.7767 123.056 112.0931 121.5238 120.7077 125.1726 117.4239 117.4034 109.7379 112.5487 107.7295 109.7108 109.1185 107.9085 112.886 109.438 108.9196 109.8564 109.5197 105.9832 111.1541 109.9077 109.8043 109.9769 109.9111 105.9555 111.1598 110.1674 109.8869 109.7666 109.6032 106.131 110.648 109.9913 109.56 108.6604 112.1491 105.7048 115.5311 127.8987 116.5693 112.075 111.0975 111.1635 107.3161 107.5583 107.404 119.2007 119.8306 120.9683 119.886 120.334 119.7795 119.8062 120.4947 119.6986 118.7201 121.0639 120.216 118.7756 120.9801 120.2444 119.0707 119.0858 121.8435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 16 16 2 2 3 3 7 7 14 14 7 7 4 4 5 5 14 14 14 15 15 15 22 22 22 10 10 15 15 22 22 10 10 10 14 14 14 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 12 12 29 29 30 30 1 1 18 18 1 1 17 17 16 16 35 35 16 16 36 36 17 17 37 37 18 18 38 38 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 7 7 16 16 16 16 16 16 7 7 14 14 21 21 21 21 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 34 6 34 6 34 17 18 17 18 17 18 1 34 9 13 19 20 19 20 11 23 24 11 23 24 11 23 24 6 13 6 13 6 13 31 32 33 31 32 33 31 32 33 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 6 9 6 9 6 9 19 35 19 35 20 36 20 36 21 37 21 37 21 38 21 38 8 20 8 20 8 19 8 19 -55.4218 98.1533 175.908 -30.5169 62.1531 -144.2717 -139.4426 40.344 -6.4051 173.3816 102.2086 -78.0047 165.5229 11.7043 177.471 -2.8844 0.43 -179.657 -179.467 0.4461 -50.4304 -173.1099 71.4456 72.0467 -50.6329 -166.0773 -169.1176 68.2028 -47.2417 -130.3944 49.9191 105.4594 -74.2271 -12.5681 167.7455 -58.1437 61.9048 -178.5474 64.3486 -175.6029 -56.0551 -176.8747 -56.8261 62.7217 55.5389 -66.4492 177.3735 177.9846 55.9965 -60.1808 -65.9985 172.0135 55.8361 -56.4722 -178.3757 65.0339 65.4755 -56.4279 -173.0183 -178.2446 59.852 -56.7384 53.7393 -66.3227 177.8962 175.8755 55.8135 -59.9676 -67.9325 172.0055 56.2244 128.2102 -52.1484 -110.9341 68.7073 5.5487 -174.8099 179.7931 0.0294 0.009 -179.7547 -179.8354 0.4141 -0.0526 -179.8031 0.1057 -179.9268 179.8707 -0.1618 -0.0201 -179.9868 179.7324 -0.2343 179.7284 -0.1821 -0.2394 179.8501 -179.7712 0.1393 0.1957 -179.8938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 228 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11476 LenP2D= 35814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.52D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00323 0.00429 0.00477 0.00484 0.00555 0.00642 0.00797 0.01102 0.01504 0.01618 0.01777 0.02085 0.02091 0.02098 0.02106 0.02113 0.02119 0.02143 0.02271 0.02389 0.02682 0.03965 0.04189 0.04379 0.04565 0.04801 0.04853 0.05268 0.05436 0.05524 0.05647 0.05895 0.05924 0.06359 0.07063 0.08058 0.08151 0.08276 0.08438 0.09066 0.09583 0.10485 0.10897 0.11587 0.11916 0.12142 0.12961 0.14083 0.15503 0.15891 0.15951 0.15998 0.16001 0.16008 0.16016 0.16095 0.17547 0.18192 0.19953 0.21542 0.22010 0.22804 0.23229 0.24172 0.24915 0.25003 0.25014 0.25119 0.26091 0.26968 0.27431 0.27981 0.28502 0.28846 0.29498 0.29585 0.30035 0.31051 0.31983 0.32565 0.32811 0.32825 0.32916 0.32947 0.32960 0.33003 0.33141 0.33730 0.33832 0.33930 0.34103 0.34169 0.34182 0.34208 0.34686 0.41438 0.41872 0.42017 0.44985 0.45651 0.45830 0.46114 0.46551 0.51629 0.69540 0.89812 0.95863 0.99277 RFO step: Lambda=-2.21361453D-07. 1 2 3 0.00164299 0.00000113 0.00000000 0.00000066 0.00000011 0.00000011 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 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 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 3.07358 3.07500 3.69570 3.56250 2.43715 2.43710 2.62671 2.48880 1.97746 2.81578 2.94533 2.87901 2.93956 2.08951 2.92321 2.09217 2.09506 2.92065 2.09415 2.09122 2.94400 2.09052 2.09371 2.87524 2.09615 2.08968 2.08789 2.08899 2.08679 2.65402 2.65329 2.66392 2.06791 2.66519 2.06698 2.66963 2.06491 2.66840 2.06497 2.13739 1.98045 1.87497 1.79580 1.90485 1.72631 2.11842 1.90445 1.79650 2.05350 2.17027 2.05635 2.05657 1.92009 1.95812 1.90398 1.93199 1.86701 1.87976 1.96617 1.90361 1.89901 1.92686 1.89866 1.86669 1.93719 1.92353 1.91488 1.91403 1.91435 1.85824 1.94764 1.93098 1.90885 1.90506 1.89996 1.86944 1.92984 1.89607 1.90931 1.90649 1.94550 1.87521 2.03919 2.19202 2.05152 1.96129 1.91736 1.93137 1.87953 1.88556 1.88642 2.05687 2.05692 2.16919 2.05695 2.10151 2.12458 2.05604 2.09970 2.12734 2.06886 2.12616 2.08816 2.06964 2.12586 2.08769 2.06852 2.06905 2.14561 -0.63253 1.56147 -2.97831 -0.78430 1.34824 -2.74094 -2.73338 0.38786 -0.38094 2.74031 1.48771 -1.67423 2.84860 0.81209 3.11823 0.00996 -0.00415 -3.14085 3.13964 0.00293 -0.88468 -3.03059 1.22215 1.27420 -0.87171 -2.90215 -2.92762 1.20966 -0.82078 -2.25227 0.85876 1.85689 -1.31526 -0.18642 2.92461 -1.06562 1.02649 3.10809 1.08660 -3.10449 -1.02289 3.12205 -1.06903 1.01257 0.97723 -1.14671 3.09574 3.11008 0.98614 -1.05459 -1.12981 3.02943 0.98870 -0.98138 -3.10615 1.12186 1.14811 -0.97667 -3.03184 -3.10020 1.05820 -0.99697 0.90807 -1.18390 3.05714 3.04776 0.95579 -1.08636 -1.20036 2.99085 0.94871 2.23109 -0.87697 -1.96639 1.20874 0.10316 -3.00489 3.12630 0.00256 0.00648 -3.11726 -3.12857 -0.00195 -0.00875 3.11787 0.00361 -3.13857 3.12710 -0.01508 0.00082 -3.13840 -3.12554 0.01842 3.13520 -0.01151 -0.00582 3.13066 -3.13749 0.00922 0.00179 -3.13469 0.00015 0.00009 0.00015 -0.00015 -0.00007 -0.00006 -0.00003 0.00000 0.00000 0.00010 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00005 0.00004 0.00006 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00009 0.00003 0.00003 -0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00004 -0.00006 0.00003 -0.00005 0.00001 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00002 0.00038 0.00038 0.00035 0.00035 0.00039 0.00039 0.00047 0.00059 0.00048 0.00059 0.00057 0.00068 -0.00036 -0.00013 0.00005 -0.00028 0.00008 0.00004 0.00012 0.00009 0.00005 -0.00013 -0.00011 0.00015 -0.00003 -0.00001 0.00015 -0.00003 -0.00001 0.00002 0.00032 -0.00008 0.00023 -0.00004 0.00027 -0.00048 -0.00046 -0.00045 -0.00044 -0.00042 -0.00040 -0.00050 -0.00048 -0.00047 -0.00030 -0.00028 -0.00021 -0.00012 -0.00010 -0.00003 -0.00018 -0.00016 -0.00009 0.00017 0.00020 0.00014 0.00010 0.00013 0.00006 0.00005 0.00008 0.00002 0.00015 0.00009 0.00005 0.00020 0.00013 0.00010 0.00014 0.00008 0.00004 -0.00010 -0.00043 -0.00012 -0.00045 0.00004 -0.00030 -0.00004 0.00004 -0.00016 -0.00009 0.00004 -0.00002 0.00016 0.00011 0.00010 0.00003 0.00003 -0.00004 -0.00010 -0.00001 -0.00005 0.00004 -0.00009 -0.00006 -0.00002 0.00001 0.00009 0.00006 0.00000 -0.00003 0.00028 0.00017 0.00112 -0.00028 -0.00013 -0.00012 -0.00074 -0.00007 0.00009 0.00025 0.00008 -0.00004 -0.00001 -0.00004 0.00005 0.00002 -0.00002 0.00010 0.00000 0.00000 0.00001 0.00000 0.00000 0.00023 -0.00001 0.00000 0.00003 0.00003 0.00002 0.00005 0.00009 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00007 -0.00033 -0.00002 0.00024 -0.00010 0.00016 0.00072 0.00043 -0.00030 0.00043 0.00002 -0.00002 0.00000 0.00001 0.00015 0.00000 0.00002 -0.00013 -0.00006 0.00002 0.00004 -0.00006 0.00009 -0.00010 0.00001 0.00000 -0.00006 0.00004 -0.00003 0.00003 0.00001 -0.00005 0.00009 -0.00002 -0.00002 -0.00001 0.00002 -0.00007 -0.00010 0.00003 0.00009 -0.00002 0.00007 0.00033 -0.00024 -0.00010 0.00009 0.00004 -0.00008 -0.00003 -0.00007 0.00005 0.00004 0.00006 -0.00009 0.00005 -0.00008 0.00002 0.00003 0.00002 -0.00006 0.00001 -0.00004 0.00003 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00011 0.00066 0.00006 0.00062 0.00005 0.00061 0.00147 0.00143 0.00147 0.00144 0.00177 0.00173 -0.00113 -0.00134 -0.00020 0.00008 0.00009 0.00010 0.00012 0.00013 0.00001 -0.00014 -0.00015 0.00015 -0.00001 -0.00001 0.00017 0.00001 0.00001 0.00042 0.00016 0.00021 -0.00005 0.00035 0.00008 -0.00155 -0.00150 -0.00146 -0.00141 -0.00136 -0.00133 -0.00160 -0.00155 -0.00151 -0.00010 -0.00002 -0.00003 0.00004 0.00011 0.00011 0.00004 0.00012 0.00011 -0.00005 -0.00006 -0.00012 -0.00015 -0.00015 -0.00021 -0.00013 -0.00013 -0.00019 0.00024 0.00022 0.00018 0.00030 0.00029 0.00024 0.00030 0.00029 0.00024 -0.00058 -0.00030 -0.00068 -0.00041 -0.00055 -0.00028 -0.00016 -0.00011 -0.00012 -0.00008 0.00011 -0.00004 0.00007 -0.00007 0.00011 0.00008 0.00007 0.00003 -0.00001 0.00002 0.00013 0.00017 -0.00005 -0.00006 -0.00001 -0.00003 0.00000 0.00001 -0.00003 -0.00002 3.07386 3.07516 3.69682 3.56222 2.43702 2.43697 2.62597 2.48873 1.97755 2.81603 2.94540 2.87897 2.93955 2.08947 2.92326 2.09220 2.09504 2.92076 2.09415 2.09121 2.94401 2.09052 2.09371 2.87547 2.09613 2.08968 2.08792 2.08902 2.08681 2.65406 2.65338 2.66393 2.06791 2.66518 2.06697 2.66961 2.06491 2.66841 2.06496 2.13747 1.98012 1.87495 1.79604 1.90475 1.72647 2.11914 1.90488 1.79621 2.05393 2.17028 2.05633 2.05657 1.92010 1.95826 1.90398 1.93200 1.86688 1.87970 1.96619 1.90366 1.89895 1.92694 1.89855 1.86670 1.93719 1.92347 1.91491 1.91400 1.91438 1.85826 1.94759 1.93107 1.90883 1.90505 1.89995 1.86946 1.92976 1.89598 1.90934 1.90658 1.94548 1.87528 2.03953 2.19178 2.05141 1.96138 1.91739 1.93129 1.87950 1.88549 1.88647 2.05691 2.05698 2.16910 2.05701 2.10143 2.12460 2.05607 2.09972 2.12729 2.06887 2.12612 2.08819 2.06966 2.12582 2.08771 2.06852 2.06906 2.14559 -0.63243 1.56214 -2.97825 -0.78368 1.34829 -2.74033 -2.73192 0.38929 -0.37947 2.74175 1.48948 -1.67250 2.84747 0.81075 3.11803 0.01004 -0.00406 -3.14075 3.13975 0.00306 -0.88467 -3.03073 1.22201 1.27434 -0.87172 -2.90217 -2.92745 1.20968 -0.82077 -2.25185 0.85892 1.85710 -1.31531 -0.18608 2.92470 -1.06716 1.02499 3.10663 1.08518 -3.10585 -1.02421 3.12046 -1.07058 1.01106 0.97713 -1.14674 3.09572 3.11012 0.98625 -1.05448 -1.12977 3.02955 0.98881 -0.98143 -3.10621 1.12174 1.14796 -0.97682 -3.03205 -3.10033 1.05808 -0.99716 0.90831 -1.18368 3.05732 3.04806 0.95607 -1.08612 -1.20006 2.99114 0.94895 2.23051 -0.87728 -1.96708 1.20833 0.10261 -3.00517 3.12614 0.00245 0.00635 -3.11734 -3.12846 -0.00199 -0.00867 3.11779 0.00373 -3.13849 3.12717 -0.01505 0.00081 -3.13838 -3.12541 0.01859 3.13515 -0.01157 -0.00583 3.13063 -3.13749 0.00924 0.00175 -3.13471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000024 0.006144 0.001643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.943149e-07 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 1 1 1 1 4 5 6 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 17 17 18 18 19 19 20 20 2 3 7 16 8 8 7 14 34 21 10 14 15 22 11 23 24 12 25 26 13 27 28 14 29 30 31 32 33 17 18 19 35 20 36 21 37 21 38 1.6265 1.6272 1.9557 1.8852 1.2897 1.2897 1.39 1.317 1.0464 1.49 1.5586 1.5235 1.5555 1.1057 1.5469 1.1071 1.1087 1.5455 1.1082 1.1066 1.5579 1.1063 1.1079 1.5215 1.1092 1.1058 1.1049 1.1054 1.1043 1.4044 1.4041 1.4097 1.0943 1.4104 1.0938 1.4127 1.0927 1.4121 1.0927 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 7 7 1 1 6 4 4 5 10 10 10 14 14 15 9 9 9 11 11 23 10 10 10 12 12 25 11 11 11 13 13 27 12 12 12 14 14 29 6 6 9 9 9 9 31 31 32 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 8 8 19 1 1 1 1 1 1 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 7 16 7 16 16 14 6 34 34 5 21 21 14 15 22 15 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 9 13 13 31 32 33 32 33 33 17 18 18 19 35 35 20 36 36 21 37 37 21 38 38 19 20 20 122.4636 113.4716 107.4277 102.892 109.1396 98.9101 121.3766 109.1171 102.9321 117.657 124.347 117.8202 117.8327 110.0132 112.1918 109.0897 110.6947 106.9719 107.702 112.6533 109.0691 108.8052 110.4007 108.785 106.9533 110.9926 110.2101 109.7144 109.6659 109.684 106.4694 111.5917 110.6369 109.369 109.1521 108.8598 107.1111 110.5714 108.637 109.3952 109.2336 111.469 107.4416 116.8372 125.5936 117.5432 112.3734 109.8564 110.6593 107.6892 108.0347 108.0838 117.85 117.8531 124.2857 117.8548 120.4077 121.7293 117.8025 120.3039 121.8878 118.5372 121.82 119.6428 118.5815 121.8027 119.6156 118.5176 118.5476 122.9342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 16 16 2 2 3 3 7 7 14 14 7 7 4 4 5 5 14 14 14 15 15 15 22 22 22 10 10 15 15 22 22 10 10 10 14 14 14 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 12 12 29 29 30 30 1 1 18 18 1 1 17 17 16 16 35 35 16 16 36 36 17 17 37 37 18 18 38 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 7 7 7 16 16 16 16 16 16 7 7 14 14 21 21 21 21 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 34 6 34 6 34 17 18 17 18 17 18 1 34 9 13 19 20 19 20 11 23 24 11 23 24 11 23 24 6 13 6 13 6 13 31 32 33 31 32 33 31 32 33 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 6 9 6 9 6 9 19 35 19 35 20 36 20 36 21 37 21 37 21 38 21 38 8 20 8 20 8 19 8 -36.2414 89.4659 -170.6445 -44.9373 77.2482 -157.0445 -156.6113 22.2229 -21.826 157.0082 85.2394 -95.9264 163.2128 46.5296 178.6614 0.5707 -0.2378 -179.9577 179.8879 0.1681 -50.6886 -173.6398 70.0243 73.0061 -49.9451 -166.2811 -167.7402 69.3086 -47.0274 -129.0456 49.2035 106.3922 -75.3588 -10.6812 167.5679 -61.0552 58.8133 178.0802 62.2575 -177.874 -58.6071 178.8805 -61.2509 58.016 55.991 -65.7019 177.373 178.1945 56.5016 -60.4235 -64.7335 173.5737 56.6485 -56.2288 -177.9696 64.2776 65.7818 -55.9589 -173.7118 -177.6286 60.6306 -57.1222 52.0287 -67.8327 175.1611 174.6239 54.7625 -62.2437 -68.7754 171.3632 54.357 127.8318 -50.2468 -112.6659 69.2555 5.9109 -172.1677 179.1235 0.1466 0.3711 -178.6058 -179.2536 -0.1118 -0.5012 178.6406 0.2071 -179.8266 179.1696 -0.864 0.0472 -179.8171 -179.0802 1.0555 179.6337 -0.6595 -0.3335 179.3734 -179.7648 0.5284 0.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2217999999998 AuxInfo=1/0/N:15,11,12,10,13,19,20,17,18,9,21,16,14,6,7,8,4,5,2,3,1/E:(6,7)(8,9)(17,18)(19,20)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1,20.1/rA:38SO1O1O1O1N2NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s4s5;;s9;s10;s11;s12;s6s9s13;s9;s1;s16;s16;s17;s18;s8s19s20;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s7;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.437358 0.000000 1.448053 2.494787 0.000000 6.648488 7.407209 7.040742 0.000000 6.651485 7.105663 7.450106 2.164096 0.000000 2.587015 3.018396 3.711455 7.343864 6.857407 0.000000 1.735477 2.616419 2.486412 7.311432 7.205581 1.373797 0.000000 6.000159 6.626232 6.617181 1.218841 1.219013 6.503873 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0.06004 0.12143 -0.01262 1.17422 0.81430 0.72640 0.68962 0.88836 0.91845 0.91712 0.15880 0.22910 0.23096 1.17425 0.81386 0.75362 0.53178 0.88544 0.85179 0.92749 0.02553 0.14530 0.00128 1.17437 0.81401 0.75396 0.56166 0.87914 0.78802 0.95320 -0.02100 0.13700 0.18514 1.17438 0.81399 0.75886 0.52803 0.93183 0.78397 0.89908 0.13949 0.13296 -0.03696 1.17436 0.81404 0.75514 0.55854 0.93267 0.79302 0.90048 0.16852 0.17767 0.06484 1.17436 0.81403 0.75478 0.56424 0.88003 0.79613 0.95074 0.06314 0.18925 0.17368 1.17441 0.81393 0.77356 0.35841 0.85034 0.81589 0.90997 -0.06441 0.15363 -0.15883 0.50932 0.26298 0.51469 0.27874 0.51414 0.27256 0.51469 0.28256 0.51436 0.26787 0.51502 0.26868 0.51293 0.27580 0.50794 0.25075 0.51703 0.27982 0.51664 0.27016 0.51448 0.25881 0.51291 0.24335 0.47961 0.18974 0.50403 0.20292 0.50467 0.20762 0.50449 0.20087 0.50474 0.20205 -4.8285 3.3364 1.2571 6.0022 -133.1653 -148.5324 -133.4254 -12.8956 4.5333 9.2138 5.2091 -10.1581 4.9489 -12.8956 4.5333 9.2138 -123.0674 112.5329 -42.6872 -2.2436 -22.6063 62.1256 -32.5326 20.9821 -30.1222 24.5719 -7943.0781 -2380.7731 -1747.3629 215.4002 863.9406 496.9611 362.2831 657.2847 382.3831 -1636.7927 -1566.7368 -719.5489 180.9730 201.1416 139.7799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2217999999998 AuxInfo=1/0/N:15,11,12,10,13,19,20,17,18,9,21,16,14,6,7,8,4,5,2,3,1/E:(6,7)(8,9)(17,18)(19,20)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1,20.1/rA:38SO1O1O1O1N2NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s4s5;;s9;s10;s11;s12;s6s9s13;s9;s1;s16;s16;s17;s18;s8s19s20;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s7;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626468 0.000000 1.627218 2.852097 0.000000 6.813807 7.669857 7.276018 0.000000 6.814362 7.232610 7.709361 2.281079 0.000000 2.745414 3.185240 4.005838 7.601120 7.279504 0.000000 1.955678 3.000650 2.809369 7.355105 7.410937 1.389995 0.000000 6.115943 6.779274 6.820774 1.289684 1.289657 6.799553 6.716003 0.000000 5.093306 5.095941 6.405569 9.036139 8.335466 2.422245 3.731864 8.139946 0.000000 6.287379 6.506058 7.517253 9.299754 8.661802 3.567123 4.733076 8.497286 1.558599 0.000000 6.875502 7.280126 7.864088 10.168097 9.803842 4.188273 5.073509 9.497034 2.584440 1.546897 0.000000 6.068180 6.748277 6.816360 9.623330 9.574490 3.637349 4.139414 9.073357 3.020604 2.548449 1.545543 0.000000 4.820044 5.411047 5.553456 9.390821 9.312849 2.526289 2.926760 8.766067 2.603816 3.000542 2.566677 1.557896 0.000000 4.004357 4.355284 5.118882 8.537001 8.183098 1.317015 2.360700 7.760935 1.523505 2.524995 2.942391 2.531363 1.521511 0.000000 5.820482 5.488390 7.084940 10.425568 9.613536 3.403067 4.618589 9.472094 1.555547 2.584656 3.229359 3.853847 3.264301 2.532937 0.000000 1.885192 2.834786 2.865895 4.965412 4.965765 3.379251 2.919021 4.230823 5.502080 6.439514 7.234852 6.535125 5.626315 4.645323 6.556952 0.000000 2.828455 4.081512 3.132961 4.177297 4.807993 4.318549 3.600852 3.783764 6.459371 7.192312 7.838477 6.973170 6.221455 5.480289 7.638294 1.404445 0.000000 2.828187 3.090822 4.107497 4.808456 4.178542 3.665645 3.722642 3.784532 5.336205 6.265990 7.316382 6.899923 6.092462 4.857066 6.374032 1.404058 2.483040 0.000000 4.141502 5.211617 4.522063 2.768240 3.650631 5.305066 4.800551 2.495185 7.184822 7.738915 8.484229 7.729812 7.188556 6.388784 8.474665 2.410346 1.409688 2.855345 0.000000 4.141526 4.479408 5.244714 3.650206 2.768785 4.787607 4.891624 2.495017 6.193388 6.884733 8.002421 7.661779 7.075671 5.861644 7.354835 2.409925 2.854386 1.410357 2.481674 0.000000 4.625898 5.339823 5.379834 2.382690 2.382824 5.468810 5.305759 1.490045 7.038011 7.572215 8.534052 8.020918 7.541918 6.524067 8.319400 2.740785 2.426053 2.426624 1.412707 1.412054 0.000000 4.850373 4.701256 6.320916 8.388558 7.485730 2.452470 3.837785 7.401698 1.105720 2.186116 3.517872 3.947555 3.496662 2.127708 2.165256 5.008319 6.060293 4.596487 6.672740 5.377255 6.345698 0.000000 7.150332 7.192012 8.462617 9.939034 9.096935 4.464211 5.716598 9.075203 2.186890 1.107131 2.193766 3.512105 4.006460 3.476118 2.742083 7.253010 8.075167 6.911353 8.546649 7.455143 8.236715 2.573190 0.000000 6.181033 6.564337 7.410481 8.397553 7.811576 3.610675 4.686233 7.644716 2.184576 1.108657 2.174056 2.816144 3.405447 2.839887 3.518587 6.025880 6.645994 5.817119 7.032972 6.253464 6.826898 2.426048 1.780640 0.000000 7.328617 7.577058 8.295478 11.139715 10.709545 4.659909 5.559171 10.423605 2.884515 2.192114 1.108178 2.183931 2.855888 3.346719 2.954949 7.904338 8.603912 7.987553 9.345700 8.779869 9.399914 3.913597 2.515828 3.095432 0.000000 7.790102 8.271430 8.753229 10.473159 10.145734 5.134270 5.973896 9.867531 3.535639 2.184586 1.106624 2.183006 3.522522 3.953083 4.210297 7.987910 8.483183 8.039038 9.004675 8.585350 9.028990 4.342720 2.532413 2.484010 1.774265 0.000000 6.813543 7.559271 7.371970 10.450683 10.544771 4.556074 4.860018 9.981655 4.027935 3.513428 2.194927 1.106256 2.186705 3.480614 4.635129 7.393744 7.735373 7.873428 8.529294 8.652641 8.931090 5.008972 4.361386 3.826913 2.505961 2.535173 0.000000 5.938522 6.801013 6.661149 8.760319 8.838775 3.672299 4.052571 8.294459 3.415545 2.820441 2.179924 1.107944 2.184145 2.837748 4.560208 6.120825 6.390057 6.507115 7.014054 7.118536 7.329690 4.124884 3.831474 2.634751 3.094408 2.494070 1.781176 0.000000 5.350667 5.725730 6.026845 10.410932 10.260060 3.185768 3.597948 9.744828 2.938507 3.451228 2.861134 2.182183 1.109233 2.158084 3.035184 6.400743 7.091696 6.847929 8.136035 7.923190 8.479305 3.930378 4.284687 4.118111 2.704948 3.860419 2.471112 3.088414 0.000000 4.435360 5.288988 4.881239 9.114255 9.283634 2.695280 2.528227 8.599276 3.543843 3.981294 3.515651 2.189530 1.105812 2.183895 4.255808 5.321006 5.739243 6.027331 6.786247 7.030016 7.336469 4.291102 5.034247 4.194941 3.866816 4.348372 2.529816 2.475070 1.785644 0.000000 6.331320 6.124617 7.424662 11.168579 10.505096 3.907194 4.943428 10.283297 2.224598 2.877073 2.957632 3.535493 3.020193 2.835857 1.104863 7.225675 8.221546 7.206803 9.129330 8.226427 9.101924 3.106808 3.091286 3.922212 2.364075 3.940572 4.094814 4.441555 2.479692 4.030936 0.000000 6.699415 6.243203 8.048581 10.889023 9.885566 4.307323 5.599537 9.880183 2.193149 2.821123 3.640171 4.590144 4.251789 3.488819 1.105448 7.282084 8.398828 6.917207 9.127267 7.784827 8.824143 2.505485 2.524357 3.752946 3.309556 4.445050 5.366184 5.255270 4.041418 5.285228 1.784648 0.000000 5.319993 4.751151 6.583156 10.430355 9.589876 3.292695 4.412496 9.437049 2.202556 3.542786 4.211099 4.583597 3.658138 2.780759 1.104281 6.241806 7.424591 6.066491 8.349565 7.168582 8.206991 2.495759 3.764586 4.354648 3.945554 5.240357 5.349188 5.257955 3.357759 4.482454 1.787628 1.788658 0.000000 2.415712 3.360051 2.789849 8.254816 8.414967 2.092224 1.046424 7.675345 4.156391 5.168282 5.255061 4.187318 2.809990 2.692651 4.791456 3.763845 4.344518 4.666160 5.627934 5.878996 6.251697 4.465881 6.163425 5.281258 5.589539 6.194511 4.715248 4.278725 3.248609 2.201223 4.912022 5.852284 4.528318 0.000000 2.929638 4.396411 2.669254 4.862114 5.792551 4.598427 3.593168 4.683797 6.865573 7.590392 8.042662 7.001385 6.205402 5.701869 7.998091 2.173869 1.094289 3.461782 2.192538 3.948016 3.434024 6.622081 8.550312 7.100736 8.775683 8.695428 7.637884 6.434575 7.041142 5.549430 8.458380 8.850802 7.777066 4.118099 0.000000 2.927297 2.624808 4.410650 5.793577 4.864875 3.466154 3.802196 4.685396 4.893749 5.982796 7.129265 6.871862 5.975715 4.607276 5.741654 2.172010 3.460646 1.093801 3.948416 2.194389 3.434868 4.068843 6.525856 5.686770 7.687960 7.921905 7.879335 6.635292 6.603944 6.058492 6.643820 6.215226 5.330894 4.691577 4.342687 0.000000 5.020367 6.197931 5.144022 2.419681 3.969053 6.189722 5.582453 2.688698 8.061060 8.500811 9.145196 8.309961 7.869719 7.210110 9.397424 3.419070 2.192159 3.947439 1.092705 3.458378 2.171801 7.609070 9.335463 7.737164 10.049675 9.589184 9.033633 7.511895 8.850384 7.382618 10.000140 10.068472 9.320820 6.336699 2.561354 5.040740 0.000000 5.020572 5.100641 6.229416 3.968527 2.419897 5.400501 5.717867 2.688205 6.462431 7.098248 8.348622 8.196392 7.686652 6.377318 7.569215 3.418656 3.946512 2.192609 3.458325 1.092735 2.170946 5.530123 7.521444 6.458829 9.111365 8.888285 9.233777 7.678939 8.504146 7.769248 8.519010 7.851869 7.403899 6.722448 5.040379 2.564091 4.338266 0.000000 0.3755112 0.1379804 0.1173509 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= 240 240 240 240 240 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11282 LenP2D= 34955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.36D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 234 234 235 235 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1366.32357480953 -1366.44865274475 -0.125077935224 -1363.91425529751 2.534397447243 -1366.82511834886 -2.910863051351 -1367.05984097428 -0.234722625421 -1367.11247152208 -0.052630547801 -1367.12694543081 -0.014473908730 -1367.12778587364 -0.000840442829 -1367.12843898283 -0.000653109194 -1367.12856886478 -0.000129881946 -1367.12857750267 -0.000008637891 -1367.12858178306 -0.000004280385 -1367.12858413080 -0.000002347741 -1367.12858556045 -0.000001429653 -1367.12878233610 -0.000196775644 -1367.12878286412 -0.000000528022 -1367.12878268779 0.000000176323 -1367.12878292849 -0.000000240691 -1367.12878293942 -0.000000010938 -1367.12878293966 -0.000000000233 -1367.12878294003 -0.000000000372 -1367.12878294013 -0.000000000105 -1367.12878294018 -0.000000000044 -1367.12878294 23 1.363764876263e+03 -6.916349788099e+03 2.330914321889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.89967089e+00 1.31265099e+00 4.94585439e-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 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000418067 0.118544073 -0.006081624 -0.078639697 -0.131570584 -0.124274882 0.066951525 -0.052449314 0.164103940 0.079298855 0.019178625 0.050614579 -0.019666816 0.023722958 -0.090751939 0.007559018 0.002638592 -0.009529137 -0.031167170 0.030034818 0.003480996 -0.050471961 -0.036283055 0.033966515 0.010606842 -0.001471386 -0.004854792 0.001918841 0.007364659 -0.005505297 -0.004353948 0.005948354 -0.000173774 -0.002989077 0.006967358 0.007490966 0.000229133 -0.009058386 0.006908638 -0.001243537 0.003939062 -0.010421288 -0.005259686 -0.003860420 -0.003552888 0.032726855 0.029794948 -0.024716781 0.004075666 -0.002597954 0.016909270 -0.012294006 -0.001976136 -0.012754385 0.009393006 0.002259735 0.003413082 -0.001785668 0.002008346 -0.009843657 -0.003249408 -0.002432193 0.003211652 -0.005534882 -0.002059434 0.009236619 -0.000497112 -0.000355142 -0.001246387 0.000377050 0.000043440 0.001594823 -0.000693206 -0.000707428 0.000844537 0.000192898 0.000183329 0.000140366 -0.000627139 -0.000572169 0.000450962 0.000762159 -0.000324618 -0.001275839 0.000459263 0.001997033 0.000059929 0.000220000 -0.000024576 0.000938228 -0.005216024 0.000353494 0.003282337 -0.001385888 0.003199135 -0.005718591 0.001615770 -0.004523654 -0.000115875 0.009081051 -0.007219215 0.003696754 -0.002158195 -0.000169966 -0.002416044 0.002340417 -0.000321036 0.002798436 -0.001275078 -0.000125323 -0.001724707 0.001118214 -0.000075971 0.001815257 0.164103940 0.032065490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1367.21372211360 -1367.21375829554 -0.000036181933 -1367.21375490077 0.000003394767 -1367.21375870613 -0.000003805364 -1367.21375881690 -0.000000110763 -1367.21375889144 -0.000000074542 -1367.21375889594 -0.000000004502 -1367.21375889843 -0.000000002489 -1367.21375889854 -0.000000000104 -1367.21375889859 -0.000000000054 -1367.21375889866 -0.000000000072 -1367.21375890 11 1.361657774894e+03 -6.783418879539e+03 2.266322605033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 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 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 -88.306693 -18.816948 -18.816930 -18.783588 -18.781971 -14.227484 -14.076858 -14.050948 -9.999433 -9.987320 -9.964718 -9.962650 -9.961988 -9.961905 -9.961593 -9.925359 -9.922042 -9.915456 -9.907807 -9.907244 -9.898531 -7.898516 -5.918496 -5.916595 -5.915448 -1.126693 -0.989678 -0.971725 -0.937318 -0.896213 -0.844466 -0.793886 -0.771600 -0.741782 -0.733501 -0.708818 -0.688447 -0.666895 -0.624635 -0.612577 -0.605897 -0.568302 -0.556297 -0.553524 -0.518144 -0.513694 -0.485431 -0.484415 -0.476423 -0.471072 -0.458217 -0.444717 -0.442629 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57.411370 57.396013 57.410522 57.399319 57.376764 57.375665 57.397026 57.389101 57.384366 80.066834 80.083249 80.056109 105.854695 105.853042 105.851809 105.838554 495.406399 1.361657774894D+03 PT6334.800S Fri Jan 5 22:18:42 2018 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 S O O O O N N N 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 1.148375 -0.500112 -0.570689 -0.174325 -0.174390 0.055276 -0.657065 0.039000 -0.145272 -0.424328 -0.414079 -0.379294 -0.541458 0.150677 -0.747322 -0.110338 -0.225504 -0.125627 -0.339286 -0.360380 0.373106 0.227704 0.206571 0.213304 0.202749 0.217777 0.216291 0.211275 0.241310 0.203150 0.213199 0.226703 0.243744 0.330653 0.293047 0.287708 0.294639 0.293210 0.00000 -14.22748 -14.07686 -14.05095 -9.99943 -9.98732 -9.96472 -9.96265 -9.96199 -9.96190 -9.96159 -9.92536 -9.92204 -9.91546 -9.90781 -9.90724 -9.89853 -7.89852 -5.91850 -5.91660 -5.91545 -1.12669 -0.98968 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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 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0.25688 0.51373 0.26343 0.51257 0.27497 0.51029 0.26506 0.51003 0.24891 0.48655 0.20962 0.50482 0.20258 0.50408 0.19854 0.50458 0.19809 0.50459 0.19842 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 S O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.964855 -0.505290 -0.530191 -0.196278 -0.196260 -0.001118 -0.497290 0.027141 -0.145449 -0.419646 -0.408730 -0.384664 -0.536989 0.150047 -0.731905 -0.056586 -0.202267 -0.190859 -0.330767 -0.334273 0.394581 0.240146 0.207175 0.211667 0.202385 0.217677 0.216668 0.212456 0.234643 0.222837 0.212458 0.224644 0.241057 0.303837 0.292600 0.297377 0.297324 0.296986 0.00000 -2.18966002e+00 1.34100217e+00 5.22241189e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5656 3.4085 1.3274 6.6600 -135.8773 -150.4714 -131.7261 -14.5681 3.8430 7.9383 3.4810 -11.1132 7.6322 -14.5681 3.8430 7.9383 -186.5500 131.5866 -33.3285 -17.5290 -28.2206 66.7088 -29.9158 24.1406 -23.8675 27.9426 -8943.3325 -2673.4749 -1554.4380 127.0782 875.8703 496.0553 270.8333 643.9787 278.8526 -1832.8948 -1667.0176 -735.2360 155.1025 178.9157 139.5346 0 -1367.2137589 4.089E-9 4.92E-5 2.588011,-8.2623641,5.6743531,-10.8310583,2.8571653,5.9019507 C01 [X(C13H17N3O4S1)] -2.18966 1.3410022 0.5222412 @ 0.000256915 0.000098785 -0.000035614 -0.000061406 -0.000075371 -0.000098278 0.000035752 -0.000023523 0.000085507 -0.000053643 -0.000022759 -0.000047079 -0.000006211 -0.000015141 0.000054598 0.000011719 0.000034113 0.000076544 -0.000152217 0.000070300 -0.000058620 0.000125163 0.000090258 -0.000067633 -0.000032022 -0.000020720 0.000003440 -0.000001300 0.000013387 -0.000011812 -0.000008706 0.000011769 -0.000013014 0.000008089 0.000015643 0.000006838 -0.000026222 -0.000023978 0.000046254 0.000035767 -0.000010373 -0.000066262 0.000017005 0.000001561 0.000002161 -0.000157242 -0.000141141 0.000103266 0.000046705 0.000026333 -0.000019797 0.000028232 0.000041613 -0.000026070 0.000016394 0.000013853 -0.000012853 0.000009362 0.000000966 -0.000008385 -0.000096366 -0.000065729 0.000049529 -0.000001794 -0.000012920 0.000006471 -0.000002626 -0.000005361 -0.000008587 -0.000007036 -0.000007061 0.000000412 0.000004234 -0.000002415 -0.000003657 -0.000002935 -0.000002785 -0.000004223 0.000003258 -0.000001620 -0.000000030 0.000000356 0.000001947 -0.000007119 0.000002400 0.000015136 0.000001606 0.000002285 0.000008373 -0.000003614 -0.000006100 -0.000012531 0.000003740 -0.000008048 -0.000002471 0.000002849 0.000002415 -0.000008587 0.000007078 0.000031837 0.000013716 0.000036823 -0.000003674 0.000005762 0.000002597 -0.000000237 -0.000004897 0.000003974 -0.000002682 0.000003242 -0.000000875 -0.000007424 -0.000007373 -0.000000164 294.2217999999998 AuxInfo=1/0/N:15,11,12,10,13,19,20,17,18,9,21,16,14,6,7,8,4,5,2,3,1/E:(6,7)(8,9)(17,18)(19,20)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1,20.1/rA:38SO1O1O1O1N2NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s4s5;;s9;s10;s11;s12;s6s9s13;s9;s1;s16;s16;s17;s18;s8s19s20;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s7;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000229192 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H17N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2217999999998 0 1 AuxInfo=1/0/N:15,11,12,10,13,19,20,17,18,9,21,16,14,6,7,8,4,5,2,3,1/E:(6,7)(8,9)(17,18)(19,20)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1,20.1/rA:38SO1O1O1O1N2NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s4s5;;s9;s10;s11;s12;s6s9s13;s9;s1;s16;s16;s17;s18;s8s19s20;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s7;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24493.inp" -scrdir="/scratch/" chk=000229192-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229192 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 32 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000249 0.000075 0.087175 0.027933 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.628584e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1788.2247556187 252 584 252 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 38 38 38 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 0 294.2217999999998 AuxInfo=1/0/N:15,11,12,10,13,19,20,17,18,9,21,16,14,6,7,8,4,5,2,3,1/E:(6,7)(8,9)(17,18)(19,20)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1,20.1/rA:38SO1O1O1O1N2NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s4s5;;s9;s10;s11;s12;s6s9s13;s9;s1;s16;s16;s17;s18;s8s19s20;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s7;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626468 0.000000 1.627219 2.852097 0.000000 6.813806 7.669857 7.276018 0.000000 6.814362 7.232610 7.709361 2.281080 0.000000 2.745414 3.185240 4.005837 7.601120 7.279505 0.000000 1.955677 3.000651 2.809369 7.355105 7.410938 1.389994 0.000000 6.115942 6.779274 6.820774 1.289684 1.289657 6.799553 6.716003 0.000000 5.093306 5.095941 6.405569 9.036139 8.335466 2.422246 3.731864 8.139946 0.000000 6.287379 6.506058 7.517252 9.299754 8.661802 3.567123 4.733075 8.497286 1.558599 0.000000 6.875501 7.280126 7.864088 10.168097 9.803842 4.188273 5.073509 9.497034 2.584440 1.546897 0.000000 6.068180 6.748277 6.816359 9.623329 9.574490 3.637349 4.139414 9.073357 3.020605 2.548449 1.545544 0.000000 4.820044 5.411047 5.553455 9.390821 9.312849 2.526289 2.926760 8.766066 2.603816 3.000542 2.566677 1.557896 0.000000 4.004357 4.355285 5.118882 8.537001 8.183099 1.317015 2.360700 7.760935 1.523505 2.524995 2.942391 2.531363 1.521510 0.000000 5.820482 5.488390 7.084939 10.425568 9.613537 3.403068 4.618589 9.472094 1.555547 2.584656 3.229358 3.853847 3.264301 2.532937 0.000000 1.885192 2.834786 2.865896 4.965413 4.965765 3.379250 2.919021 4.230823 5.502079 6.439513 7.234852 6.535125 5.626315 4.645323 6.556951 0.000000 2.828455 4.081512 3.132961 4.177297 4.807993 4.318548 3.600852 3.783764 6.459371 7.192311 7.838476 6.973169 6.221455 5.480289 7.638293 1.404445 0.000000 2.828187 3.090822 4.107497 4.808457 4.178543 3.665646 3.722642 3.784532 5.336205 6.265990 7.316382 6.899924 6.092463 4.857067 6.374033 1.404058 2.483040 0.000000 4.141502 5.211616 4.522063 2.768240 3.650632 5.305065 4.800551 2.495185 7.184821 7.738914 8.484228 7.729811 7.188555 6.388784 8.474664 2.410346 1.409688 2.855345 0.000000 4.141525 4.479408 5.244714 3.650206 2.768785 4.787607 4.891624 2.495017 6.193388 6.884732 8.002420 7.661778 7.075671 5.861644 7.354835 2.409925 2.854385 1.410357 2.481673 0.000000 4.625898 5.339823 5.379834 2.382690 2.382824 5.468811 5.305759 1.490045 7.038011 7.572215 8.534052 8.020918 7.541918 6.524068 8.319400 2.740786 2.426053 2.426625 1.412707 1.412054 0.000000 4.850373 4.701256 6.320916 8.388558 7.485730 2.452470 3.837784 7.401698 1.105719 2.186115 3.517871 3.947555 3.496662 2.127708 2.165256 5.008319 6.060293 4.596488 6.672740 5.377255 6.345699 0.000000 7.150332 7.192012 8.462617 9.939034 9.096935 4.464211 5.716598 9.075202 2.186889 1.107131 2.193766 3.512105 4.006460 3.476118 2.742082 7.253010 8.075166 6.911353 8.546649 7.455142 8.236715 2.573190 0.000000 6.181032 6.564337 7.410481 8.397553 7.811577 3.610675 4.686233 7.644716 2.184576 1.108657 2.174056 2.816144 3.405447 2.839887 3.518587 6.025880 6.645994 5.817119 7.032972 6.253464 6.826899 2.426047 1.780640 0.000000 7.328618 7.577059 8.295477 11.139716 10.709546 4.659910 5.559171 10.423606 2.884516 2.192115 1.108178 2.183932 2.855889 3.346719 2.954949 7.904339 8.603912 7.987554 9.345700 8.779869 9.399915 3.913597 2.515829 3.095432 0.000000 7.790102 8.271430 8.753228 10.473159 10.145735 5.134270 5.973896 9.867532 3.535638 2.184587 1.106624 2.183006 3.522522 3.953083 4.210297 7.987910 8.483182 8.039038 9.004675 8.585350 9.028991 4.342719 2.532413 2.484010 1.774264 0.000000 6.813543 7.559271 7.371969 10.450684 10.544771 4.556074 4.860017 9.981655 4.027935 3.513428 2.194927 1.106256 2.186705 3.480613 4.635129 7.393744 7.735373 7.873428 8.529294 8.652641 8.931090 5.008971 4.361386 3.826913 2.505961 2.535173 0.000000 5.938521 6.801013 6.661149 8.760319 8.838776 3.672299 4.052571 8.294459 3.415545 2.820442 2.179924 1.107943 2.184145 2.837748 4.560208 6.120825 6.390056 6.507115 7.014053 7.118535 7.329691 4.124883 3.831475 2.634752 3.094408 2.494071 1.781176 0.000000 5.350667 5.725729 6.026844 10.410931 10.260061 3.185768 3.597948 9.744828 2.938507 3.451228 2.861134 2.182183 1.109233 2.158083 3.035184 6.400742 7.091695 6.847928 8.136034 7.923189 8.479305 3.930377 4.284687 4.118111 2.704948 3.860418 2.471112 3.088413 0.000000 4.435360 5.288988 4.881238 9.114255 9.283634 2.695280 2.528227 8.599276 3.543844 3.981294 3.515651 2.189530 1.105812 2.183895 4.255808 5.321006 5.739242 6.027331 6.786247 7.030015 7.336469 4.291102 5.034248 4.194941 3.866817 4.348372 2.529816 2.475070 1.785644 0.000000 6.331319 6.124617 7.424661 11.168579 10.505096 3.907194 4.943428 10.283297 2.224598 2.877073 2.957632 3.535494 3.020193 2.835857 1.104862 7.225675 8.221546 7.206803 9.129329 8.226427 9.101925 3.106807 3.091286 3.922212 2.364075 3.940572 4.094814 4.441555 2.479692 4.030936 0.000000 6.699415 6.243203 8.048581 10.889024 9.885567 4.307323 5.599537 9.880183 2.193149 2.821123 3.640171 4.590144 4.251789 3.488819 1.105448 7.282084 8.398828 6.917208 9.127267 7.784827 8.824143 2.505485 2.524357 3.752947 3.309556 4.445050 5.366184 5.255270 4.041418 5.285228 1.784647 0.000000 5.319993 4.751151 6.583156 10.430355 9.589876 3.292696 4.412495 9.437049 2.202556 3.542785 4.211098 4.583598 3.658138 2.780760 1.104281 6.241805 7.424591 6.066492 8.349565 7.168582 8.206991 2.495759 3.764586 4.354648 3.945554 5.240356 5.349187 5.257954 3.357759 4.482455 1.787627 1.788658 0.000000 2.415712 3.360052 2.789848 8.254816 8.414968 2.092224 1.046425 7.675346 4.156391 5.168282 5.255060 4.187318 2.809990 2.692650 4.791456 3.763846 4.344518 4.666161 5.627934 5.878996 6.251698 4.465881 6.163425 5.281258 5.589539 6.194511 4.715247 4.278725 3.248608 2.201223 4.912022 5.852284 4.528318 0.000000 2.929638 4.396411 2.669254 4.862113 5.792552 4.598427 3.593168 4.683797 6.865573 7.590392 8.042663 7.001385 6.205402 5.701869 7.998091 2.173869 1.094289 3.461783 2.192538 3.948016 3.434024 6.622081 8.550312 7.100736 8.775684 8.695428 7.637884 6.434575 7.041142 5.549430 8.458380 8.850802 7.777066 4.118099 0.000000 2.927297 2.624808 4.410650 5.793577 4.864876 3.466154 3.802195 4.685396 4.893749 5.982796 7.129264 6.871862 5.975715 4.607277 5.741654 2.172009 3.460646 1.093801 3.948416 2.194389 3.434868 4.068843 6.525856 5.686770 7.687961 7.921904 7.879335 6.635292 6.603943 6.058492 6.643819 6.215226 5.330894 4.691577 4.342688 0.000000 5.020367 6.197931 5.144023 2.419680 3.969053 6.189722 5.582453 2.688698 8.061060 8.500810 9.145196 8.309961 7.869719 7.210110 9.397424 3.419070 2.192159 3.947439 1.092706 3.458378 2.171801 7.609070 9.335463 7.737164 10.049676 9.589184 9.033633 7.511895 8.850384 7.382618 10.000140 10.068472 9.320821 6.336700 2.561354 5.040741 0.000000 5.020571 5.100641 6.229416 3.968527 2.419896 5.400501 5.717867 2.688204 6.462430 7.098247 8.348621 8.196392 7.686652 6.377318 7.569215 3.418656 3.946511 2.192609 3.458325 1.092735 2.170946 5.530123 7.521444 6.458829 9.111365 8.888285 9.233777 7.678938 8.504145 7.769247 8.519010 7.851870 7.403899 6.722448 5.040379 2.564091 4.338266 0.000000 C13H17N3O4S 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 0 294.2217999999998 AuxInfo=1/0/N:15,11,12,10,13,19,20,17,18,9,21,16,14,6,7,8,4,5,2,3,1/E:(6,7)(8,9)(17,18)(19,20)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1,20.1/rA:38SO1O1O1O1N2NNCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1s6;s4s5;;s9;s10;s11;s12;s6s9s13;s9;s1;s16;s16;s17;s18;s8s19s20;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s7;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3755112 0.1379804 0.1173509 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= 13530 NPrTT= 68387 LenC2= 11282 LenP2D= 34955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.36D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 234 234 234 235 235 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1366.35407507271 -1366.41347805085 -0.059402978144 -1352.30205070917 14.111427341679 -1366.39301216642 -14.090961457250 -1366.12597650519 0.267035661227 -1367.13917139632 -1.013194891123 -1367.11242043335 0.026750962971 -1367.13949498141 -0.027074548062 -1367.21300664520 -0.073511663789 -1367.21137964002 0.001627005176 -1367.20918110758 0.002198532441 -1367.20890195977 0.000279147810 -1367.18785918437 0.021042775401 -1367.19624382273 -0.008384638361 -1367.21242900192 -0.016185179189 -1367.21366152195 -0.001232520025 -1367.21367349368 -0.000011971736 -1367.21368502231 -0.000011528631 -1367.21368813317 -0.000003110860 -1367.21368829588 -0.000000162706 -1367.21368833028 -0.000000034402 -1367.21368833431 -0.000000004028 -1367.21368833466 -0.000000000348 -1367.21368833473 -0.000000000075 -1367.21368833479 -0.000000000063 -1367.21368833 25 1.361658135139e+03 -6.783419129950e+03 2.266322550858e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227747. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 5.17D+02 1.15D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 6.31D+02 3.34D+00. 114 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.54D+00 1.90D-01. 114 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.50D-03 4.04D-03. 84 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 3.00D-07 4.91D-05. 15 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 2.02D-11 5.62D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 3.17D-15 6.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 558 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.815 -6.552 202.748 -10.668 -14.150 182.564 426.852 -2.949 411.337 -49.901 -60.427 477.237 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3277.400S Fri Jan 5 22:32:35 2018 -88.30669 -18.81695 -18.81693 -18.78358 -18.78198 -14.22748 -14.07685 -14.05095 -9.99943 -9.98732 -9.96472 -9.96265 -9.96199 -9.96191 -9.96160 -9.92534 -9.92203 -9.91544 -9.90780 -9.90724 -9.89854 -7.89852 -5.91850 -5.91660 -5.91545 -1.12669 -0.98968 -0.97173 -0.93732 -0.89622 -0.84446 -0.79388 -0.77160 -0.74178 -0.73350 -0.70882 -0.68845 -0.66690 -0.62464 -0.61258 -0.60590 -0.56830 -0.55630 -0.55352 -0.51814 -0.51369 -0.48543 -0.48441 -0.47642 -0.47105 -0.45822 -0.44472 -0.44263 -0.43045 -0.42899 -0.41690 -0.40770 -0.39833 -0.39746 -0.38731 -0.37879 -0.37678 -0.37091 -0.35785 -0.34836 -0.34078 -0.33253 -0.31788 -0.29715 -0.29676 -0.28799 -0.28664 -0.28656 -0.27762 -0.27467 -0.27228 -0.26417 -0.25872 -0.25545 -0.25348 -0.24175 -0.21746 -0.15704 -0.11828 -0.08760 -0.08586 -0.05733 -0.03875 -0.01692 0.00478 0.04043 0.04492 0.05915 0.06864 0.08604 0.08828 0.09007 0.09290 0.10774 0.12013 0.12303 0.12430 0.12734 0.13215 0.13498 0.13989 0.14050 0.15359 0.15534 0.16873 0.17444 0.17682 0.17783 0.18219 0.19309 0.19679 0.19768 0.20131 0.20542 0.21587 0.22613 0.23139 0.23363 0.24875 0.26438 0.26870 0.28196 0.28817 0.29254 0.29482 0.29664 0.30266 0.30886 0.31939 0.32726 0.33301 0.34130 0.34411 0.35457 0.35676 0.36218 0.36725 0.36876 0.38228 0.39145 0.39603 0.39680 0.40475 0.41281 0.41851 0.42885 0.44283 0.45275 0.45464 0.46364 0.47205 0.47591 0.48350 0.50047 0.50772 0.51508 0.52479 0.52655 0.53685 0.54786 0.56618 0.57318 0.58319 0.58477 0.60202 0.61280 0.62355 0.64092 0.65653 0.66578 0.67657 0.68431 0.70182 0.70733 0.72398 0.72790 0.74634 0.74912 0.75406 0.78751 0.81009 0.81791 0.83826 0.84856 0.86634 0.87485 0.88683 0.90269 0.91764 0.93955 0.94648 0.96796 0.97647 0.99027 1.00558 1.01276 1.02702 1.03600 1.04635 1.04966 1.08506 1.09549 1.11973 1.13027 1.13904 1.15367 1.17172 1.18938 1.21650 1.23438 1.25680 1.30113 1.32709 1.35300 1.35699 1.40745 1.42661 1.43410 1.48191 1.53231 1.54800 1.72995 5.05472 5.06999 5.12508 7.38822 22.22191 22.40724 22.48824 22.52717 22.55261 22.58028 22.58444 22.62432 22.63395 22.65174 22.66436 22.67626 22.72660 31.32489 31.38711 31.50311 41.41772 41.42892 41.43328 41.53892 191.62903 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 S O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.964728 -0.505280 -0.530133 -0.196303 -0.196275 -0.001040 -0.497261 0.027172 -0.144959 -0.419968 -0.408704 -0.384453 -0.536998 0.149929 -0.732094 -0.056413 -0.202383 -0.191021 -0.330854 -0.334215 0.394622 0.240054 0.207206 0.211709 0.202349 0.217675 0.216629 0.212372 0.234608 0.222831 0.212480 0.224649 0.241104 0.303832 0.292628 0.297451 0.297330 0.296999 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 S O O O O N N N C C C C C C C C C C C C C 0.964728 -0.505280 -0.530133 -0.196303 -0.196275 -0.001040 -0.193430 0.027172 0.095096 -0.001053 0.011319 0.044548 -0.079559 0.149929 -0.053862 -0.056413 0.090245 0.106429 -0.033524 -0.037216 0.394622 0.00000 -2.41076992e+00 -8.54300522e-01 -5.68379762e-01 2.66815067e+02 -6.55213646e+00 2.02748014e+02 -1.06676595e+01 -1.41498539e+01 1.82564319e+02 -22.4616 -6.5461 -4.4747 -0.0018 -0.0016 -0.0014 10.0089 16.0843 22.5039 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.1806 15.4422 22.3924 45.9400 64.3189 69.8000 78.6011 107.3536 114.1315 143.2329 166.5936 179.7655 193.1713 198.6919 211.3645 227.7665 263.6584 283.8503 328.5374 343.6881 353.4982 366.4327 393.2993 411.3027 418.3685 421.2119 448.3405 472.8934 503.8002 505.6029 534.4811 577.2303 612.2057 629.5051 662.3888 680.3399 700.4156 737.1027 782.4551 799.6638 807.0230 810.5276 835.7560 853.8198 861.8651 870.5911 890.5332 920.5752 951.0338 969.1851 985.6248 992.6791 995.1011 998.6001 1000.7707 1027.3667 1048.9399 1060.2503 1086.0934 1100.2752 1104.6492 1113.2632 1139.6260 1162.6116 1170.7097 1217.7087 1234.3859 1253.0104 1274.6925 1282.1584 1285.5936 1301.8134 1311.9361 1322.5854 1340.6022 1347.9294 1355.3762 1370.0621 1382.0074 1392.2748 1423.9921 1451.6463 1451.8457 1461.4334 1467.6966 1476.1885 1476.8697 1483.2872 1581.9773 1598.7568 1607.4950 2972.2994 2975.6223 2980.3898 2984.0620 2985.2963 3022.6661 3033.7938 3039.0555 3041.2943 3054.4635 3078.1265 3085.8488 3164.1637 3169.2829 3188.8101 3191.1450 3228.7510 3.5914 6.0936 5.6086 4.0019 6.5918 6.7890 5.6268 5.7529 9.1297 2.8453 4.0893 3.4876 1.3142 7.0836 3.6242 7.6218 5.1111 2.8985 3.6243 2.7760 3.4104 11.8936 4.6832 2.8825 3.9106 5.0515 2.5554 7.1615 4.2793 7.2842 3.1263 2.6289 7.0889 3.1135 4.9082 7.9135 2.8943 4.2198 9.1716 1.7908 2.2425 8.8716 2.2877 1.2395 2.2547 1.5676 1.4839 2.2110 13.1730 2.3131 1.9615 1.4239 4.0808 1.6179 1.3851 1.9298 2.2888 1.7584 4.2513 1.4272 1.2851 1.7648 1.9386 1.5357 1.2263 8.9458 1.4191 1.3578 1.2481 1.2455 1.4858 1.4170 1.3015 1.5382 1.5343 1.4990 1.4249 6.5853 1.2184 5.7257 6.8688 1.1436 1.9831 1.0755 1.0803 1.0701 1.0751 1.0646 6.2249 8.7365 8.4624 1.0610 1.0606 1.0512 1.0480 1.0619 1.0851 1.0985 1.0964 1.1025 1.1042 1.0991 1.1001 1.0908 1.0906 1.0954 1.0967 1.0741 0.0003 0.0009 0.0017 0.0050 0.0161 0.0195 0.0205 0.0391 0.0701 0.0344 0.0669 0.0664 0.0289 0.1648 0.0954 0.2330 0.2093 0.1376 0.2305 0.1932 0.2511 0.9409 0.4268 0.2873 0.4033 0.5280 0.3026 0.9436 0.6399 1.0971 0.5262 0.5161 1.5654 0.7269 1.2688 2.1581 0.8366 1.3508 3.3084 0.6747 0.8605 3.4339 0.9415 0.5324 0.9868 0.7000 0.6934 1.1040 7.0198 1.2801 1.1227 0.8267 2.3808 0.9506 0.8173 1.2001 1.4838 1.1646 2.9546 1.0180 0.9239 1.2887 1.4834 1.2230 0.9902 7.8155 1.2740 1.2560 1.1948 1.2064 1.4468 1.4149 1.3199 1.5853 1.6247 1.6047 1.5423 7.2829 1.3711 6.5392 8.2063 1.4199 2.4629 1.3534 1.3711 1.3739 1.3816 1.3800 9.1788 13.1568 12.8838 5.5229 5.5331 5.5014 5.4984 5.5757 5.8412 5.9570 5.9659 6.0084 6.0697 6.1357 6.1719 6.4343 6.4539 6.5626 6.5801 6.5971 0.1657 0.0736 0.0612 0.4616 0.1657 2.2618 3.7588 0.0665 5.1517 0.9374 8.5579 2.4297 0.3602 7.6742 1.8913 3.6369 7.1525 3.6020 22.3800 7.1590 2.0058 53.3820 46.9761 0.1144 6.7869 4.3757 2.9766 24.5477 70.0535 0.9304 6.8235 21.8930 0.1422 16.6377 23.8571 25.0822 15.2462 5.2866 43.4453 25.1561 21.5548 88.7525 59.9227 0.3437 4.8326 46.7191 10.0336 25.4587 60.6987 19.4530 2.3106 3.0965 3.4229 13.4244 0.1406 9.0557 30.2810 2.4619 4.5290 0.0534 9.3741 5.3443 2.5501 8.9071 11.6318 267.6463 0.9178 0.4025 7.9483 0.0946 2.5286 1.5103 11.5915 1.7720 0.9357 2.0544 2.9616 56.0208 13.4654 61.4533 42.4879 16.6833 11.3269 2.1338 13.1872 10.5043 7.1394 12.6632 23.8657 61.1408 0.5293 11.0890 31.3392 8.1460 53.6193 32.5473 13.9296 56.5368 33.6510 23.2151 69.1929 36.2521 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