Gaussian 09 GINC-KIMIK2072 CBGUSER 000282556 EM64L-G09RevD.01 30-Mar-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 340.2469999999998 0 1 AuxInfo=1/0/N:27,25,26,19,21,18,22,23,14,16,13,17,24,20,8,10,7,15,12,6,9,11,5,4,1,2,3/E:(2,3)(7,8)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,25.1,26.1,27.1/rA:39O1O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHH/rB:;;s2s3;;;s6;s6;s7;s8;s1s9s10;s4s6;s7;s8;s9;s10;s12;s13s17;s14;s15;s16s19;s20;s20;s5s15;s22;s23;s25s26;s13;s14;s16;s17;s18;s19;s21;s22;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25811.inp" -scrdir="/scratch/" chk=000282556.chk nprocshared=4 mem=3GB #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 000282556 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 25 25 26 26 27 11 4 4 12 24 7 8 12 9 13 10 14 11 15 11 16 17 18 28 19 29 20 24 21 30 18 31 32 21 33 22 23 34 25 35 26 36 27 37 27 38 39 1.2054 1.2187 1.2141 1.4944 1.1558 1.4247 1.4819 1.4012 1.4748 1.3982 1.4166 1.398 1.5137 1.3488 1.4913 1.3955 1.4046 1.3999 1.0933 1.4025 1.0935 1.4816 1.4419 1.4006 1.0931 1.3918 1.093 1.0919 1.395 1.0919 1.4027 1.4062 1.0898 1.3982 1.0939 1.3955 1.09 1.3974 1.0898 1.4002 1.0894 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 7 7 8 6 6 9 6 6 10 7 7 11 8 8 11 1 1 9 4 4 6 7 7 18 8 8 19 9 9 20 10 10 21 12 12 18 13 13 17 14 14 21 15 15 22 16 16 19 20 20 25 20 20 26 22 22 27 23 23 27 25 25 26 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 3 12 12 8 12 12 9 13 13 10 14 14 11 15 15 11 16 16 9 10 10 6 17 17 18 28 28 19 29 29 20 24 24 21 30 30 18 31 31 17 32 32 21 33 33 22 23 23 19 34 34 25 35 35 26 36 36 27 37 37 27 38 38 26 39 39 125.7066 117.2433 117.0389 118.068 117.1581 124.7118 117.9656 120.723 121.2276 117.6399 123.831 118.5259 111.3983 125.8793 122.5802 119.0226 120.9353 119.9496 123.9427 125.3357 110.7201 122.0727 115.642 122.2403 120.4447 120.2473 119.3017 120.2069 121.2784 118.4977 125.1059 121.3526 113.5178 119.6648 119.7581 120.5743 119.3869 120.3549 120.2552 119.9267 119.9136 120.1539 120.6897 119.2528 120.0572 120.574 119.4362 119.9824 119.6873 119.9521 120.3562 119.7917 120.1614 120.0392 119.8407 120.1963 119.9626 120.2183 119.6391 120.1423 120.1512 119.8781 119.9705 120.0145 120.0572 119.9283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 5 5 24 24 15 15 2 2 -1 -2 181.0857 estimate D2E/DX2|estimate D2E/DX2 179.4288 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 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 6 6 14 14 6 6 10 10 7 7 15 15 7 7 11 11 8 8 16 16 8 8 11 11 4 4 6 6 7 7 28 28 8 8 29 29 9 9 24 24 10 10 30 30 12 12 31 31 14 14 33 33 15 15 23 23 15 15 22 22 20 20 35 35 20 20 36 36 22 22 37 37 23 23 38 38 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 12 12 12 12 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 6 17 6 17 9 13 9 13 10 14 10 14 4 17 4 17 11 15 11 15 18 28 18 28 11 16 11 16 19 29 19 29 1 10 1 10 20 24 20 24 1 9 1 9 21 30 21 30 18 31 18 31 17 32 17 32 21 33 21 33 22 23 22 23 19 34 19 34 13 32 13 32 16 34 16 34 25 35 25 35 26 36 26 36 27 37 27 37 27 38 27 38 26 39 26 39 25 39 25 39 -91.8914 90.4981 89.2563 -88.3542 -3.3635 179.9259 173.9063 -2.8042 28.4174 -150.9145 -148.6273 32.0408 -173.5071 3.946 3.5622 -178.9847 -38.0324 137.7031 138.6608 -45.6037 -0.1418 178.9334 -176.7441 2.3311 -9.2322 174.2681 170.1362 -6.3635 -175.7638 5.7604 4.9098 -173.566 -125.6815 54.7333 58.4188 -121.1664 -178.8761 -0.7663 -3.5891 174.5207 148.7134 -31.7084 -34.7517 144.8266 3.3881 -177.2204 -173.0794 6.3121 175.5119 -3.8646 -2.0943 178.5292 2.1093 -178.7692 -176.9745 2.1469 -0.5629 179.2214 177.9549 -2.2608 -55.942 125.045 125.8184 -53.1947 1.081 -179.6844 -178.3055 0.9291 -1.0258 179.8549 178.3513 -0.768 -2.5047 178.2639 177.7128 -1.5186 -179.1081 1.909 -0.1004 -179.0833 179.3708 -0.8341 0.3518 -179.8531 -0.0866 -179.8696 178.8975 -0.8855 -0.4166 179.7496 179.7878 -0.046 0.0227 -179.9788 179.8046 -0.1969 0.2304 -179.7681 -179.9359 0.0656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 234 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 39 39 39 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= 91554 LenC2= 14917 LenP2D= 47478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.89D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00734 0.01163 0.01218 0.01466 0.01508 0.01657 0.01698 0.01747 0.01797 0.01809 0.01909 0.01942 0.02032 0.02060 0.02067 0.02086 0.02091 0.02102 0.02102 0.02105 0.02111 0.02113 0.02115 0.02118 0.02123 0.02128 0.02135 0.02142 0.02183 0.02217 0.02553 0.03276 0.03874 0.07705 0.08061 0.08906 0.15719 0.15838 0.15967 0.15988 0.15995 0.15998 0.15999 0.16000 0.16001 0.16008 0.16016 0.16058 0.20227 0.21977 0.22003 0.22013 0.22152 0.22571 0.22663 0.23109 0.23562 0.24158 0.24291 0.24588 0.24946 0.25024 0.25040 0.25110 0.25462 0.26912 0.29348 0.30225 0.32396 0.32689 0.34257 0.34313 0.34392 0.34451 0.34467 0.34499 0.34594 0.34601 0.34807 0.34830 0.34841 0.34874 0.34897 0.35448 0.36347 0.38707 0.39222 0.40176 0.41436 0.41585 0.41642 0.42953 0.44173 0.44977 0.45153 0.45367 0.45470 0.45703 0.45827 0.45891 0.46057 0.46412 0.47836 0.49538 0.54114 0.65090 0.68699 0.94715 0.97502 1.27421 RFO step: Lambda=-3.12318528D-07. 1 2 3 0.00212656 0.00000200 0.00000000 0.00000155 0.00000106 0.00000106 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 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 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 2.39595 2.44254 2.43525 2.81175 2.26328 2.71738 2.80111 2.68949 2.80130 2.68597 2.69938 2.68298 2.84461 2.64864 2.82261 2.67877 2.66316 2.65819 2.06548 2.66216 2.06575 2.81486 2.73655 2.65841 2.06804 2.66121 2.06630 2.06658 2.67749 2.06917 2.69172 2.69701 2.06880 2.66626 2.06076 2.65868 2.07077 2.66991 2.06906 2.67704 2.06936 2.07038 2.17178 2.04939 2.06027 2.06911 2.03282 2.18112 2.09186 2.09501 2.09451 2.05804 2.16297 2.06215 2.01110 2.14825 2.11380 2.11635 2.10708 2.05871 2.18206 2.11943 1.97740 2.13561 1.99265 2.15171 2.11922 2.08413 2.07954 2.10785 2.10783 2.06727 2.23450 2.07375 1.97176 2.09784 2.06224 2.12286 2.07705 2.08230 2.12289 2.08576 2.09938 2.09744 2.10434 2.08427 2.09457 2.12992 2.07864 2.07264 2.08417 2.10020 2.09851 2.09887 2.08917 2.09494 2.10623 2.08896 2.08791 2.10270 2.08341 2.09708 2.09572 2.09006 2.09738 2.08955 2.09775 2.09582 3.20673 3.10153 -2.34407 0.88110 0.85805 -2.19996 -0.11220 3.09406 3.04650 -0.03042 0.41226 -2.72256 -2.74803 0.40034 -2.95335 0.09701 0.20659 -3.02624 -0.45526 2.53591 2.62169 -0.67033 -0.04606 3.06884 -3.12289 -0.00799 -0.12715 3.06447 3.00807 -0.08350 -3.09520 0.07013 0.05318 -3.06467 -2.53352 0.70674 0.75526 -2.28767 3.00799 -0.22562 -0.29262 2.75697 2.80813 -0.42814 -0.38213 2.66477 0.05246 -3.11265 -3.04073 0.07735 2.97188 -0.12376 -0.08525 3.10228 0.06011 -3.11895 -3.05486 0.04927 0.00833 -3.13582 3.12672 -0.01742 -0.80091 2.40930 2.42823 -0.64475 0.01056 3.12542 -3.10668 0.00818 0.00395 -3.10022 3.09848 -0.00569 -0.04095 3.12736 3.10321 -0.01167 -3.09608 0.02404 -0.02287 3.09725 3.11539 -0.04028 0.04014 -3.11553 -0.00600 3.13464 -3.12606 0.01459 -0.02839 3.12120 3.12727 -0.00633 0.01826 -3.13651 -3.12237 0.00604 -0.00109 -3.12952 3.13248 0.00405 -0.00016 0.00004 0.00001 -0.00003 -0.00004 0.00002 0.00004 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00008 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00009 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00003 -0.00003 0.00007 0.00002 0.00003 -0.00004 0.00000 0.00003 -0.00003 0.00003 0.00008 -0.00011 0.00002 0.00002 -0.00004 0.00000 0.00004 -0.00004 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00018 0.00008 0.00010 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00007 0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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-0.00006 0.00021 0.00011 0.00018 0.00016 0.00006 0.00005 -0.00007 -0.00007 0.00004 0.00003 -0.00004 -0.00004 -0.00003 -0.00002 -0.00035 0.00012 0.00009 -0.00008 -0.00002 0.00001 0.00003 -0.00010 -0.00010 0.00000 -0.00004 0.00003 0.00022 0.00001 0.00030 -0.00001 0.00003 0.00004 0.00002 0.00000 -0.00002 -0.00029 -0.00015 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00008 -0.00007 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00011 -0.00013 0.00023 -0.00023 -0.00007 0.00031 0.00032 0.00008 -0.00040 0.00002 0.00002 -0.00005 0.00018 -0.00008 -0.00012 0.00028 0.00001 -0.00030 0.00043 0.00000 -0.00028 -0.00002 -0.00004 0.00005 -0.00002 -0.00009 0.00011 0.00004 0.00012 -0.00016 -0.00035 -0.00018 0.00053 0.00004 0.00009 -0.00013 0.00003 0.00001 -0.00003 -0.00005 0.00003 0.00001 -0.00001 -0.00002 0.00002 -0.00030 0.00021 0.00009 -0.00004 -0.00002 0.00006 -0.00005 0.00003 0.00001 -0.00004 -0.00004 0.00008 -0.00004 0.00004 0.00000 -0.00001 0.00003 -0.00002 0.00006 -0.00001 -0.00004 -0.00077 -0.00037 0.00168 0.00169 0.00186 0.00188 -0.00054 -0.00040 -0.00054 -0.00039 0.00008 0.00037 0.00007 0.00036 0.00004 0.00002 0.00005 0.00003 0.00070 0.00055 0.00057 0.00042 0.00044 0.00072 0.00055 0.00084 0.00012 0.00029 -0.00015 0.00002 -0.00030 -0.00026 -0.00001 0.00003 0.00108 -0.00062 0.00122 -0.00048 -0.00107 -0.00111 -0.00120 -0.00125 -0.00151 0.00015 -0.00167 -0.00001 0.00003 0.00001 0.00018 0.00016 0.00030 0.00013 0.00032 0.00015 -0.00009 -0.00037 -0.00037 -0.00065 -0.00004 -0.00014 -0.00008 -0.00018 0.00290 0.00283 0.00298 0.00291 -0.00008 -0.00026 -0.00006 -0.00024 -0.00029 -0.00001 -0.00012 0.00016 0.00009 0.00026 0.00019 0.00037 0.00001 -0.00011 0.00008 -0.00003 -0.00017 -0.00001 -0.00022 -0.00006 0.00005 0.00003 0.00017 0.00015 0.00022 0.00020 0.00006 0.00004 -0.00006 -0.00007 -0.00003 -0.00004 -0.00007 -0.00006 -0.00006 -0.00005 2.39560 2.44266 2.43533 2.81167 2.26326 2.71739 2.80115 2.68939 2.80121 2.68597 2.69933 2.68301 2.84483 2.64866 2.82290 2.67877 2.66319 2.65823 2.06551 2.66216 2.06573 2.81457 2.73640 2.65843 2.06804 2.66120 2.06630 2.06657 2.67748 2.06917 2.69181 2.69694 2.06880 2.66625 2.06077 2.65868 2.07079 2.66995 2.06905 2.67704 2.06936 2.07039 2.17167 2.04926 2.06050 2.06888 2.03274 2.18143 2.09218 2.09508 2.09410 2.05807 2.16299 2.06211 2.01128 2.14817 2.11369 2.11662 2.10710 2.05842 2.18249 2.11943 1.97712 2.13559 1.99261 2.15176 2.11920 2.08404 2.07965 2.10789 2.10795 2.06711 2.23415 2.07357 1.97229 2.09788 2.06233 2.12273 2.07708 2.08231 2.12286 2.08571 2.09940 2.09745 2.10433 2.08426 2.09459 2.12962 2.07886 2.07273 2.08413 2.10018 2.09856 2.09882 2.08920 2.09496 2.10619 2.08891 2.08799 2.10266 2.08345 2.09707 2.09571 2.09009 2.09736 2.08960 2.09774 2.09577 3.20596 3.10116 -2.34239 0.88280 0.85992 -2.19808 -0.11274 3.09366 3.04597 -0.03081 0.41234 -2.72219 -2.74796 0.40070 -2.95331 0.09703 0.20664 -3.02621 -0.45456 2.53646 2.62226 -0.66991 -0.04562 3.06956 -3.12233 -0.00715 -0.12703 3.06475 3.00792 -0.08349 -3.09550 0.06988 0.05317 -3.06464 -2.53244 0.70612 0.75648 -2.28815 3.00692 -0.22673 -0.29381 2.75572 2.80662 -0.42799 -0.38380 2.66477 0.05249 -3.11264 -3.04055 0.07750 2.97218 -0.12363 -0.08494 3.10244 0.06002 -3.11932 -3.05523 0.04862 0.00829 -3.13595 3.12664 -0.01760 -0.79801 2.41213 2.43121 -0.64184 0.01048 3.12516 -3.10674 0.00794 0.00366 -3.10024 3.09836 -0.00553 -0.04086 3.12762 3.10340 -0.01130 -3.09607 0.02394 -0.02279 3.09722 3.11522 -0.04029 0.03992 -3.11559 -0.00595 3.13467 -3.12588 0.01473 -0.02817 3.12140 3.12733 -0.00628 0.01820 -3.13658 -3.12241 0.00600 -0.00116 -3.12958 3.13242 0.00400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000028 0.008782 0.002127 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.456227e-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 R40 R41 R42 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 25 25 26 26 27 11 4 4 12 24 7 8 12 9 13 10 14 11 15 11 16 17 18 28 19 29 20 24 21 30 18 31 32 21 33 22 23 34 25 35 26 36 27 37 27 38 39 1.2679 1.2925 1.2887 1.4879 1.1977 1.438 1.4823 1.4232 1.4824 1.4214 1.4284 1.4198 1.5053 1.4016 1.4937 1.4175 1.4093 1.4067 1.093 1.4088 1.0931 1.4896 1.4481 1.4068 1.0944 1.4083 1.0934 1.0936 1.4169 1.095 1.4244 1.4272 1.0948 1.4109 1.0905 1.4069 1.0958 1.4129 1.0949 1.4166 1.0951 1.0956 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 2 2 3 7 7 8 6 6 9 6 6 10 7 7 11 8 8 11 1 1 9 4 4 6 7 7 18 8 8 19 9 9 20 10 10 21 12 12 18 13 13 17 14 14 21 15 15 22 16 16 19 20 20 25 20 20 26 22 22 27 23 23 27 25 25 26 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 3 12 12 8 12 12 9 13 13 10 14 14 11 15 15 11 16 16 9 10 10 6 17 17 18 28 28 19 29 29 20 24 24 21 30 30 18 31 31 17 32 32 21 33 33 22 23 23 19 34 34 25 35 35 26 36 36 27 37 37 27 38 38 26 39 39 124.434 117.4214 118.0449 118.5513 116.4718 124.9689 119.8546 120.0351 120.0064 117.9172 123.9292 118.1526 115.2277 123.0857 121.1121 121.2577 120.727 117.9557 125.023 121.4345 113.2966 122.3614 114.1704 123.2837 121.4223 119.4116 119.1487 120.7707 120.7698 118.446 128.0275 118.8171 112.9736 120.1974 118.1574 121.631 119.0062 119.307 121.6326 119.5051 120.2853 120.1746 120.5698 119.4201 120.01 122.0352 119.0974 118.7534 119.414 120.3326 120.2355 120.2566 119.7005 120.0315 120.6783 119.6884 119.6284 120.4757 119.3707 120.1536 120.0757 119.7517 120.171 119.7222 120.1922 120.0814 -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 = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 A67 5 24 15 2 -1 183.7324 -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 2 2 3 3 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 6 6 14 14 6 6 10 10 7 7 15 15 7 7 11 11 8 8 16 16 8 8 11 11 4 4 6 6 7 7 28 28 8 8 29 29 9 9 24 24 10 10 30 30 12 12 31 31 14 14 33 33 15 15 23 23 15 15 22 22 20 20 35 35 20 20 36 36 22 22 37 37 23 23 38 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 12 12 12 12 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 6 17 6 17 9 13 9 13 10 14 10 14 4 17 4 17 11 15 11 15 18 28 18 28 11 16 11 16 19 29 19 29 1 10 1 10 20 24 20 24 1 9 1 9 21 30 21 30 18 31 18 31 17 32 17 32 21 33 21 33 22 23 22 23 19 34 19 34 13 32 13 32 16 34 16 34 25 35 25 35 26 36 26 36 27 37 27 37 27 38 27 38 26 39 26 39 25 39 25 -134.3054 50.4835 49.1628 -126.0483 -6.4287 177.2766 174.5518 -1.7429 23.6206 -155.9911 -157.4505 22.9378 -169.2145 5.558 11.8365 -173.391 -26.0843 145.297 150.2115 -38.4072 -2.6392 175.8314 -178.9283 -0.4577 -7.2849 175.581 172.3497 -4.7844 -177.3419 4.0184 3.0472 -175.5925 -145.1598 40.4932 43.2733 -131.0737 172.3449 -12.9269 -16.7657 157.9625 160.8942 -24.5307 -21.8947 152.6803 3.0057 -178.3418 -174.2208 4.4317 170.2763 -7.0912 -4.8847 177.7478 3.4439 -178.7027 -175.0307 2.8228 0.4771 -179.669 179.1478 -0.9983 -45.8887 138.0425 139.1275 -36.9412 0.6051 179.0732 -177.9996 0.4685 0.2261 -177.6298 177.5298 -0.326 -2.346 179.1844 177.8009 -0.6687 -177.3924 1.3776 -1.3106 177.4594 178.4985 -2.3078 2.2996 -178.5067 -0.344 179.6016 -179.1099 0.8357 -1.6263 178.8315 179.1795 -0.3626 1.0463 -179.7087 -178.8988 0.3462 -0.0622 -179.308 179.478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 340.2469999999998 AuxInfo=1/0/N:27,25,26,19,21,18,22,23,14,16,13,17,24,20,8,10,7,15,12,6,9,11,5,4,1,2,3/E:(2,3)(7,8)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,25.1,26.1,27.1/rA:39O1O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHH/rB:;;s2s3;;;s6;s6;s7;s8;s1s9s10;s4s6;s7;s8;s9;s10;s12;s13s17;s14;s15;s16s19;s20;s20;s5s15;s22;s23;s25s26;s13;s14;s16;s17;s18;s19;s21;s22;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.914184 0.000000 6.185293 2.164795 0.000000 6.068180 1.218673 1.214114 0.000000 5.634521 7.400532 7.934587 7.063290 0.000000 3.917849 3.238490 3.214325 2.533817 4.906898 0.000000 3.451405 4.521047 4.433782 3.807124 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287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13246 0.85915 0.97606 0.85555 1.09348 1.27010 1.03920 0.28736 0.36634 0.23786 1.13262 0.85888 0.98519 0.90912 1.21840 1.10761 1.01669 0.36156 0.36182 0.20964 1.13264 0.85884 0.98956 0.89901 1.23822 1.07206 1.02608 0.36902 0.33242 0.21080 1.15950 0.83056 0.89606 0.59665 1.02177 0.99514 0.96311 0.21729 0.27676 0.06165 1.16036 0.82964 0.94734 0.74837 0.82995 1.00345 0.90829 0.19715 0.16272 0.18326 1.17427 0.81370 0.74747 0.49125 0.91330 0.91778 0.80081 -0.11090 -0.05622 0.21848 1.17428 0.81371 0.74967 0.45975 0.90047 0.93248 0.79694 -0.20483 -0.11026 0.21630 1.17429 0.81370 0.74983 0.47122 0.90308 0.90030 0.82491 -0.05206 -0.08242 0.05987 1.17432 0.81361 0.74926 0.49759 0.91471 0.87330 0.82577 -0.05663 0.09910 0.11958 1.17428 0.81370 0.75122 0.46300 0.88299 0.92946 0.82338 -0.10969 -0.05482 0.04184 1.17448 0.81362 0.78399 0.39504 0.82059 0.88605 0.81696 0.12933 0.30593 0.09846 1.17431 0.81373 0.76199 0.36600 0.82414 0.90994 0.85866 -0.10509 -0.03724 0.20066 1.17435 0.81392 0.75464 0.56658 0.95132 0.92293 0.75476 0.16706 0.07903 0.21351 1.17433 0.81394 0.75103 0.56701 0.89159 0.92828 0.81729 0.20208 0.06159 0.19168 1.17429 0.81376 0.75175 0.44595 0.94233 0.84428 0.84442 -0.14110 0.01955 0.12997 1.17436 0.81393 0.75477 0.56372 0.90138 0.92071 0.80162 0.19415 0.07552 0.20887 1.17434 0.81402 0.75304 0.55833 0.95903 0.90575 0.76943 0.15945 0.02514 0.22782 1.17437 0.81410 0.75519 0.53268 0.91756 0.95147 0.75596 -0.03466 0.14626 0.22782 1.17440 0.81407 0.75765 0.53053 0.87613 0.93076 0.80767 0.12016 0.04499 0.18589 1.17429 0.81378 0.74990 0.46427 0.86918 0.81869 0.94027 -0.04219 0.15407 -0.24238 1.17438 0.81410 0.75571 0.53328 0.86813 0.95024 0.80320 0.03962 0.15218 0.14608 1.17438 0.81391 0.75710 0.54912 0.89653 0.78257 0.94057 0.07806 0.20090 0.17179 1.17436 0.81395 0.75268 0.55297 0.89126 0.80048 0.93586 0.11934 0.17894 0.17664 1.17453 0.81342 0.77937 0.33440 0.79855 0.91122 0.85837 0.25509 0.17657 0.19541 1.17438 0.81410 0.75512 0.52146 0.89003 0.79229 0.94190 0.06778 0.19466 0.09687 1.17438 0.81411 0.75537 0.51696 0.88690 0.79564 0.94035 0.06757 0.19485 0.08442 1.17440 0.81412 0.75715 0.52729 0.90512 0.79068 0.92005 0.16911 0.21617 -0.03585 0.51410 0.20964 0.51322 0.20446 0.51323 0.20366 0.51175 0.22912 0.51465 0.23453 0.51627 0.23986 0.51697 0.23773 0.51087 0.20713 0.51709 0.23076 0.51789 0.24242 0.51812 0.24572 0.51831 0.24402 -1.6839 -1.7890 0.1219 2.4599 -154.8411 -140.5952 -160.7257 14.1937 3.5423 -13.7635 -2.7871 11.4588 -8.6717 14.1937 3.5423 -13.7635 -176.4624 -38.3646 25.0263 72.4598 -14.2703 14.2375 -29.1071 -11.2495 -24.1360 0.8055 -8404.7134 -2932.1072 -941.5123 301.8542 165.1069 -15.9189 -213.1379 133.4116 -104.2422 -1821.3842 -1542.7479 -779.5539 -117.4265 119.2565 -19.5276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:27,25,26,19,21,18,22,23,14,16,13,17,24,20,8,10,7,15,12,6,9,11,5,4,1,2,3/E:(2,3)(7,8)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,25.1,26.1,27.1/rA:39O1O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHH/rB:;;s2s3;;;s6;s6;s7;s8;s1s9s10;s4s6;s7;s8;s9;s10;s12;s13s17;s14;s15;s16s19;s20;s20;s5s15;s22;s23;s25s26;s13;s14;s16;s17;s18;s19;s21;s22;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.536465 0.000000 6.154436 2.283649 0.000000 6.350654 1.292536 1.288676 0.000000 5.699798 7.546004 7.828935 7.014590 0.000000 4.118734 3.575209 3.017451 2.550762 4.898408 0.000000 3.656329 4.767853 4.323609 3.820748 3.726510 1.437976 0.000000 3.680377 4.107192 3.135950 3.080026 5.679110 1.482285 2.510461 0.000000 2.462541 6.077299 5.358375 5.062505 3.567782 2.527350 1.482385 2.888052 0.000000 2.411191 5.510575 4.266991 4.415626 5.738273 2.494055 2.885026 1.428448 2.505074 0.000000 1.267882 6.372360 5.191507 5.234164 4.966816 2.902329 2.523005 2.546702 1.505302 1.493658 0.000000 5.457379 2.378215 2.382770 1.487914 5.587763 1.423219 2.432665 2.576993 3.799335 3.804495 4.282660 0.000000 4.770683 5.017868 4.951092 4.257766 3.403319 2.476703 1.421353 3.818032 2.514977 4.297640 3.783453 2.784416 0.000000 4.849346 3.769811 2.961759 3.005112 6.743457 2.561688 3.804634 1.419770 4.259252 2.443355 3.823850 3.125422 5.002484 0.000000 3.073855 7.191593 6.697237 6.283253 2.643895 3.758176 2.535818 4.139427 1.401602 3.665945 2.531952 4.933852 3.062745 5.426827 0.000000 2.858938 6.384494 4.994096 5.348069 6.879688 3.806159 4.296734 2.473687 3.759969 1.417546 2.495117 5.011451 5.712312 2.824696 4.731883 0.000000 6.282142 2.858118 3.435278 2.432513 5.359070 2.492598 2.842205 3.871108 4.323513 4.973882 5.146458 1.409283 2.431680 4.504556 5.228031 6.274588 0.000000 5.987920 4.247368 4.615589 3.735339 4.333295 2.875348 2.466500 4.354979 3.815375 5.168646 4.939910 2.427748 1.406656 5.289126 4.442137 6.566261 1.408251 0.000000 5.080258 4.962693 3.953544 4.263331 7.711970 3.841897 4.948271 2.459037 5.083809 2.815658 4.304477 4.513679 6.247548 1.408756 6.176604 2.438093 5.903934 6.652104 0.000000 3.084515 8.594145 7.932307 7.637910 3.470739 5.088969 3.949083 5.211025 2.599148 4.398700 3.119861 6.344200 4.488317 6.451709 1.489558 5.148960 6.696272 5.884715 6.964391 0.000000 4.263304 6.160177 4.865563 5.289752 7.790439 4.335645 5.156276 2.855731 4.894843 2.448364 3.793890 5.301944 6.554732 2.454057 5.898702 1.406769 6.669712 7.207145 1.416865 6.413311 0.000000 2.765815 9.293717 8.324455 8.219344 4.724127 5.725341 4.632365 5.768382 3.237939 4.749909 3.324795 6.990937 5.181614 7.052883 2.549234 5.354659 7.381815 6.580172 7.458795 1.424399 6.725254 0.000000 4.264475 9.466063 9.004972 8.615488 3.536923 6.087824 5.003565 6.132136 3.755846 5.362154 4.280961 7.324901 5.484132 7.234734 2.514617 5.954143 7.651708 6.825175 7.658544 1.427197 7.103469 2.453899 0.000000 4.505859 7.227305 7.179844 6.520981 1.197678 4.180683 2.922662 4.839460 2.453208 4.714131 3.818613 5.092193 2.926500 6.015864 1.448121 5.849176 5.085796 4.130742 6.917300 2.449421 6.862615 3.683517 2.868960 0.000000 3.774102 10.666826 9.647616 9.587185 5.733802 7.092554 6.031496 7.020404 4.613677 5.893231 4.545805 8.383823 6.567775 8.239508 3.835712 6.268694 8.790338 7.967087 8.497026 2.458640 7.618822 1.410925 2.822195 4.815772 0.000000 4.966947 10.810098 10.230862 9.921049 4.812188 7.381351 6.317344 7.311622 4.986216 6.384698 5.275665 8.658450 6.809381 8.383534 3.813183 6.772585 9.015512 8.170947 8.658229 2.462778 7.938499 2.830919 1.406915 4.231244 2.446968 0.000000 4.767046 11.361303 10.524748 10.362735 5.780200 7.822475 6.756887 7.705661 5.339169 6.618773 5.389317 9.131828 7.278853 8.839911 4.333809 6.916303 9.526482 8.678333 9.045125 2.845242 8.177340 2.451307 2.446195 5.044198 1.412857 1.416627 0.000000 4.903724 6.093533 5.992999 5.342961 2.923721 3.462878 2.177324 4.686282 2.719743 4.924195 4.109335 3.875066 1.093006 5.946524 2.807257 6.308260 3.416882 2.161272 7.121296 4.077207 7.285671 4.729512 5.039636 2.506466 6.053507 6.302448 6.739441 0.000000 5.823754 2.899263 2.653400 2.441187 7.013307 2.822392 4.177242 2.190597 4.915974 3.444664 4.723513 2.890076 5.166187 1.093148 6.052796 3.917042 4.185091 5.173571 2.155607 7.204231 3.432163 7.899470 7.950246 6.434259 9.134260 9.167125 9.708381 6.188172 0.000000 2.517006 7.432569 5.955601 6.354179 7.198490 4.653451 4.899519 3.450098 4.072299 2.161286 2.659358 5.929081 6.283378 3.918535 4.854816 1.094357 7.124668 7.272166 3.442977 4.955190 2.188927 4.941569 5.724460 6.105892 5.666427 6.344359 6.320549 6.733625 5.010934 0.000000 7.326943 2.588922 3.632743 2.589320 6.242275 3.467042 3.935184 4.738422 5.416364 5.930591 6.198660 2.165700 3.434505 5.155817 6.305197 7.172660 1.093439 2.189516 6.543568 7.777155 7.438453 8.459384 8.711130 6.082547 9.868085 10.082244 10.607913 4.334958 4.647745 8.067318 0.000000 6.880681 4.941330 5.505360 4.598988 4.593513 3.968924 3.455233 5.448234 4.688129 6.231898 5.898655 3.423121 2.173973 6.361598 5.115568 7.637421 2.174227 1.093585 7.734121 6.499230 8.299793 7.181973 7.381510 4.605533 8.529423 8.700781 9.216611 2.490998 6.186844 8.311319 2.531450 0.000000 6.155386 5.164550 4.360279 4.687438 8.590997 4.725605 5.915168 3.445211 6.137237 3.910271 5.397793 5.189525 7.157423 2.167702 7.204465 3.431317 6.559870 7.434993 1.094958 7.998423 2.181356 8.526420 8.621599 7.866730 9.537455 9.607491 10.035141 8.073763 2.467375 4.354229 7.074118 8.495245 0.000000 4.931672 7.091595 5.765015 6.272414 8.718888 5.430099 6.221942 3.950449 5.858287 3.442667 4.667647 6.375132 7.628704 3.444891 6.779991 2.175555 7.752234 8.301383 2.183614 7.135594 1.094761 7.364524 7.736002 7.783718 8.115019 8.436042 8.615017 8.329426 4.330451 2.533623 8.498211 9.393881 2.515808 0.000000 2.339089 8.891424 7.753697 7.751478 5.120361 5.366154 4.321233 5.471492 3.044911 4.470925 2.995142 6.571834 4.857176 6.806444 2.772962 5.152238 6.962873 6.206067 7.262301 2.181137 6.552124 1.090509 3.443842 4.018912 2.172559 3.921245 3.437921 4.461319 7.652856 4.776599 8.017264 6.818945 8.351436 7.232800 0.000000 4.908969 9.201311 8.994237 8.473275 2.978845 6.026194 4.998693 6.123424 3.958371 5.554838 4.669437 7.182884 5.415423 7.125387 2.717252 6.198051 7.459520 6.659638 7.608687 2.187887 7.211607 3.448490 1.095804 2.591296 3.917926 2.168997 3.437058 5.032210 7.734564 6.121923 8.479811 7.189929 8.508902 7.876033 4.352728 0.000000 4.129020 11.289353 10.101688 10.152346 6.707367 7.728734 6.711171 7.626475 5.324651 6.434998 5.088805 9.000567 7.239594 8.848865 4.715090 6.722951 9.420809 8.614894 9.049058 3.446415 8.089209 2.169067 3.916984 5.764583 1.094899 3.441246 2.179239 6.722636 9.780260 6.022616 10.484364 9.164419 10.093228 8.524571 2.493759 5.012654 0.000000 5.962233 11.528275 11.073240 10.706383 5.268335 8.194494 7.163759 8.095711 5.891141 7.217089 6.213607 9.451224 7.628151 9.082774 4.683471 7.536821 9.792913 8.950142 9.312019 3.452292 8.612833 3.925972 2.169706 4.884492 3.440962 1.095056 2.182951 7.120922 9.831890 7.117973 10.841827 9.449670 10.205599 9.055264 5.016283 2.492072 4.349158 0.000000 5.667344 12.435856 11.554159 11.427186 6.779646 8.893366 7.845107 8.722963 6.418439 7.584900 6.386638 10.213436 8.363390 9.823819 5.429325 7.768200 10.618414 9.762206 9.946722 3.940839 9.004139 3.443501 3.438420 6.103571 2.180231 2.182438 1.095598 7.799500 10.717398 7.083477 11.699816 10.281828 10.915126 9.353176 4.342106 4.340412 2.513831 2.516132 0.000000 0.3474354 0.1325525 0.1060045 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= 283 283 283 283 283 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 91554 LenC2= 14750 LenP2D= 46792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.67D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 282 282 282 282 282 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1178.57396510599 -1178.61594071555 -0.041975609563 -1176.09527025058 2.520670464968 -1178.84217315655 -2.746902905972 -1178.94488047158 -0.102707315024 -1178.87705220952 0.067828262061 -1179.02816041669 -0.151108207170 -1179.04686469308 -0.018704276393 -1179.05057577139 -0.003711078313 -1179.05154664199 -0.000970870597 -1179.05163107235 -0.000084430357 -1179.05163736511 -0.000006292767 -1179.05189432897 -0.000256963858 -1179.05187227916 0.000022049814 -1179.05190789748 -0.000035618323 -1179.05190896424 -0.000001066762 -1179.05190986328 -0.000000899041 -1179.05191004220 -0.000000178918 -1179.05191005903 -0.000000016831 -1179.05191006084 -0.000000001807 -1179.05191006097 -0.000000000128 -1179.05191006094 0.000000000030 -1179.05191006094 -0.000000000006 -1179.05191006 23 1.174981824596e+03 -7.253259459760e+03 2.645879064835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 402653184 MDV= 402475091 LenX= 402475091 LenY= 402388214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.62497832e-01 -7.03859532e-01 4.79695775e-02 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.046355726 -0.024411227 -0.063798920 0.042504553 -0.012445252 0.087374747 0.034084116 -0.027799163 -0.088455073 -0.067862675 0.036150917 0.002213683 -0.005032382 0.074675765 0.052827799 -0.001200694 -0.009441471 0.000166516 -0.004541242 -0.002557746 0.001421486 -0.001217752 0.010579855 0.000154056 0.024839891 -0.008174104 -0.014337815 -0.003908231 0.006306365 -0.004739496 0.044332212 0.020360360 0.059318664 -0.000289126 0.009296838 0.000592377 -0.006369862 0.010263488 -0.000500247 0.012760514 -0.001954220 0.007259773 -0.022260127 0.012801690 0.011571311 -0.006746988 -0.008917016 -0.004576935 0.013606521 -0.001859590 0.000766662 -0.003699926 0.011678187 -0.000585556 0.009512059 -0.002973741 0.007376834 0.006910439 0.002383825 -0.000662276 -0.004885881 -0.011245671 -0.003726808 0.001333460 0.000987571 -0.013683671 0.000980161 0.003103921 0.007147561 0.008204109 -0.072348458 -0.047906279 -0.003987640 -0.001827375 -0.009071746 -0.004405535 -0.002752944 0.009504614 -0.010040636 -0.005495245 -0.000247112 -0.000143165 -0.000653259 -0.000268030 -0.000383181 0.000066314 -0.001475595 -0.001687126 0.000967768 -0.000307066 0.001611886 -0.000559876 -0.000412497 0.000576000 0.001243248 -0.000607669 0.001155685 -0.001207659 0.001406057 -0.000575217 -0.003405145 0.000618784 -0.001721473 0.001258994 0.002102864 0.001845494 0.001403366 0.003282903 -0.001526160 -0.000517542 -0.003193830 -0.001609724 -0.001148043 0.003511920 -0.003806627 -0.001833724 -0.000061990 0.088455073 0.022261208 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1179.08437602300 -1179.08440568630 -0.000029663297 -1179.08440032481 0.000005361485 -1179.08440593292 -0.000005608103 -1179.08440623842 -0.000000305504 -1179.08440631249 -0.000000074067 -1179.08440632904 -0.000000016553 -1179.08440632929 -0.000000000247 -1179.08440632940 -0.000000000113 -1179.08440632940 0.000000000003 -1179.08440633 10 1.173363840680e+03 -7.179924674734e+03 2.610433179598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 402653184 MDV= 402475091 LenX= 402475091 LenY= 402388214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 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 V V V V V V V V V V -18.814921 -18.814519 -18.775267 -14.222986 -14.036713 -10.012798 -9.989928 -9.988466 -9.970105 -9.968199 -9.967834 -9.962086 -9.953377 -9.949920 -9.947235 -9.944796 -9.942834 -9.942304 -9.933104 -9.932470 -9.931021 -9.930674 -9.927835 -9.927795 -9.926004 -9.924652 -9.922264 -1.123142 -0.970440 -0.967271 -0.860565 -0.844166 -0.808288 -0.807357 -0.784817 -0.750868 -0.746192 -0.715391 -0.703447 -0.694198 -0.685822 -0.653436 -0.652780 -0.598654 -0.591413 -0.577750 -0.564872 -0.558012 -0.545906 -0.518821 -0.508230 -0.496065 -0.487669 -0.484476 -0.463827 -0.461221 -0.452700 -0.447880 -0.432241 -0.430506 -0.425353 -0.418960 -0.412523 -0.402576 -0.400756 -0.397855 -0.391685 -0.383243 -0.371047 -0.364596 -0.358237 -0.355543 -0.341249 -0.338501 -0.336908 -0.332512 -0.324173 -0.322772 -0.317552 -0.312766 -0.293964 -0.287737 -0.282234 -0.267632 -0.264802 -0.251020 -0.248170 -0.246668 -0.237243 -0.232773 -0.216466 -0.149718 -0.144123 -0.093188 -0.088938 -0.061221 -0.055428 -0.053783 -0.041783 -0.025423 -0.017575 0.028541 0.044794 0.060154 0.075497 0.080997 0.088785 0.093018 0.096143 0.104920 0.114926 0.117195 0.118138 0.122064 0.126802 0.129373 0.136022 0.142230 0.150247 0.151481 0.167479 0.169887 0.174496 0.178970 0.190933 0.199795 0.202491 0.205607 0.207146 0.212778 0.216412 0.216539 0.225301 0.236482 0.241463 0.247069 0.247963 0.258361 0.260941 0.265486 0.271199 0.275446 0.280715 0.284871 0.291189 0.298458 0.303852 0.313239 0.317911 0.324327 0.326005 0.328635 0.337571 0.338638 0.340929 0.345926 0.348359 0.352766 0.357297 0.357837 0.365582 0.366718 0.368244 0.372175 0.375903 0.380473 0.383180 0.388664 0.392830 0.397963 0.400403 0.405029 0.414243 0.416758 0.420160 0.426232 0.437754 0.445483 0.451155 0.457894 0.460608 0.467218 0.475992 0.480395 0.489377 0.494258 0.500664 0.508149 0.515551 0.524081 0.538743 0.545347 0.556143 0.564351 0.569527 0.579701 0.587807 0.591469 0.598540 0.600136 0.603666 0.604691 0.612230 0.617193 0.622269 0.637694 0.643491 0.652079 0.661534 0.677816 0.685298 0.691349 0.699663 0.702504 0.726948 0.739309 0.759928 0.764690 0.781502 0.800935 0.805668 0.823119 0.823600 0.832941 0.848002 0.864579 0.878915 0.895554 0.911160 0.915229 0.927132 0.935896 0.936017 0.946066 0.960474 0.969539 0.973131 0.990124 1.003074 1.022760 1.024976 1.037162 1.067966 1.094211 1.100547 1.120266 1.128952 1.140422 1.158615 1.165468 1.187783 1.193857 1.204628 1.219156 1.235533 1.263102 1.273473 1.292398 1.342494 1.350301 1.353969 1.453894 1.469421 1.490124 1.620861 1.691663 1.716578 22.214141 22.384834 22.426685 22.475144 22.522513 22.537164 22.555341 22.565455 22.570902 22.590360 22.603828 22.608994 22.639824 22.658546 22.663763 22.675310 22.687332 22.714041 22.739283 22.756617 22.764326 22.770756 31.314189 31.475200 41.461658 41.523137 41.543178 29.116398 29.116737 29.116390 22.047024 22.047698 15.954024 15.952932 15.954777 15.946831 15.952862 15.952927 15.952954 15.952976 15.953730 15.953943 15.953457 15.954988 15.951825 15.955094 15.953988 15.954502 15.954828 15.954245 15.955848 15.954044 15.955583 15.955448 2.496568 2.608866 2.827886 2.106213 1.608264 1.607247 1.528423 1.605076 1.725468 1.597593 1.687013 1.699156 1.617568 1.679420 1.914786 1.666732 1.562835 1.569669 1.539309 1.500275 1.554600 1.798424 1.512592 1.704945 1.501192 1.472009 1.531750 1.570259 1.993404 1.398702 1.866366 1.530683 1.414788 1.423288 1.431207 1.377750 1.275919 1.403606 1.650002 1.208289 1.526734 1.350173 1.301192 1.308317 1.476432 1.358291 1.205142 1.346398 1.477482 1.657270 1.596064 1.592796 1.491688 1.417193 1.394050 2.306006 1.472226 2.290636 1.350759 1.788559 1.585312 1.671773 1.540431 1.982803 2.030347 2.234817 1.691851 1.602799 1.564328 1.643328 1.428956 1.602247 1.743553 1.887452 1.964803 2.724661 1.880858 1.582154 1.768459 1.360961 1.795403 1.475337 1.587702 1.236719 1.303608 1.366409 1.394637 1.226194 1.354980 1.731730 1.552044 1.389067 1.850967 1.678064 1.934475 1.607481 1.248166 1.612387 2.174971 1.428037 1.291666 1.596473 1.203735 1.250019 1.701187 1.541021 1.659508 1.610072 1.435607 1.457125 1.619417 1.647660 1.403203 1.545209 1.421866 1.744385 1.498823 1.653665 1.622674 1.528822 1.500049 1.724696 1.659622 1.871854 2.163092 1.673874 1.765712 1.832112 1.569726 1.784293 1.703603 1.928265 1.937632 1.646977 1.727156 1.556937 1.719007 1.781637 1.885015 1.906044 2.022972 2.011726 1.684219 1.827098 1.841656 2.247007 1.929627 2.084806 2.188459 1.966708 1.987785 1.936457 1.910235 1.792558 1.905265 2.138577 1.952088 2.260769 2.199565 2.146071 2.046993 1.792013 2.390551 2.390570 2.279649 2.335247 2.018195 2.127457 2.350944 2.839939 2.202545 2.334800 2.339815 2.715490 2.018996 2.676407 3.129878 2.474412 2.044415 2.072890 2.143054 2.133446 2.434267 2.283552 2.334017 2.318828 2.156251 2.281583 2.360763 2.386308 2.274248 2.246335 2.464986 2.395090 2.637172 2.496927 3.501123 2.564813 2.601336 2.679448 2.850203 2.811576 2.670995 2.816834 2.933679 2.753835 2.844012 2.886589 2.764974 2.880565 2.918202 2.931767 2.934676 2.943091 3.112326 2.991313 2.973600 2.723555 2.936751 2.698712 2.610752 2.697321 2.981988 3.123000 3.027279 3.001473 2.945146 2.975045 3.030703 2.942633 2.900281 3.317059 3.406782 3.449746 3.046707 2.987477 2.951319 4.901309 5.240735 5.275857 57.414564 57.406910 57.405794 57.412468 57.413443 57.406552 57.405273 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13255 0.85910 0.97739 0.87732 1.11133 1.26082 0.98932 0.28981 0.37345 0.30511 1.13278 0.85879 0.99305 0.93268 1.10095 1.13069 1.04718 0.30288 0.37481 0.31348 1.13279 0.85877 0.99463 0.93374 1.35013 0.97175 0.95554 0.44234 0.27043 0.25962 1.15967 0.83050 0.89125 0.67294 0.99466 0.96309 0.94784 0.17093 0.23013 0.16613 1.16046 0.82958 0.95502 0.77119 0.82390 0.94440 0.92908 0.21277 0.18113 0.18439 1.17431 0.81370 0.74780 0.50747 0.90771 0.91584 0.78556 -0.11514 -0.10532 0.21725 1.17432 0.81374 0.74682 0.49927 0.89744 0.92161 0.79007 -0.20317 -0.11658 0.22368 1.17432 0.81373 0.74941 0.48024 0.91224 0.89522 0.80244 -0.09077 -0.11822 0.11402 1.17436 0.81370 0.74650 0.53852 0.89796 0.87210 0.81625 -0.07422 0.02869 0.16037 1.17432 0.81374 0.74893 0.49704 0.88820 0.92291 0.80400 -0.14214 -0.05384 0.11145 1.17454 0.81365 0.78028 0.43125 0.85054 0.88512 0.75525 0.11828 0.28417 0.13907 1.17434 0.81377 0.75958 0.40858 0.80387 0.91898 0.85541 -0.09558 -0.07636 0.20869 1.17439 0.81392 0.75669 0.57080 0.95287 0.91528 0.74102 0.17515 0.06050 0.21705 1.17436 0.81396 0.75327 0.56066 0.90314 0.92536 0.78875 0.17253 0.05797 0.20528 1.17438 0.81378 0.75337 0.48256 0.93419 0.82262 0.83231 -0.14361 0.04699 0.10408 1.17439 0.81394 0.75540 0.57403 0.92476 0.91392 0.76860 0.17065 0.08968 0.21054 1.17438 0.81399 0.75546 0.57713 0.96210 0.90577 0.74665 0.14735 0.06071 0.22133 1.17439 0.81411 0.75449 0.54751 0.90963 0.95166 0.75327 -0.03795 0.14456 0.23281 1.17443 0.81409 0.75845 0.53847 0.89749 0.92419 0.77735 0.11769 0.03137 0.20504 1.17434 0.81381 0.75005 0.48322 0.86807 0.80747 0.92679 -0.08098 0.18877 -0.23757 1.17441 0.81411 0.75557 0.54745 0.88125 0.94704 0.77648 0.00782 0.14866 0.18554 1.17444 0.81391 0.76132 0.55279 0.91506 0.74467 0.93377 0.07070 0.20065 0.16416 1.17439 0.81397 0.75370 0.56918 0.90275 0.77565 0.92941 0.07808 0.19835 0.17273 1.17460 0.81350 0.78186 0.39147 0.78117 0.87738 0.86533 0.25708 0.18417 0.18084 1.17440 0.81413 0.75489 0.53191 0.89981 0.77534 0.93503 0.02860 0.22820 0.10249 1.17440 0.81413 0.75443 0.53468 0.90393 0.77469 0.92973 0.06696 0.20913 0.07581 1.17444 0.81413 0.75876 0.54188 0.92340 0.75863 0.91062 0.15357 0.22310 -0.02861 0.51453 0.20946 0.51734 0.22288 0.51058 0.19912 0.50849 0.21654 0.51314 0.23577 0.51460 0.24459 0.51449 0.24302 0.51230 0.21008 0.51383 0.23503 0.51499 0.24762 0.51504 0.24982 0.51511 0.24864 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 O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.176211 -0.187297 -0.169727 -0.027135 0.008088 0.150829 0.252795 0.267359 0.025775 0.235397 -0.232151 0.228715 -0.377652 -0.355277 0.179327 -0.395921 -0.364862 -0.244481 -0.238579 0.306023 -0.238334 -0.331450 -0.368215 -0.307400 -0.244791 -0.237900 -0.229917 0.276003 0.259781 0.290302 0.274966 0.251096 0.240814 0.242495 0.277626 0.251135 0.237386 0.235139 0.236251 0.00000 -1.20504265e+00 -3.85176792e-01 -5.89754473e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0629 -0.9790 -0.0015 3.2156 -155.0133 -140.7844 -160.2264 6.0925 4.8487 -14.1947 -3.0053 11.2237 -8.2184 6.0925 4.8487 -14.1947 -270.5039 -15.1983 2.8849 76.0518 -25.9215 23.2793 -28.1342 -5.3703 -18.9989 -9.1240 -9132.4975 -2880.7676 -865.6351 197.5614 175.8229 26.4652 -276.9542 168.9850 -197.5469 -2004.5325 -1606.5429 -803.9162 -154.8720 117.5071 28.0086 0 -1179.0844063 7.466E-9 3.448E-5 -2.2343318,8.344515,-6.1101832,4.5296071,3.6048752,-10.5533784 C01 [X(C22H12N2O3)] -1.2050426 -0.3851768 -0.0005898 @ 0.000094203 0.000075319 0.000102666 0.000032910 0.000010759 0.000025718 0.000026096 0.000010859 -0.000016702 -0.000090788 0.000002986 -0.000011046 0.000001950 -0.000035328 -0.000015641 0.000057996 -0.000004875 0.000006904 0.000010889 -0.000008890 0.000010575 -0.000013383 -0.000019882 -0.000002379 -0.000007073 0.000045286 -0.000007195 0.000086778 0.000014105 0.000028594 -0.000226337 -0.000077228 -0.000117435 -0.000010202 0.000026672 0.000001408 -0.000020319 -0.000011728 -0.000013816 -0.000019192 0.000013381 -0.000000226 -0.000040941 0.000044506 0.000003986 -0.000002754 0.000007655 -0.000000338 0.000012937 -0.000013776 -0.000034562 0.000003137 0.000002640 0.000018866 -0.000006263 -0.000001142 0.000002089 0.000020454 -0.000002765 0.000014478 0.000006919 -0.000003202 0.000001881 0.000030266 -0.000042891 0.000009301 0.000009593 -0.000008983 -0.000022704 0.000000955 -0.000006883 0.000010563 0.000014677 0.000011402 -0.000005292 -0.000004089 0.000002711 -0.000009672 0.000008989 0.000002955 0.000011211 -0.000010564 -0.000004783 0.000008257 -0.000002989 -0.000019092 0.000011668 0.000003854 -0.000002856 0.000003544 -0.000005115 0.000008629 0.000004706 -0.000001157 -0.000002172 -0.000011551 0.000005829 0.000006763 0.000000191 -0.000001170 0.000002524 0.000006073 0.000023502 -0.000012933 -0.000014659 0.000008175 0.000004348 0.000000591 0.000001820 -0.000006762 0.000001345 -0.000002059 -0.000000255 -0.000002504 0.000002466 -0.000007074 0.000001105 340.2469999999998 AuxInfo=1/0/N:27,25,26,19,21,18,22,23,14,16,13,17,24,20,8,10,7,15,12,6,9,11,5,4,1,2,3/E:(2,3)(7,8)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,25.1,26.1,27.1/rA:39O1O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHH/rB:;;s2s3;;;s6;s6;s7;s8;s1s9s10;s4s6;s7;s8;s9;s10;s12;s13s17;s14;s15;s16s19;s20;s20;s5s15;s22;s23;s25s26;s13;s14;s16;s17;s18;s19;s21;s22;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000282556 EM64L-G09RevD.01 31-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C22H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2469999999998 0 1 AuxInfo=1/0/N:27,25,26,19,21,18,22,23,14,16,13,17,24,20,8,10,7,15,12,6,9,11,5,4,1,2,3/E:(2,3)(7,8)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,25.1,26.1,27.1/rA:39O1O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHH/rB:;;s2s3;;;s6;s6;s7;s8;s1s9s10;s4s6;s7;s8;s9;s10;s12;s13s17;s14;s15;s16s19;s20;s20;s5s15;s22;s23;s25s26;s13;s14;s16;s17;s18;s19;s21;s22;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26789.inp" -scrdir="/scratch/" chk=000282556-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282556 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000241 0.000039 0.023424 0.007491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.001600e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2217.0432182919 294 696 294 91 91 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 39 39 39 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 0 340.2469999999998 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9.792913 8.950141 9.312018 3.452292 8.612833 3.925972 2.169706 4.884492 3.440962 1.095055 2.182951 7.120921 9.831890 7.117972 10.841827 9.449670 10.205598 9.055263 5.016283 2.492072 4.349158 0.000000 5.667345 12.435857 11.554160 11.427186 6.779647 8.893366 7.845107 8.722964 6.418439 7.584900 6.386639 10.213436 8.363391 9.823819 5.429325 7.768201 10.618415 9.762206 9.946723 3.940840 9.004139 3.443501 3.438420 6.103571 2.180232 2.182438 1.095599 7.799500 10.717398 7.083477 11.699817 10.281828 10.915127 9.353176 4.342105 4.340413 2.513832 2.516132 0.000000 C22H12N2O3 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 0 340.2469999999998 AuxInfo=1/0/N:27,25,26,19,21,18,22,23,14,16,13,17,24,20,8,10,7,15,12,6,9,11,5,4,1,2,3/E:(2,3)(7,8)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,25.1,26.1,27.1/rA:39O1O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHH/rB:;;s2s3;;;s6;s6;s7;s8;s1s9s10;s4s6;s7;s8;s9;s10;s12;s13s17;s14;s15;s16s19;s20;s20;s5s15;s22;s23;s25s26;s13;s14;s16;s17;s18;s19;s21;s22;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3474354 0.1325525 0.1060045 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= 91554 LenC2= 14750 LenP2D= 46792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.67D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 282 282 282 282 282 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1178.59225306011 -1178.62389226602 -0.031639205911 -1176.39629242307 2.227599842952 -1178.81614065130 -2.419848228232 -1178.92253869647 -0.106398045173 -1178.76334514766 0.159193548809 -1179.02524907386 -0.261903926196 -1179.07557428295 -0.050325209092 -1179.08259665080 -0.007022367850 -1179.08416386385 -0.001567213048 -1179.08433357995 -0.000169716097 -1179.08435252124 -0.000018941294 -1179.08437521464 -0.000022693400 -1179.08411323315 0.000261981496 -1179.08440571182 -0.000292478678 -1179.08440198587 0.000003725956 -1179.08437785238 0.000024133485 -1179.08441686537 -0.000039012986 -1179.08441819895 -0.000001333579 -1179.08441820934 -0.000000010396 -1179.08441821232 -0.000000002975 -1179.08441821269 -0.000000000369 -1179.08441821265 0.000000000038 -1179.08441821265 -0.000000000001 -1179.08441821 24 1.173363713619e+03 -7.179924186431e+03 2.610432836308e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281944 IEndB= 281944 NGot= 402653184 MDV= 402474611 LenX= 402474611 LenY= 402387734 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 1.68D+03 2.11D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 5.24D+02 5.97D+00. 117 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 2.19D+00 1.04D-01. 117 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 3.04D-03 4.91D-03. 105 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 6.50D-07 4.86D-05. 30 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 7.44D-11 5.44D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 1.21D-14 7.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 606 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 435.935 4.236 296.772 -10.243 -8.609 167.860 876.165 14.013 674.553 -44.932 -88.846 401.229 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8306.700S 2018-03-31T00:52:33.000+02:00 -18.81491 -18.81451 -18.77527 -14.22298 -14.03671 -10.01280 -9.98994 -9.98846 -9.97011 -9.96819 -9.96783 -9.96209 -9.95338 -9.94992 -9.94725 -9.94480 -9.94283 -9.94230 -9.93311 -9.93247 -9.93102 -9.93068 -9.92785 -9.92781 -9.92601 -9.92466 -9.92228 -1.12314 -0.97044 -0.96727 -0.86057 -0.84416 -0.80829 -0.80736 -0.78482 -0.75087 -0.74619 -0.71539 -0.70345 -0.69421 -0.68582 -0.65344 -0.65278 -0.59865 -0.59141 -0.57775 -0.56488 -0.55802 -0.54591 -0.51882 -0.50823 -0.49607 -0.48767 -0.48448 -0.46383 -0.46122 -0.45270 -0.44788 -0.43224 -0.43051 -0.42536 -0.41897 -0.41253 -0.40258 -0.40076 -0.39786 -0.39169 -0.38325 -0.37105 -0.36460 -0.35824 -0.35554 -0.34125 -0.33851 -0.33691 -0.33252 -0.32417 -0.32278 -0.31756 -0.31277 -0.29396 -0.28774 -0.28223 -0.26764 -0.26480 -0.25102 -0.24817 -0.24667 -0.23724 -0.23277 -0.21647 -0.14972 -0.14412 -0.09319 -0.08894 -0.06123 -0.05543 -0.05380 -0.04179 -0.02543 -0.01758 0.02854 0.04479 0.06016 0.07549 0.08098 0.08876 0.09301 0.09614 0.10492 0.11492 0.11719 0.11813 0.12206 0.12679 0.12937 0.13602 0.14222 0.15024 0.15148 0.16747 0.16988 0.17449 0.17895 0.19092 0.19979 0.20248 0.20560 0.20713 0.21275 0.21637 0.21652 0.22526 0.23648 0.24145 0.24702 0.24793 0.25837 0.26093 0.26540 0.27119 0.27539 0.28070 0.28480 0.29115 0.29846 0.30385 0.31321 0.31791 0.32432 0.32599 0.32863 0.33756 0.33863 0.34092 0.34591 0.34837 0.35273 0.35729 0.35784 0.36554 0.36673 0.36823 0.37217 0.37589 0.38047 0.38318 0.38867 0.39282 0.39796 0.40039 0.40504 0.41424 0.41675 0.42017 0.42623 0.43777 0.44549 0.45117 0.45790 0.46058 0.46722 0.47599 0.48039 0.48939 0.49426 0.50070 0.50817 0.51556 0.52408 0.53870 0.54535 0.55614 0.56433 0.56954 0.57970 0.58782 0.59147 0.59856 0.60013 0.60367 0.60469 0.61222 0.61719 0.62227 0.63778 0.64348 0.65205 0.66157 0.67783 0.68531 0.69134 0.69967 0.70249 0.72694 0.73933 0.75995 0.76471 0.78149 0.80093 0.80567 0.82309 0.82360 0.83294 0.84798 0.86452 0.87891 0.89553 0.91109 0.91518 0.92712 0.93585 0.93598 0.94606 0.96045 0.96952 0.97307 0.99009 1.00307 1.02278 1.02497 1.03717 1.06792 1.09418 1.10049 1.12021 1.12894 1.14042 1.15860 1.16546 1.18775 1.19387 1.20463 1.21917 1.23555 1.26309 1.27347 1.29237 1.34249 1.35030 1.35395 1.45389 1.46942 1.49012 1.62086 1.69165 1.71657 22.21414 22.38482 22.42668 22.47514 22.52251 22.53715 22.55534 22.56545 22.57090 22.59035 22.60382 22.60899 22.63982 22.65854 22.66375 22.67531 22.68733 22.71404 22.73928 22.75661 22.76432 22.77076 31.31419 31.47521 41.46166 41.52314 41.54318 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 O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.176191 -0.187302 -0.169736 -0.027091 0.008095 0.150615 0.252532 0.267492 0.025972 0.235402 -0.232344 0.228604 -0.377471 -0.355350 0.179378 -0.395936 -0.364710 -0.244400 -0.238553 0.306000 -0.238341 -0.331359 -0.368285 -0.307390 -0.244894 -0.237885 -0.229846 0.276023 0.259813 0.290271 0.274954 0.251074 0.240799 0.242487 0.277617 0.251167 0.237441 0.235131 0.236219 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.176191 -0.187302 -0.169736 -0.027091 0.008095 0.150615 0.252532 0.267492 0.025972 0.235402 -0.232344 0.228604 -0.101448 -0.095536 0.179378 -0.105665 -0.089756 0.006674 0.002246 0.306000 0.004146 -0.053742 -0.117118 -0.307390 -0.007453 -0.002754 0.006373 0.00000 1.20796972e+00 3.76909767e-01 5.09530613e-03 4.35935141e+02 4.23554514e+00 2.96772008e+02 -1.02434176e+01 -8.60947926e+00 1.67860115e+02 -6.2449 -0.0004 0.0003 0.0008 2.8738 5.1333 21.8949 36.7995 47.1472 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8533 36.7834 47.1426 56.8079 65.2573 86.1182 91.3250 107.0460 133.2616 160.5732 169.2874 173.4360 188.5884 217.2473 235.4438 296.2264 302.8272 325.7943 334.1297 352.4619 379.5572 402.3893 412.6699 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