Gaussian 09 GINC-KIMIK2029 CBGUSER 000262646 EM64L-G09RevD.01 7-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 362.23109999999974 0 1 AuxInfo=1/0/N:14,25,26,21,22,27,28,15,16,19,20,9,10,17,18,11,12,23,24,13,6,7,8,1,2,4,3,5/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(22,23)(25,26,27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1,28.1/rA:45O1O1O1O1O1NNNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s3s5;s6;s6;s9;s10;s1s11s12;s6;s11;s12;s15;s16;s17;s18;s17;s18;s7s19;s8s20;s21;s22;s23s25;s24s26;s9;s9;s10;s10;s14;s14;s14;s15;s16;s19;s20;s21;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7767.inp" -scrdir="/scratch/" chk=000262646.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 000262646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 28 13 7 8 7 8 9 10 14 23 24 11 29 30 12 31 32 13 15 13 16 33 34 35 17 36 18 37 19 21 20 22 23 38 24 39 25 40 26 41 27 28 27 42 28 43 44 45 1.2145 1.2194 1.2194 1.2202 1.2202 1.49 1.49 1.4916 1.4832 1.4832 1.5071 1.1137 1.1181 1.5071 1.1181 1.1137 1.5007 1.3406 1.5007 1.3406 1.0994 1.1031 1.1031 1.4725 1.1014 1.4725 1.1013 1.401 1.4065 1.401 1.4065 1.4014 1.096 1.4014 1.096 1.3974 1.0923 1.3974 1.0923 1.4018 1.4018 1.3971 1.0915 1.3971 1.0915 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 9 9 10 2 2 4 3 3 5 6 6 6 11 11 29 6 6 6 12 12 31 9 9 13 10 10 13 1 1 11 6 6 6 33 33 34 11 11 17 12 12 18 15 15 19 16 16 20 17 17 23 18 18 24 17 17 25 18 18 26 7 7 19 8 8 20 21 21 27 22 22 28 23 23 25 24 24 26 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 10 14 14 4 23 23 5 24 24 11 29 30 29 30 30 12 31 32 31 32 32 13 15 15 13 16 16 11 12 12 33 34 35 34 35 35 17 36 36 18 37 37 19 21 21 20 22 22 23 38 38 24 39 39 25 40 40 26 41 41 19 27 27 20 28 28 27 42 42 28 43 43 25 44 44 26 45 45 110.4984 111.8703 111.871 124.968 117.5705 117.4614 124.968 117.5703 117.4615 114.7291 108.4193 107.478 111.5646 108.8204 105.3378 114.7315 107.4771 108.4191 108.8206 111.5618 105.339 116.295 125.0496 118.6424 116.2994 125.0448 118.6429 121.5547 121.5547 116.8769 114.9594 109.0867 109.0854 108.4124 108.4136 106.5566 125.4013 120.3279 114.2699 125.3979 120.3313 114.2699 120.3663 119.755 119.861 120.3651 119.755 119.8623 118.976 120.9691 120.0545 118.9752 120.9697 120.0547 120.3495 119.6877 119.9626 120.3489 119.6875 119.9634 119.0498 119.3623 121.5878 119.0499 119.3623 121.5877 120.3738 119.9226 119.7034 120.3737 119.9231 119.703 118.851 120.0023 121.1467 118.8513 120.0025 121.1462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 10 10 10 14 14 14 9 9 9 14 14 14 9 9 9 10 10 10 2 2 4 4 3 3 5 5 6 6 29 29 30 30 6 6 31 31 32 32 9 9 15 15 9 9 13 13 10 10 16 16 10 10 13 13 11 11 36 36 12 12 37 37 15 15 21 21 15 15 19 19 16 16 22 22 16 16 20 20 17 17 38 38 18 18 39 39 17 17 40 40 18 18 41 41 7 7 19 19 8 8 20 20 21 21 42 42 22 22 43 43 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 23 23 23 23 24 24 24 24 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 11 29 30 11 29 30 12 31 32 12 31 32 33 34 35 33 34 35 19 27 19 27 20 28 20 28 13 15 13 15 13 15 13 16 13 16 13 16 1 12 1 12 17 36 17 36 1 11 1 11 18 37 18 37 19 21 19 21 20 22 20 22 23 38 23 38 25 40 25 40 24 39 24 39 26 41 26 41 7 27 7 27 8 28 8 28 27 42 27 42 28 43 28 43 25 44 25 44 26 45 26 45 23 44 23 44 24 45 24 45 -53.5541 -178.9971 67.6029 71.7984 -53.6445 -167.0446 53.5431 -67.6151 178.9839 -71.809 167.0328 53.6318 -62.2882 175.7257 59.6984 62.3038 -59.6823 -175.7097 177.714 -2.3514 -2.4076 177.527 -177.7183 2.347 2.4029 -177.5317 41.6404 -139.6909 165.4251 -15.9061 -78.7781 99.8907 -41.6196 139.7113 78.7995 -99.8696 -165.4036 15.9273 153.1425 -28.1862 -25.6158 153.0556 2.7843 -176.8435 -178.5756 1.7966 -153.1522 28.1764 25.6062 -153.0651 -2.7759 176.8527 178.5837 -1.7878 67.4234 -114.1093 -112.929 65.5383 -67.4746 114.0565 112.8771 -65.5918 178.6634 -1.1081 0.1976 -179.5738 -178.8288 1.3512 -0.3537 179.8263 -178.6629 1.1098 -0.1957 179.5771 178.8283 -1.3509 0.3516 -179.8276 179.9134 -0.0197 -0.313 179.7539 -179.9141 0.019 0.311 -179.7558 0.3297 -179.8045 -179.8508 0.015 -0.3289 179.8049 179.8507 -0.0155 -179.9385 0.1314 -0.0056 -179.9357 179.9379 -0.1316 0.005 179.9354 -0.149 179.7802 179.9849 -0.0859 0.1496 -179.7801 -179.9839 0.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 245 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 106669 LenC2= 15911 LenP2D= 49162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.86D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00398 0.00480 0.00591 0.00591 0.00790 0.00818 0.01224 0.01352 0.01387 0.01636 0.01640 0.01732 0.01820 0.01880 0.02025 0.02039 0.02044 0.02065 0.02066 0.02071 0.02071 0.02092 0.02096 0.02108 0.02111 0.02125 0.02125 0.02169 0.02236 0.02445 0.02651 0.03108 0.03890 0.03990 0.04790 0.06698 0.06739 0.07061 0.07484 0.09499 0.09603 0.09688 0.10282 0.10339 0.10986 0.15399 0.15586 0.15803 0.15967 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16025 0.16029 0.16093 0.16451 0.20078 0.20572 0.21997 0.22047 0.22827 0.23112 0.23229 0.23506 0.23622 0.23756 0.24475 0.24948 0.24975 0.24999 0.25000 0.25001 0.25019 0.25504 0.26761 0.29365 0.29921 0.30712 0.31536 0.31759 0.31769 0.31977 0.32305 0.32451 0.32527 0.33053 0.33336 0.33368 0.33518 0.33592 0.33672 0.33893 0.33915 0.34193 0.34194 0.34223 0.34249 0.34546 0.34555 0.34643 0.34647 0.34887 0.35877 0.38968 0.39479 0.41308 0.41395 0.42239 0.42376 0.44967 0.45079 0.45544 0.45613 0.45793 0.45816 0.45956 0.46985 0.58414 0.58895 0.72349 0.95290 0.95458 0.95656 0.97090 RFO step: Lambda=-3.75790754D-08. 1 2 0.00119217 0.00000057 0.00000020 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.40917 2.43771 2.43770 2.44026 2.44027 2.79574 2.79580 2.79670 2.81252 2.81252 2.89893 2.07781 2.09853 2.89877 2.09852 2.07778 2.85948 2.59415 2.85935 2.59414 2.10800 2.08718 2.08718 2.78941 2.08233 2.78947 2.08232 2.68443 2.69757 2.68445 2.69756 2.66017 2.06333 2.66017 2.06333 2.66581 2.07124 2.66583 2.07124 2.66766 2.66765 2.66536 2.06818 2.66536 2.06818 2.06503 2.06503 1.91901 2.00335 2.00321 2.16552 2.05796 2.05970 2.16551 2.05797 2.05970 1.98081 1.90423 1.87131 1.96189 1.88335 1.85567 1.98044 1.87131 1.90438 1.88355 1.96189 1.85573 2.03987 2.22030 2.02198 2.03963 2.22041 2.02212 2.11197 2.11193 2.05827 2.00237 1.90240 1.90246 1.88771 1.88768 1.87743 2.27883 1.99620 2.00779 2.27875 1.99627 2.00780 2.15901 2.06423 2.05835 2.15900 2.06426 2.05833 2.08539 2.12938 2.06711 2.08541 2.12941 2.06707 2.12131 2.07342 2.08842 2.12131 2.07342 2.08842 2.06605 2.07361 2.14350 2.06604 2.07361 2.14350 2.10218 2.09129 2.08967 2.10220 2.09128 2.08967 2.05497 2.09158 2.13655 2.05495 2.09158 2.13656 -1.02968 3.05111 1.04829 1.26015 -0.94224 -2.94506 1.03081 -1.04719 -3.05015 -1.25910 2.94609 0.94313 -1.12428 3.03958 0.99504 1.12427 -0.99506 -3.03959 3.14046 0.00719 -0.00353 -3.13680 -3.14037 -0.00715 0.00356 3.13678 0.65474 -2.53799 2.82627 -0.36647 -1.41632 1.67413 -0.65697 2.53545 1.41400 -1.67677 -2.82839 0.36403 2.91529 -0.27407 -0.18105 2.91278 0.09410 -3.01657 -3.09818 0.07433 -2.91418 0.27518 0.18244 -2.91139 -0.09402 3.01665 3.09796 -0.07456 0.64716 -2.55653 -2.52552 0.55398 -0.64783 2.55593 2.52486 -0.55457 3.10905 0.02306 0.02936 -3.05663 -3.12386 0.02718 -0.04074 3.11031 -3.10915 -0.02319 -0.02952 3.05644 3.12394 -0.02717 0.04088 -3.11023 -3.13401 -0.00109 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0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00015 0.00019 0.00017 0.00011 0.00014 0.00013 -0.00002 -0.00004 -0.00007 0.00001 0.00000 -0.00003 -0.00001 0.00003 -0.00005 0.00001 0.00005 -0.00002 0.00001 0.00004 -0.00006 -0.00004 -0.00001 -0.00004 0.00002 0.00000 -0.00053 -0.00078 -0.00057 -0.00082 -0.00060 -0.00084 0.00028 0.00044 0.00033 0.00049 0.00032 0.00048 0.00077 0.00073 0.00099 0.00095 0.00013 0.00007 -0.00011 -0.00017 -0.00064 -0.00061 -0.00079 -0.00075 -0.00007 0.00001 0.00008 0.00017 0.00004 0.00010 0.00010 0.00016 0.00011 0.00003 0.00003 -0.00005 0.00002 -0.00002 -0.00004 -0.00008 0.00000 -0.00001 0.00006 0.00005 -0.00004 0.00002 0.00004 0.00010 0.00001 0.00003 -0.00007 -0.00005 0.00002 -0.00001 0.00005 0.00003 -0.00001 0.00001 -0.00007 -0.00005 -0.00003 -0.00002 -0.00002 -0.00001 0.00004 0.00003 0.00003 0.00001 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00004 -0.00004 0.00001 -0.00001 0.00004 -0.00002 0.00003 0.00001 -0.00004 0.00002 -0.00003 0.00000 -0.00004 -0.00004 -0.00003 -0.00003 -0.00015 -0.00014 -0.00012 -0.00007 -0.00007 0.00006 0.00000 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00000 0.00005 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00008 -0.00004 -0.00005 0.00004 -0.00003 -0.00001 0.00005 -0.00004 -0.00001 0.00010 -0.00004 0.00007 0.00000 -0.00009 -0.00005 0.00006 0.00008 -0.00001 -0.00007 -0.00003 -0.00003 0.00003 -0.00001 -0.00004 0.00002 -0.00006 0.00002 -0.00003 -0.00001 0.00005 0.00001 0.00004 0.00005 -0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00009 0.00004 0.00005 -0.00001 0.00001 0.00000 -0.00005 0.00005 0.00002 0.00003 -0.00006 0.00003 0.00003 -0.00007 0.00005 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00005 0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00019 0.00015 0.00019 0.00017 0.00013 0.00017 -0.00009 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 -0.00002 0.00001 -0.00004 0.00002 0.00005 0.00000 0.00007 0.00008 0.00006 0.00008 -0.00013 -0.00013 -0.00007 -0.00008 -0.00052 -0.00098 -0.00050 -0.00096 -0.00062 -0.00108 0.00032 0.00058 0.00041 0.00067 0.00031 0.00057 0.00058 0.00072 0.00098 0.00113 0.00039 0.00030 -0.00006 -0.00015 -0.00047 -0.00062 -0.00071 -0.00085 -0.00024 -0.00003 0.00002 0.00023 0.00022 0.00029 0.00031 0.00038 0.00031 0.00010 0.00009 -0.00011 0.00009 0.00006 0.00001 -0.00001 -0.00003 -0.00007 0.00003 -0.00001 -0.00015 -0.00005 0.00005 0.00015 0.00008 0.00014 -0.00011 -0.00005 -0.00003 -0.00004 -0.00001 -0.00002 0.00003 0.00004 -0.00006 -0.00006 -0.00005 -0.00003 -0.00001 0.00001 0.00009 0.00006 0.00002 -0.00001 0.00001 -0.00006 0.00003 -0.00004 -0.00006 0.00005 -0.00006 0.00004 0.00002 0.00009 0.00000 0.00007 0.00000 -0.00011 0.00003 -0.00008 2.40917 2.43767 2.43767 2.44023 2.44024 2.79560 2.79566 2.79657 2.81245 2.81245 2.89899 2.07781 2.09856 2.89880 2.09854 2.07780 2.85950 2.59416 2.85938 2.59414 2.10804 2.08719 2.08718 2.78944 2.08232 2.78947 2.08231 2.68444 2.69757 2.68445 2.69755 2.66017 2.06333 2.66017 2.06334 2.66582 2.07124 2.66584 2.07124 2.66767 2.66767 2.66534 2.06819 2.66534 2.06819 2.06504 2.06503 1.91910 2.00332 2.00317 2.16556 2.05793 2.05969 2.16556 2.05793 2.05969 1.98092 1.90419 1.87139 1.96189 1.88326 1.85561 1.98050 1.87139 1.90437 1.88348 1.96186 1.85570 2.03990 2.22030 2.02194 2.03966 2.22036 2.02214 2.11194 2.11193 2.05832 2.00238 1.90244 1.90251 1.88766 1.88763 1.87743 2.27884 1.99619 2.00779 2.27866 1.99632 2.00785 2.15900 2.06424 2.05835 2.15894 2.06431 2.05834 2.08543 2.12932 2.06714 2.08543 2.12934 2.06712 2.12129 2.07343 2.08843 2.12128 2.07344 2.08843 2.06609 2.07362 2.14344 2.06609 2.07362 2.14344 2.10219 2.09131 2.08965 2.10220 2.09130 2.08965 2.05500 2.09158 2.13651 2.05499 2.09158 2.13652 -1.02949 3.05126 1.04849 1.26032 -0.94211 -2.94489 1.03072 -1.04728 -3.05024 -1.25918 2.94601 0.94305 -1.12431 3.03958 0.99500 1.12429 -0.99501 -3.03959 3.14053 0.00727 -0.00347 -3.13673 -3.14050 -0.00728 0.00349 3.13670 0.65422 -2.53898 2.82577 -0.36743 -1.41694 1.67305 -0.65665 2.53603 1.41441 -1.67610 -2.82808 0.36460 2.91587 -0.27335 -0.18007 2.91390 0.09449 -3.01627 -3.09824 0.07418 -2.91465 0.27456 0.18173 -2.91224 -0.09425 3.01662 3.09798 -0.07433 0.64738 -2.55624 -2.52521 0.55435 -0.64752 2.55603 2.52495 -0.55468 3.10913 0.02312 0.02937 -3.05664 -3.12389 0.02711 -0.04070 3.11030 -3.10930 -0.02324 -0.02947 3.05659 3.12401 -0.02703 0.04076 -3.11028 -3.13404 -0.00113 -0.04605 3.08686 3.13406 0.00120 0.04602 -3.08684 0.02325 -3.12787 -3.12783 0.00423 -0.02323 3.12788 3.12789 -0.00419 3.11599 -0.01151 -0.01688 3.13881 -3.11593 0.01155 0.01690 -3.13881 0.00578 3.13289 -3.12629 0.00082 -0.00584 -3.13293 3.12625 -0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.004747 0.001192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.012360e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 28 13 7 8 7 8 9 10 14 23 24 11 29 30 12 31 32 13 15 13 16 33 34 35 17 36 18 37 19 21 20 22 23 38 24 39 25 40 26 41 27 28 27 42 28 43 44 45 1.2749 1.29 1.29 1.2913 1.2913 1.4794 1.4795 1.4799 1.4883 1.4883 1.534 1.0995 1.1105 1.534 1.1105 1.0995 1.5132 1.3728 1.5131 1.3728 1.1155 1.1045 1.1045 1.4761 1.1019 1.4761 1.1019 1.4205 1.4275 1.4206 1.4275 1.4077 1.0919 1.4077 1.0919 1.4107 1.0961 1.4107 1.0961 1.4117 1.4117 1.4104 1.0944 1.4104 1.0944 1.0928 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 9 9 10 2 2 4 3 3 5 6 6 6 11 11 29 6 6 6 12 12 31 9 9 13 10 10 13 1 1 11 6 6 6 33 33 34 11 11 17 12 12 18 15 15 19 16 16 20 17 17 23 18 18 24 17 17 25 18 18 26 7 7 19 8 8 20 21 21 27 22 22 28 23 23 25 24 24 26 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 10 14 14 4 23 23 5 24 24 11 29 30 29 30 30 12 31 32 31 32 32 13 15 15 13 16 16 11 12 12 33 34 35 34 35 35 17 36 36 18 37 37 19 21 21 20 22 22 23 38 38 24 39 39 25 40 40 26 41 41 19 27 27 20 28 28 27 42 42 28 43 43 25 44 44 26 45 45 109.9513 114.7837 114.7756 124.0753 117.9126 118.012 124.0748 117.9129 118.0121 113.4922 109.1046 107.2184 112.4081 107.9082 106.3219 113.4708 107.2183 109.113 107.9194 112.408 106.3256 116.8758 127.2141 115.851 116.8624 127.2202 115.859 121.007 121.0049 117.9303 114.7275 108.9993 109.0028 108.1579 108.156 107.5687 130.5674 114.3738 115.0379 130.5627 114.3781 115.0383 123.7022 118.2715 117.9347 123.7014 118.2734 117.9334 119.4841 122.0048 118.4367 119.4851 122.0061 118.4344 121.5418 118.7981 119.6579 121.5419 118.7983 119.6577 118.3757 118.809 122.8135 118.3755 118.8092 122.8135 120.4463 119.822 119.7295 120.4472 119.8216 119.729 117.7409 119.8388 122.4151 117.74 119.8389 122.4159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 10 10 10 14 14 14 9 9 9 14 14 14 9 9 9 10 10 10 2 2 4 4 3 3 5 5 6 6 29 29 30 30 6 6 31 31 32 32 9 9 15 15 9 9 13 13 10 10 16 16 10 10 13 13 11 11 36 36 12 12 37 37 15 15 21 21 15 15 19 19 16 16 22 22 16 16 20 20 17 17 38 38 18 18 39 39 17 17 40 40 18 18 41 41 7 7 19 19 8 8 20 20 21 21 42 42 22 22 43 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 23 23 23 23 24 24 24 24 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 11 29 30 11 29 30 12 31 32 12 31 32 33 34 35 33 34 35 19 27 19 27 20 28 20 28 13 15 13 15 13 15 13 16 13 16 13 16 1 12 1 12 17 36 17 36 1 11 1 11 18 37 18 37 19 21 19 21 20 22 20 22 23 38 23 38 25 40 25 40 24 39 24 39 26 41 26 41 7 27 7 27 8 28 8 28 27 42 27 42 28 43 28 43 25 44 25 44 26 45 26 45 23 44 23 44 24 45 24 -58.9964 174.816 60.0628 72.2012 -53.9864 -168.7395 59.061 -59.9993 -174.761 -72.1409 168.7988 54.0371 -64.4167 174.1549 57.0117 64.4157 -57.0127 -174.1559 179.9352 0.4117 -0.202 -179.7256 -179.9302 -0.4099 0.2039 179.7242 37.5139 -145.4162 161.9331 -20.997 -81.1492 95.9207 -37.6414 145.2707 81.016 -96.0718 -162.0548 20.8574 167.0338 -15.7029 -10.3735 166.8898 5.3915 -172.8369 -177.5127 4.2588 -166.9702 15.7664 10.453 -166.8104 -5.3867 172.8411 177.5003 -4.2719 37.0795 -146.4784 -144.7015 31.7406 -37.1178 146.4438 144.6638 -31.7746 178.1352 1.3211 1.682 -175.1321 -178.984 1.5575 -2.3341 178.2074 -178.1412 -1.3287 -1.6916 175.1209 178.9884 -1.5567 2.342 -178.2031 -179.5656 -0.0624 -2.6379 176.8653 179.5666 0.0668 2.6403 -176.8595 1.3351 -179.2121 -179.2109 0.2419 -1.3357 179.2107 179.214 -0.2397 178.5327 -0.6559 -0.9685 179.8429 -178.5263 0.659 0.9715 -179.8432 0.3299 179.4961 -179.1235 0.0428 -0.3348 -179.4977 179.1194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.23109999999974 AuxInfo=1/0/N:14,25,26,21,22,27,28,15,16,19,20,9,10,17,18,11,12,23,24,13,6,7,8,1,2,4,3,5/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(22,23)(25,26,27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1,28.1/rA:45O1O1O1O1O1NNNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s3s5;s6;s6;s9;s10;s1s11s12;s6;s11;s12;s15;s16;s17;s18;s17;s18;s7s19;s8s20;s21;s22;s23s25;s24s26;s9;s9;s10;s10;s14;s14;s14;s15;s16;s19;s20;s21;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.800600 0.000000 8.800600 12.963048 0.000000 7.556046 2.163641 10.864730 0.000000 7.556082 10.865156 2.163641 8.745292 0.000000 4.166307 7.205873 7.206792 5.659685 5.661424 0.000000 7.678096 1.219390 11.843478 1.220215 9.752901 6.091515 0.000000 7.678105 11.843562 1.219391 9.752565 1.220213 6.092647 10.705974 0.000000 3.640529 6.484378 8.590492 5.253525 7.002048 1.489991 5.405413 7.445971 0.000000 3.640608 8.589695 6.484822 7.000515 5.254630 1.489995 7.444997 5.406053 2.448473 0.000000 2.373740 6.717809 8.847930 5.500174 7.254355 2.523915 5.596223 7.661775 1.507089 2.921147 0.000000 2.373737 8.847479 6.718064 7.253532 5.500703 2.523957 7.661234 5.596561 2.921098 1.507095 2.557362 0.000000 1.214528 8.123449 8.123662 6.759815 6.760232 2.955197 6.970238 6.970505 2.554816 2.554878 1.500663 1.500660 0.000000 4.756081 6.691330 6.692592 4.851246 4.853197 1.491573 5.538061 5.539491 2.469940 2.469954 3.125302 3.125470 3.590249 0.000000 2.825162 6.043960 9.905231 5.073993 8.203308 3.703141 4.979476 8.698108 2.527708 4.245088 1.340646 3.734439 2.445007 4.017967 0.000000 2.825136 9.904954 6.043957 8.202817 5.073993 3.703235 8.697787 4.979474 4.245080 2.527658 3.734475 1.340646 2.445010 4.018317 4.750536 0.000000 4.287866 4.728257 10.869801 4.130007 9.038110 4.339870 3.768714 9.660255 3.059905 5.239844 2.500533 5.015019 3.849815 4.510521 1.472474 6.105152 0.000000 4.287847 10.869423 4.728247 9.037444 4.130008 4.339945 9.659822 3.768708 5.239812 3.059736 5.015045 2.500506 3.849809 4.510990 6.105154 1.472487 7.389628 0.000000 5.229721 3.571843 10.647157 2.730538 8.679264 4.388140 2.486456 9.448297 3.406022 5.531821 3.222862 5.498426 4.599590 4.160445 2.493299 6.563754 1.400959 7.701276 0.000000 5.229713 10.647050 3.571850 8.678815 2.730546 4.388935 9.448124 2.486463 5.532446 3.406483 5.498796 3.223137 4.599779 4.161539 6.563950 2.493290 7.701528 1.400953 7.760731 0.000000 5.036347 4.947870 12.184570 4.945497 10.397347 5.436394 4.263397 10.980562 4.018894 6.290375 3.530044 6.076153 4.796532 5.798504 2.490443 7.185830 1.406548 8.523626 2.429669 8.951467 0.000000 5.036283 12.183863 4.947872 10.396371 4.945509 5.435834 10.979811 4.263405 6.289713 4.018116 6.075825 3.529701 4.796299 5.798548 7.185623 2.490452 8.523367 1.406546 8.950938 2.429679 9.563624 0.000000 6.569090 2.315383 11.790476 2.314742 9.773928 5.510234 1.483205 10.610552 4.533653 6.767290 4.543113 6.856067 5.964106 5.251826 3.769322 7.948936 2.414310 9.056250 1.401416 9.054252 2.780193 10.311511 0.000000 6.569076 11.790273 2.315383 9.773344 2.314744 5.510856 10.610277 1.483207 6.767772 4.533908 6.856357 4.543288 5.964241 5.252822 7.949097 3.769317 9.056463 2.414299 9.054184 1.401421 10.312029 2.780199 10.310225 0.000000 6.420695 4.134242 13.184373 4.723345 11.316110 6.372823 3.766964 11.984864 5.011196 7.396987 4.769400 7.325771 6.119318 6.618511 3.775699 8.467135 2.432587 9.760215 2.810192 10.086197 1.397432 10.843355 2.409771 11.422157 0.000000 6.420633 13.183620 4.134240 11.315049 4.723353 6.372338 11.984065 3.766970 7.396401 5.010493 7.325491 4.769125 6.119122 6.618650 8.466954 3.775703 9.759982 2.432576 10.085663 2.810200 10.843408 1.397430 11.421632 2.409776 12.090199 0.000000 7.093010 2.738978 13.014854 3.574756 11.045206 6.416391 2.490787 11.828064 5.238899 7.617146 5.194023 7.675480 6.626293 6.397301 4.286753 8.814720 2.814562 10.010035 2.446870 10.144141 2.424660 11.193866 1.401831 11.433225 1.397076 12.366339 0.000000 7.092968 13.014329 2.738972 11.044318 3.574756 6.416414 11.827478 2.490787 7.617063 5.238635 7.675471 5.193962 6.626256 6.397835 8.814701 4.286749 10.010013 2.814545 10.143811 2.446872 11.194156 2.424660 11.432933 1.401829 12.366605 1.397079 12.487620 0.000000 4.521470 5.453166 9.197760 4.337248 7.472200 2.123480 4.418755 8.052184 1.113740 3.405937 2.178442 3.945437 3.498999 2.654546 2.703218 5.235303 2.661343 6.192751 2.681853 6.327411 3.598398 7.308067 3.621780 7.533146 4.345033 8.368330 4.366657 8.479694 0.000000 3.908897 7.103848 9.130207 6.105097 7.712200 2.114449 6.116304 8.036234 1.118089 2.731669 2.146777 3.331084 2.964761 3.406155 3.111444 4.661741 3.595267 5.627666 4.158728 6.081812 4.227451 6.490171 5.147102 7.256211 5.206097 7.600189 5.617164 7.951580 1.774628 0.000000 3.909181 9.129585 7.104001 7.710694 6.106087 2.114436 8.035399 6.116708 2.731762 1.118084 3.331372 2.146780 2.965007 3.406133 4.662068 3.111260 5.628055 3.594779 6.081415 4.158928 6.491363 4.226107 7.255981 5.147030 7.601299 5.204783 7.952050 5.616418 3.726196 2.537154 0.000000 4.521484 9.196649 5.453580 7.470274 4.338297 2.123483 8.050892 4.419367 3.405937 1.113745 3.945385 2.178415 3.498984 2.654462 5.235156 2.703128 6.192606 2.661155 6.326557 2.682283 7.308581 3.597701 7.532422 3.622024 8.368770 4.344396 8.479585 4.366412 4.231203 3.726199 1.774643 0.000000 4.254897 6.699647 6.700999 4.783955 4.785594 2.194865 5.496949 5.498378 2.815388 2.815521 2.908278 2.908610 3.214893 1.099406 3.624683 3.625321 4.266250 4.267106 3.951668 3.952936 5.637549 5.638172 5.162001 5.163226 6.536685 6.537417 6.348659 6.349635 3.072050 3.864020 3.864135 3.072091 0.000000 5.487176 7.484614 5.754364 5.559988 3.932974 2.125515 6.366221 4.648932 3.416004 2.709022 4.119332 3.528065 4.339826 1.103145 5.081725 4.174391 5.612447 4.293646 5.206789 3.660011 6.898665 5.538811 6.234715 4.544154 7.695537 6.151527 7.417340 5.739311 3.649961 4.214535 3.643447 2.416305 1.786550 0.000000 5.487313 5.753074 7.485996 3.930851 5.562161 2.125500 4.647448 6.367774 2.709116 3.415996 3.528062 4.119551 4.339956 1.103146 4.174241 5.082134 4.293335 5.612927 3.659009 5.207910 5.538881 6.898670 4.543196 6.235747 6.151480 7.695618 5.738847 7.417857 2.416515 3.643581 4.214469 3.649823 1.786564 1.768451 0.000000 2.544422 6.668082 10.252243 5.753923 8.603460 4.582069 5.639270 9.049134 3.521127 4.883968 2.121669 4.057785 2.641872 4.825450 1.101362 4.841255 2.171256 6.267852 3.217075 6.830560 2.892257 7.287543 4.419238 8.231907 4.198393 8.613361 4.830643 9.041967 3.797732 4.042186 5.311350 5.849496 4.247708 5.837915 5.080331 0.000000 2.544460 10.252200 6.667773 8.603381 5.753389 4.582171 9.049091 5.638889 4.884000 3.521110 4.057876 2.121694 2.641934 4.825761 4.841320 1.101349 6.267898 2.171257 6.830566 3.216742 7.287643 2.892621 8.231912 4.418999 8.613451 4.198639 9.042017 4.830635 5.849697 5.311062 4.042118 3.797624 4.248273 5.080408 5.838341 4.678437 0.000000 5.138168 3.901822 9.707578 2.420447 7.691909 3.913450 2.693096 8.515201 3.273153 5.063105 3.156035 5.054388 4.386606 3.365556 2.729493 6.033587 2.178087 7.055728 1.095986 6.964476 3.430327 8.369889 2.168782 8.218606 3.906070 9.431048 3.434891 9.376019 2.641668 4.227909 5.773852 5.723902 3.064753 4.352378 2.857735 3.448648 6.356731 0.000000 5.138188 9.707814 3.901834 7.691817 2.420459 3.914983 8.515373 2.693105 5.064377 3.274220 5.055102 3.156580 4.386985 3.367325 6.033983 2.729479 7.056235 2.178084 6.964778 1.095982 8.370645 3.430332 8.218995 2.168785 9.431839 3.906074 9.376650 3.434890 5.725456 5.774988 4.228788 2.642658 3.066423 2.859472 4.354182 6.356773 3.448106 6.095411 0.000000 4.753700 6.018763 12.505704 6.015845 10.828828 5.784959 5.355716 11.310572 4.318759 6.430330 3.670727 6.097565 4.721667 6.342129 2.698625 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3.443013 5.802980 5.500626 3.712521 2.067773 3.598759 2.967038 4.612877 6.792558 3.803049 7.003733 0.000000 4.599861 6.082697 13.016942 6.076282 11.361828 6.314282 5.366545 11.757748 4.958858 6.837289 3.947463 6.268933 4.795895 6.764733 2.676436 7.184163 2.178645 8.654644 3.431732 9.441076 1.096055 9.494021 3.878557 10.837333 2.172913 10.892349 3.437841 11.526617 4.896161 5.144053 6.926197 7.898420 6.411010 7.850920 6.733464 2.481960 6.894120 4.359827 9.114327 0.000000 4.600242 13.017208 6.082709 11.362160 6.076278 6.313481 11.758025 5.366545 6.837957 4.958511 6.269239 3.947327 4.796121 6.761745 7.184340 2.676490 8.654812 2.178640 9.441297 3.431725 9.494106 1.096055 10.837551 3.878557 10.892445 2.172918 11.526772 3.437850 7.898509 6.929313 5.145343 4.894727 6.407266 6.729466 7.848105 6.894088 2.482323 9.114548 4.359830 9.147247 0.000000 7.013158 4.849241 15.031649 5.774709 13.199570 7.928167 4.664327 13.749229 6.536258 8.751929 5.909363 8.436447 7.038022 8.239402 4.665634 9.471433 3.462801 10.918987 3.926226 11.560924 2.173344 11.859982 3.413555 12.968289 1.094436 13.241036 2.172133 13.774328 6.083745 6.716893 8.832133 9.784273 8.005071 9.341203 7.895815 4.776802 9.276208 5.015643 11.093977 2.497314 11.581349 0.000000 7.013543 15.031855 4.849248 13.199833 5.774698 7.926920 13.749440 4.664318 8.752168 6.535924 8.436530 5.909221 7.038157 8.235521 9.471530 4.665682 10.919075 3.462798 11.561063 3.926203 11.860004 2.173346 12.968435 3.413539 13.241071 1.094436 13.774419 2.172125 9.783773 8.834884 6.718757 6.082218 8.000476 7.890710 9.337242 9.276232 4.777044 11.094116 5.015613 11.581296 2.497311 13.981307 0.000000 8.165450 2.432857 15.095550 3.978231 13.049671 7.835258 2.696254 13.808960 6.607772 8.989522 6.451048 9.020459 7.839300 7.901290 5.439114 10.201782 3.964588 11.545255 3.453959 11.898424 3.453063 12.687339 2.173022 13.279336 2.199073 13.991246 1.092766 14.284599 5.795979 6.929479 9.170229 9.899022 7.842403 8.933703 7.244834 5.953283 10.235584 4.322325 11.226997 4.359177 12.618513 2.539116 14.858483 0.000000 8.165795 15.095668 2.432874 13.049843 3.978238 7.833557 13.809073 2.696259 8.988974 6.607678 9.020173 6.450989 7.839313 7.896745 10.201751 5.439169 11.545211 3.964609 11.898441 3.453955 12.687245 3.453079 13.279370 2.173020 13.991174 2.199076 14.284581 1.092764 9.897448 9.171918 6.931883 5.795066 7.837319 7.239090 8.928680 10.235700 5.953386 11.227028 4.322297 12.618350 4.359187 14.858380 2.539116 15.329459 0.000000 0.4098874 0.0617223 0.0546844 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 297 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 106669 LenC2= 15455 LenP2D= 47771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.26D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 285 288 288 290 290 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1310.16649074693 -1310.15902235610 0.007468390825 -1303.66132318924 6.497699166862 -1310.16886376491 -6.507540575674 -1306.82834258641 3.340521178503 -1310.71669209150 -3.888349505084 -1310.73533966885 -0.018647577350 -1310.78473527676 -0.049395607918 -1310.80145406373 -0.016718786962 -1310.80438603684 -0.002931973117 -1310.80448863531 -0.000102598468 -1310.80452240775 -0.000033772439 -1310.80453038677 -0.000007979024 -1310.80464438237 -0.000113995594 -1310.80462196536 0.000022417008 -1310.80466000548 -0.000038040121 -1310.80465979524 0.000000210243 -1310.80466367283 -0.000003877590 -1310.80466493348 -0.000001260650 -1310.80466498704 -0.000000053561 -1310.80466498892 -0.000000001886 -1310.80466498931 -0.000000000385 -1310.80466498955 -0.000000000241 -1310.80466498954 0.000000000014 -1310.80466499 24 1.306482184412e+03 -7.841445289782e+03 2.832923584896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 939524096 MDV= 939321451 LenX= 939321451 LenY= 939222414 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. 3.54981572e-03 2.77942996e+00 4.43855044e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000123750 0.061851823 -0.051860393 0.089785794 -0.031397926 0.015121281 -0.089726693 -0.031277033 0.015701517 -0.078473102 -0.053299547 -0.016021451 0.078286933 -0.053403138 -0.016596135 -0.000036385 -0.001947375 -0.011190029 -0.009189363 0.069577055 0.000732827 0.009293620 0.069563628 0.000728986 0.006624450 -0.006595075 0.020252698 -0.006508601 -0.006583158 0.020287000 -0.018232922 -0.002268836 0.007556425 0.018271080 -0.002293641 0.007436318 0.000095330 -0.047633549 0.037761272 0.000031425 -0.003624757 0.012109486 0.015031801 0.006187632 -0.016784751 -0.015126969 0.006203127 -0.016681157 -0.004788424 0.002865467 -0.000308312 0.004791305 0.002857506 -0.000337761 -0.003822583 -0.011068158 0.000168439 0.003802606 -0.011076954 0.000132771 0.000624214 0.008302049 -0.001389858 -0.000617309 0.008302808 -0.001379134 -0.001329209 0.009178845 0.000213812 0.001340776 0.009175473 0.000211281 0.008333224 0.006040609 0.002056096 -0.008315511 0.006049230 0.002117924 0.012111503 -0.009260115 0.002268026 -0.012108668 -0.009241308 0.002340434 -0.005588168 0.003450389 -0.000865381 -0.001849581 -0.002379980 -0.003272930 0.001824711 -0.002380220 -0.003280280 0.005585199 0.003447525 -0.000892392 -0.000025075 0.002152352 -0.009034915 -0.001392766 0.000549449 -0.000045068 0.001394896 0.000548064 -0.000053292 -0.005375167 0.001823683 0.001795806 0.005389546 0.001820523 0.001753255 0.001934132 0.000475715 -0.000291994 -0.001927331 0.000479976 -0.000275146 -0.000905776 0.001929853 -0.000138736 0.000907059 0.001928923 -0.000143151 0.001741584 0.001143585 0.000563351 -0.001735346 0.001145710 0.000575402 -0.001647255 -0.000658767 -0.000515533 0.001644764 -0.000661461 -0.000526609 0.089785794 0.021423194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1310.84481092230 -1310.84485076157 -0.000039839272 -1310.84484968881 0.000001072762 -1310.84485074690 -0.000001058091 -1310.84485105825 -0.000000311350 -1310.84485108803 -0.000000029785 -1310.84485109202 -0.000000003984 -1310.84485109238 -0.000000000361 -1310.84485109235 0.000000000025 -1310.84485109241 -0.000000000053 -1310.84485109 10 1.304792255145e+03 -7.725133010278e+03 2.775964447092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 939524096 MDV= 939321451 LenX= 939321451 LenY= 939222414 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 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 V V V V V V V V V V V V -18.811013 -18.811006 -18.810803 -18.810796 -18.765141 -14.221344 -14.221336 -14.012642 -10.003135 -9.989218 -9.989206 -9.960898 -9.960891 -9.951227 -9.951215 -9.950839 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6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13254 0.85916 0.97487 0.86842 1.33551 1.02427 1.00474 0.45208 0.26735 0.30667 1.13277 0.85882 0.99207 0.93117 0.89510 1.34688 1.04243 0.19311 0.43764 0.36953 1.13277 0.85882 0.99207 0.93117 0.89510 1.34708 1.04224 0.19313 0.43776 0.36939 1.13276 0.85882 0.99165 0.92992 1.09887 1.14451 1.04219 0.30506 0.33087 0.37021 1.13276 0.85882 0.99165 0.92992 1.09897 1.14392 1.04269 0.30514 0.33056 0.37044 1.15939 0.83093 0.83551 0.70351 0.88660 0.97679 1.14955 0.05354 0.15260 0.29532 1.15967 0.83046 0.89507 0.64986 0.94544 1.00075 0.95994 0.05443 0.17341 0.30922 1.15967 0.83046 0.89507 0.64986 0.94544 1.00071 0.95997 0.05451 0.17335 0.30921 1.17428 0.81407 0.72531 0.71846 0.86562 0.88115 0.90727 0.15119 0.16361 0.17156 1.17428 0.81407 0.72530 0.71858 0.86625 0.88075 0.90706 0.15259 0.16327 0.17075 1.17442 0.81380 0.75340 0.42130 0.90292 0.82693 0.83895 -0.04600 0.00983 0.00079 1.17442 0.81380 0.75340 0.42120 0.90325 0.82678 0.83883 -0.04667 0.01023 0.00080 1.17460 0.81368 0.78149 0.44305 0.93455 0.79527 0.74273 0.17174 0.09556 0.15049 1.17427 0.81435 0.73274 0.69283 0.95474 0.86197 0.86452 0.24025 0.13886 0.14722 1.17438 0.81387 0.74954 0.64345 0.90481 0.85513 0.84396 0.00852 0.21121 0.19595 1.17438 0.81387 0.74955 0.64344 0.90519 0.85483 0.84386 0.00833 0.21129 0.19619 1.17437 0.81388 0.75588 0.44381 0.91853 0.91019 0.76965 -0.15536 -0.29023 0.20047 1.17437 0.81388 0.75588 0.44381 0.91852 0.91018 0.76965 -0.15512 -0.29004 0.20017 1.17435 0.81388 0.75191 0.59316 0.92687 0.94375 0.74958 0.15629 0.17334 0.21559 1.17435 0.81388 0.75191 0.59316 0.92680 0.94380 0.74961 0.15629 0.17351 0.21551 1.17442 0.81398 0.75658 0.57760 0.91981 0.93773 0.74011 0.06088 0.18806 0.22721 1.17442 0.81398 0.75658 0.57760 0.91971 0.93767 0.74029 0.06099 0.18801 0.22718 1.17440 0.81390 0.76653 0.37865 0.94961 0.78243 0.83929 -0.20337 -0.07889 0.22178 1.17440 0.81390 0.76653 0.37866 0.94956 0.78254 0.83923 -0.20333 -0.07899 0.22180 1.17440 0.81411 0.75503 0.54090 0.93244 0.92296 0.75405 0.04159 0.03391 0.23097 1.17440 0.81411 0.75503 0.54088 0.93237 0.92298 0.75409 0.04164 0.03418 0.23065 1.17439 0.81403 0.75603 0.57713 0.95760 0.91087 0.74293 0.14858 0.07743 0.20796 1.17439 0.81403 0.75602 0.57714 0.95754 0.91078 0.74309 0.14863 0.07738 0.20796 0.51748 0.22698 0.51062 0.23920 0.51063 0.23922 0.51748 0.22674 0.51024 0.28146 0.51197 0.25342 0.51196 0.25341 0.50530 0.22088 0.50530 0.22088 0.50824 0.20324 0.50823 0.20313 0.51371 0.23149 0.51371 0.23148 0.51359 0.24229 0.51359 0.24230 0.50605 0.20228 0.50605 0.20229 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.225592 -0.199528 -0.199532 -0.204864 -0.204873 -0.043748 0.021754 0.021749 -0.572514 -0.572907 0.303641 0.303953 -0.103149 -0.621738 -0.400831 -0.400933 0.458820 0.458701 -0.498736 -0.498804 -0.396388 -0.396417 0.355693 0.355714 -0.200369 -0.200344 -0.366940 -0.366948 0.255540 0.250178 0.250152 0.255773 0.208296 0.234615 0.234626 0.273819 0.273812 0.288524 0.288637 0.254803 0.254807 0.244114 0.244107 0.291666 0.291662 0.00000 1.67018671e-03 2.88526333e+00 -1.79912317e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0042 7.3336 -0.4573 7.3479 -167.5597 -181.2713 -164.5729 0.0367 0.0251 6.2867 3.5749 -10.1367 6.5617 0.0367 0.0251 6.2867 -1.6281 59.3886 -73.1645 -1.1160 387.6917 -90.1784 -0.1697 -7.6429 -43.0053 -1.1862 -20726.9439 -3003.7343 -538.0757 9.8147 31.5475 7.3337 277.7507 31.2484 262.9067 -4364.7045 -3527.6244 -571.0622 138.6649 11.8507 1.6716 0 -1310.8448511 9.514E-9 1.355E-5 2.6578877,-7.5363627,4.878475,0.0273159,0.0186252,4.6740096 C01 [X(C20H17N3O5)] 0.0016702 2.8852633 -0.1799123 @ 0.000005340 -0.000012640 0.000005506 -0.000017019 0.000011717 -0.000006305 0.000015560 0.000013712 -0.000003628 0.000002948 0.000008197 -0.000006875 -0.000002586 0.000008839 -0.000004375 0.000003119 0.000028548 0.000013713 0.000015981 -0.000024092 -0.000003769 -0.000015390 -0.000025030 -0.000010987 -0.000048421 -0.000058710 0.000006861 0.000045687 -0.000054118 -0.000003251 -0.000006222 -0.000011881 -0.000017050 -0.000007839 -0.000011562 -0.000009912 0.000003524 0.000031866 -0.000006775 -0.000000080 0.000013162 0.000035821 0.000007548 0.000031013 0.000009138 -0.000006891 0.000025554 0.000017176 0.000007719 0.000009416 -0.000012566 -0.000006529 0.000005117 -0.000017388 0.000016718 -0.000020876 -0.000003744 -0.000006682 -0.000014812 -0.000000480 -0.000006446 0.000000580 0.000013032 0.000004676 0.000004179 0.000016952 -0.000010688 -0.000000426 0.000002661 0.000008185 0.000000944 0.000005320 0.000003461 -0.000001805 0.000002306 -0.000002501 -0.000000001 0.000002418 -0.000003646 0.000004030 -0.000005565 0.000003219 0.000001742 -0.000006704 -0.000006714 -0.000004196 -0.000002162 0.000008208 0.000007590 0.000002502 -0.000006224 0.000008619 0.000000812 -0.000011599 -0.000008103 -0.000009050 -0.000000209 0.000006906 -0.000018709 -0.000001049 0.000002497 -0.000009622 0.000000706 0.000001916 -0.000009741 -0.000000175 -0.000000183 0.000006852 0.000001662 -0.000001437 0.000001607 0.000000675 0.000009874 -0.000004104 0.000011958 0.000007918 0.000004731 0.000000719 0.000000901 0.000006210 -0.000000877 0.000001587 0.000006129 0.000002200 -0.000000489 0.000004339 -0.000001813 0.000000227 0.000004219 0.000001907 0.000001524 0.000002006 -0.000002120 0.000002183 0.000002450 362.23109999999974 AuxInfo=1/0/N:14,25,26,21,22,27,28,15,16,19,20,9,10,17,18,11,12,23,24,13,6,7,8,1,2,4,3,5/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(22,23)(25,26,27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1,28.1/rA:45O1O1O1O1O1NNNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s3s5;s6;s6;s9;s10;s1s11s12;s6;s11;s12;s15;s16;s17;s18;s17;s18;s7s19;s8s20;s21;s22;s23s25;s24s26;s9;s9;s10;s10;s14;s14;s14;s15;s16;s19;s20;s21;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000262646 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H17N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.23109999999974 0 1 AuxInfo=1/0/N:14,25,26,21,22,27,28,15,16,19,20,9,10,17,18,11,12,23,24,13,6,7,8,1,2,4,3,5/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(22,23)(25,26,27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1,28.1/rA:45O1O1O1O1O1NNNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s3s5;s6;s6;s9;s10;s1s11s12;s6;s11;s12;s15;s16;s17;s18;s17;s18;s7s19;s8s20;s21;s22;s23s25;s24s26;s9;s9;s10;s10;s14;s14;s14;s15;s16;s19;s20;s21;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8853.inp" -scrdir="/scratch/" chk=000262646-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 000262646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 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| 0.000184 0.000043 0.059323 0.025690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.475017e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2333.5314109088 314 740 314 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.23109999999974 AuxInfo=1/0/N:14,25,26,21,22,27,28,15,16,19,20,9,10,17,18,11,12,23,24,13,6,7,8,1,2,4,3,5/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(22,23)(25,26,27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1,28.1/rA:45O1O1O1O1O1NNNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s3s5;s6;s6;s9;s10;s1s11s12;s6;s11;s12;s15;s16;s17;s18;s17;s18;s7s19;s8s20;s21;s22;s23s25;s24s26;s9;s9;s10;s10;s14;s14;s14;s15;s16;s19;s20;s21;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.905857 0.000000 8.906112 14.479217 0.000000 7.662006 2.279958 12.292311 0.000000 7.662150 12.292269 2.279955 10.076663 0.000000 4.210713 7.465724 7.463777 5.545195 5.543172 0.000000 7.731328 1.289978 13.225344 1.291333 11.056019 6.204033 0.000000 7.731548 13.225358 1.289977 11.056081 1.291335 6.202078 11.965141 0.000000 3.765578 6.558861 8.837055 4.936205 6.983807 1.479444 5.324400 7.571893 0.000000 3.765199 8.838324 6.559128 6.985553 4.936822 1.479476 7.573227 5.324756 2.423084 0.000000 2.429515 6.829596 9.175176 5.446761 7.469366 2.520206 5.609035 7.904628 1.534047 2.938679 0.000000 2.429430 9.175788 6.829648 7.470188 5.446907 2.519855 7.905273 5.609112 2.938878 1.533965 2.593077 0.000000 1.274878 8.290527 8.290424 6.844658 6.844468 2.939624 7.061825 7.061703 2.596478 2.596164 1.513173 1.513105 0.000000 4.706524 7.258335 7.253541 5.155211 5.150450 1.479948 5.988426 5.983634 2.492921 2.492834 3.159177 3.158037 3.553524 0.000000 2.780107 6.171069 10.413488 5.164043 8.696642 3.768935 5.041520 9.141044 2.604810 4.308058 1.372763 3.805974 2.446557 4.165357 0.000000 2.780289 10.413652 6.171106 8.696894 5.164049 3.768103 9.141221 5.041545 4.308139 2.604802 3.805922 1.372762 2.446605 4.162773 4.859387 0.000000 4.236420 4.824234 11.589841 4.185977 9.736848 4.556673 3.795004 10.303922 3.263915 5.407282 2.588231 5.156367 3.888168 4.829579 1.476094 6.280893 0.000000 4.236671 11.590022 4.824258 9.737109 4.185987 4.555421 10.304108 3.795020 5.407108 3.263908 5.156217 2.588209 3.888199 4.825981 6.280886 1.476124 7.669831 0.000000 5.268450 3.644362 11.650417 2.765574 9.636698 4.481150 2.487596 10.362304 3.358087 5.636910 3.238033 5.693643 4.674235 4.512251 2.554167 6.900785 1.420540 8.178217 0.000000 5.268665 11.650541 3.644362 9.636892 2.765573 4.479491 10.362425 2.487594 5.636091 3.358419 5.693208 3.238126 4.674175 4.507895 6.900691 2.554193 8.178131 1.420550 8.457107 0.000000 4.937532 5.010277 12.879336 5.004369 11.091119 5.904272 4.270690 11.600419 4.541228 6.646733 3.758450 6.271908 4.878590 6.249650 2.492519 7.311534 1.427491 8.752628 2.440406 9.390427 0.000000 4.937871 12.879545 5.010292 11.091398 5.004365 5.903161 11.600636 4.270693 6.646962 4.540993 6.271975 3.758343 4.878717 6.246133 7.311614 2.492564 8.752704 1.427485 9.390567 2.440392 9.722697 0.000000 6.585575 2.382570 12.952831 2.384935 10.885695 5.753372 1.488320 11.669122 4.637758 6.974451 4.615780 7.095012 6.057723 5.736006 3.823191 8.307853 2.442948 9.583094 1.407704 9.831705 2.782586 10.797855 0.000000 6.585840 12.952927 2.382576 10.885851 2.384940 5.751598 11.669212 1.488322 6.973587 4.637929 7.094570 4.615809 6.057670 5.731420 8.307759 3.823230 9.582996 2.442968 9.831681 1.407702 10.797711 2.782587 11.195385 0.000000 6.341228 4.183098 14.065013 4.800093 12.187528 6.918478 3.777877 12.778405 5.557268 7.814065 5.005921 7.573239 6.228625 7.181542 3.803537 8.659503 2.476819 10.082495 2.831859 10.646397 1.410687 11.094136 2.415729 12.052603 0.000000 6.341588 14.065197 4.183103 12.187775 4.800081 6.917138 12.778593 3.777868 7.814085 5.557030 7.573210 5.005813 6.228720 7.177561 8.659557 3.803587 10.082543 2.476821 10.646503 2.831836 11.094118 1.410696 12.052719 2.415714 12.454323 0.000000 7.076121 2.774168 14.117301 3.653914 12.111714 6.872366 2.496557 12.828339 5.616045 7.975461 5.375896 7.950867 6.750710 6.980493 4.346469 9.121222 2.872295 10.475954 2.475515 10.864668 2.448650 11.604212 1.411663 12.253208 1.410449 12.915057 0.000000 7.076457 14.117440 2.774180 12.111913 3.653919 6.870744 12.828475 2.496561 7.975000 5.615970 7.950617 5.375848 6.750733 6.976082 9.121203 4.346526 10.475928 2.872318 10.864706 2.475513 11.604131 2.448667 12.253264 1.411662 12.914999 1.410445 13.233043 0.000000 4.610661 5.532066 9.560109 3.884715 7.576023 2.112470 4.305611 8.293033 1.099529 3.374373 2.201869 3.967183 3.524028 2.700612 2.810863 5.320436 2.949787 6.395912 2.619290 6.509267 4.257886 7.678395 3.773799 7.826126 5.051158 8.821074 4.871213 8.904662 0.000000 4.098072 7.026645 9.136272 5.582153 7.408547 2.096333 5.867689 7.912418 1.110496 2.633773 2.152710 3.277463 3.008458 3.409396 3.141851 4.617338 3.750201 5.668488 3.978590 5.978959 4.828508 6.798589 5.134902 7.261858 5.820124 7.950678 5.968071 8.172357 1.768746 0.000000 4.096685 9.135711 7.029375 7.408833 5.584878 2.096352 7.911983 5.870416 2.633238 1.110488 3.275859 2.152779 3.007197 3.409419 4.615239 3.142957 5.666486 3.752139 5.977803 3.981118 6.795969 4.830258 7.260699 5.137483 7.948243 5.822146 8.170574 5.970441 3.607269 2.353265 0.000000 4.610554 9.562680 5.532197 7.579212 3.886043 2.112592 8.295667 4.306037 3.374381 1.099512 3.967429 2.201782 3.524013 2.700989 5.321085 2.810538 6.396935 2.949135 6.511162 2.619508 7.678904 4.256636 7.828109 3.773592 8.821872 5.049850 8.906113 4.870315 4.200214 3.607361 1.768769 0.000000 4.133444 7.377706 7.372597 5.376129 5.371281 2.194480 6.102010 6.096926 2.871159 2.871028 2.965161 2.963714 3.160786 1.115503 3.804586 3.801276 4.592113 4.587790 4.436819 4.431899 5.972055 5.967790 5.713989 5.708915 6.975534 6.970856 6.885143 6.880148 3.157761 3.893834 3.893579 3.158305 0.000000 5.430323 8.135390 6.347934 5.948276 4.167103 2.115289 6.891867 5.109285 3.425739 2.723369 4.149464 3.547945 4.298845 1.104490 5.226359 4.316072 5.933863 4.636776 5.582916 4.006181 7.353076 6.056965 6.762091 5.070528 8.280178 6.804134 8.039957 6.401782 3.681869 4.194436 3.660683 2.464214 1.797820 0.000000 5.430517 6.353723 8.129649 4.172731 5.942364 2.115332 5.115112 6.886208 2.723543 3.425722 3.549276 4.148492 4.298998 1.104488 4.319110 5.223902 4.641214 5.930275 4.011523 5.578292 6.061513 7.349599 5.076243 6.757029 6.809289 8.276078 6.407380 8.035189 2.463918 3.660483 4.194571 3.682165 1.797797 1.782200 0.000000 2.301256 6.942164 10.661893 6.088985 9.091031 4.567366 5.877463 9.415769 3.539053 4.845777 2.085002 4.009221 2.514443 4.914934 1.101919 4.815610 2.183995 6.281413 3.431593 7.072671 2.701737 7.160311 4.578602 8.461362 4.087527 8.545913 4.878582 9.145890 3.883707 4.003138 5.163139 5.837806 4.373149 5.919606 5.194507 0.000000 2.301697 10.661732 6.942101 9.090871 6.088787 4.566716 9.415618 5.877357 4.846089 3.539048 4.009332 2.085047 2.514666 4.912555 4.815669 1.101915 6.281398 2.184024 7.072579 3.431490 7.160309 2.701951 8.461244 4.578573 8.545871 4.087716 9.145788 4.878682 5.837343 5.165597 4.003925 3.883450 4.369956 5.191692 5.917307 4.522415 0.000000 5.272297 3.939829 10.813396 2.392101 8.734693 3.757895 2.658527 9.532439 2.906909 5.042768 3.092746 5.265957 4.487931 3.587295 2.834521 6.486083 2.203222 7.653272 1.091869 7.773272 3.448597 8.943674 2.153518 9.113017 3.921416 10.129427 3.443035 10.224269 2.065959 3.709827 5.500182 5.805482 3.603743 4.617873 2.972536 3.803254 6.792396 0.000000 5.272472 10.813499 3.939783 8.734857 2.392055 3.756130 9.532533 2.658481 5.041508 2.907736 5.265355 3.093017 4.487840 3.582718 6.485958 2.834558 7.653157 2.203245 7.773239 1.091870 8.943524 3.448588 9.113016 2.153491 10.129313 3.921387 10.224214 3.443013 5.802981 5.500626 3.712521 2.067774 3.598759 2.967038 4.612877 6.792559 3.803050 7.003733 0.000000 4.599861 6.082697 13.016942 6.076282 11.361827 6.314282 5.366544 11.757748 4.958858 6.837289 3.947463 6.268933 4.795895 6.764732 2.676436 7.184163 2.178644 8.654644 3.431733 9.441076 1.096056 9.494021 3.878557 10.837333 2.172913 10.892349 3.437841 11.526617 4.896160 5.144053 6.926197 7.898419 6.411011 7.850919 6.733465 2.481960 6.894120 4.359827 9.114327 0.000000 4.600242 13.017207 6.082709 11.362160 6.076279 6.313481 11.758024 5.366545 6.837957 4.958510 6.269239 3.947326 4.796120 6.761745 7.184339 2.676489 8.654812 2.178639 9.441296 3.431724 9.494106 1.096054 10.837550 3.878557 10.892445 2.172918 11.526772 3.437850 7.898509 6.929313 5.145342 4.894726 6.407266 6.729466 7.848105 6.894089 2.482322 9.114548 4.359830 9.147246 0.000000 7.013159 4.849240 15.031649 5.774708 13.199570 7.928167 4.664326 13.749230 6.536258 8.751929 5.909363 8.436447 7.038023 8.239401 4.665635 9.471433 3.462801 10.918987 3.926226 11.560924 2.173344 11.859983 3.413554 12.968290 1.094436 13.241036 2.172133 13.774329 6.083744 6.716893 8.832133 9.784273 8.005071 9.341202 7.895815 4.776801 9.276209 5.015643 11.093977 2.497315 11.581350 0.000000 7.013543 15.031854 4.849249 13.199834 5.774699 7.926920 13.749439 4.664318 8.752168 6.535924 8.436530 5.909221 7.038156 8.235521 9.471529 4.665682 10.919075 3.462798 11.561062 3.926203 11.860004 2.173346 12.968435 3.413539 13.241071 1.094436 13.774419 2.172126 9.783773 8.834884 6.718757 6.082218 8.000476 7.890710 9.337241 9.276232 4.777044 11.094115 5.015613 11.581295 2.497311 13.981307 0.000000 8.165450 2.432857 15.095550 3.978231 13.049670 7.835257 2.696253 13.808959 6.607772 8.989522 6.451047 9.020459 7.839301 7.901289 5.439114 10.201782 3.964587 11.545254 3.453959 11.898424 3.453062 12.687339 2.173021 13.279335 2.199073 13.991246 1.092766 14.284599 5.795978 6.929478 9.170229 9.899021 7.842403 8.933702 7.244834 5.953282 10.235584 4.322325 11.226997 4.359177 12.618512 2.539116 14.858482 0.000000 8.165795 15.095667 2.432874 13.049843 3.978238 7.833558 13.809073 2.696258 8.988974 6.607677 9.020173 6.450988 7.839312 7.896745 10.201750 5.439169 11.545211 3.964609 11.898440 3.453955 12.687245 3.453079 13.279370 2.173020 13.991174 2.199075 14.284581 1.092764 9.897447 9.171918 6.931883 5.795065 7.837318 7.239090 8.928679 10.235700 5.953386 11.227027 4.322296 12.618350 4.359187 14.858380 2.539117 15.329459 0.000000 C20H17N3O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.23109999999974 AuxInfo=1/0/N:14,25,26,21,22,27,28,15,16,19,20,9,10,17,18,11,12,23,24,13,6,7,8,1,2,4,3,5/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(22,23)(25,26,27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1,28.1/rA:45O1O1O1O1O1NNNCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s3s5;s6;s6;s9;s10;s1s11s12;s6;s11;s12;s15;s16;s17;s18;s17;s18;s7s19;s8s20;s21;s22;s23s25;s24s26;s9;s9;s10;s10;s14;s14;s14;s15;s16;s19;s20;s21;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4098873 0.0617223 0.0546844 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 106669 LenC2= 15455 LenP2D= 47771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.26D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 287 288 290 290 291 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1310.17750916500 -1310.18962182637 -0.012112661369 -1305.41235448337 4.777267343006 -1310.21784738366 -4.805492900300 -1306.66812067818 3.549726705481 -1310.49818651937 -3.830065841189 -1310.38131884484 0.116867674536 -1310.64927966013 -0.267960815289 -1310.82907155721 -0.179791897085 -1310.83634908535 -0.007277528143 -1310.84435611899 -0.008007033631 -1310.84493296515 -0.000576846164 -1310.84499781893 -0.000064853783 -1310.84501137039 -0.000013551456 -1310.84501707946 -0.000005709068 -1310.84480122995 0.000215849510 -1310.84476379517 0.000037434776 -1310.84480976635 -0.000045971182 -1310.84480724204 0.000002524308 -1310.84481521681 -0.000007974766 -1310.84482250987 -0.000007293062 -1310.84482256462 -0.000000054743 -1310.84482256646 -0.000000001847 -1310.84482256739 -0.000000000924 -1310.84482256757 -0.000000000182 -1310.84482256765 -0.000000000078 -1310.84482257 26 1.304791913148e+03 -7.725131375525e+03 2.775963228900e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318712 IEndB= 318712 NGot= 939524096 MDV= 939320935 LenX= 939320935 LenY= 939221898 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523328 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= 630000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 1.68D+03 2.76D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 2.10D+03 1.25D+01. 135 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 3.06D+00 1.21D-01. 135 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 2.96D-03 4.35D-03. 112 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 5.45D-07 5.51D-05. 23 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 3.54D-11 4.41D-07. 2 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 1.12D-14 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 677 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 526.021 -0.026 280.352 -0.024 5.404 122.806 993.386 -0.081 628.082 -0.085 23.241 208.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7169.200S Wed Mar 7 10:24:25 2018 -18.81102 -18.81101 -18.81080 -18.81080 -18.76515 -14.22135 -14.22134 -14.01264 -10.00313 -9.98924 -9.98923 -9.96091 -9.96091 -9.95125 -9.95124 -9.95086 -9.95085 -9.94824 -9.94823 -9.94792 -9.94790 -9.94732 -9.94731 -9.94209 -9.94207 -9.93935 -9.93935 -9.92481 -1.12021 -1.12020 -0.96501 -0.96500 -0.95910 -0.86851 -0.83283 -0.83249 -0.77092 -0.76893 -0.74496 -0.74487 -0.71934 -0.71457 -0.66415 -0.66266 -0.65393 -0.65157 -0.62750 -0.59830 -0.58080 -0.56224 -0.55750 -0.54436 -0.52424 -0.51063 -0.49414 -0.48102 -0.47880 -0.47867 -0.47137 -0.47013 -0.46680 -0.45926 -0.45824 -0.44725 -0.43936 -0.43604 -0.42847 -0.42577 -0.42159 -0.42008 -0.40355 -0.40080 -0.39133 -0.37594 -0.37213 -0.36780 -0.36530 -0.36105 -0.35734 -0.34968 -0.34939 -0.34226 -0.34214 -0.33819 -0.32875 -0.29456 -0.28967 -0.27908 -0.27883 -0.27131 -0.27113 -0.26682 -0.26674 -0.24873 -0.24872 -0.23779 -0.23677 -0.22090 -0.18322 -0.14873 -0.14858 -0.13784 -0.09505 -0.06915 -0.06345 -0.05529 -0.02210 0.00732 0.03934 0.04116 0.05929 0.06524 0.07149 0.08476 0.08863 0.09170 0.09652 0.10323 0.10381 0.10622 0.10837 0.11744 0.11772 0.12340 0.12889 0.12896 0.13610 0.14005 0.14286 0.15101 0.15134 0.16273 0.16930 0.17045 0.18097 0.18382 0.18656 0.19384 0.19503 0.20099 0.20386 0.21232 0.21309 0.21717 0.21753 0.22804 0.23682 0.24180 0.24767 0.24914 0.25416 0.25654 0.26915 0.27247 0.27766 0.28320 0.28369 0.29492 0.30246 0.30287 0.30840 0.30868 0.31162 0.31175 0.31841 0.32077 0.32986 0.33583 0.33637 0.33770 0.34895 0.35247 0.35274 0.35533 0.36132 0.36155 0.36834 0.37283 0.37293 0.37650 0.38071 0.38172 0.38237 0.39614 0.40114 0.41537 0.42408 0.43826 0.44238 0.45032 0.46086 0.46252 0.46624 0.47476 0.48467 0.48654 0.49585 0.50111 0.50283 0.51170 0.51391 0.52515 0.52746 0.53189 0.54357 0.54403 0.54805 0.55723 0.56419 0.57021 0.58393 0.58773 0.59982 0.60019 0.60661 0.61930 0.62458 0.64011 0.65441 0.66799 0.67160 0.67233 0.68216 0.69337 0.69552 0.71535 0.71959 0.72543 0.72793 0.73649 0.76445 0.76657 0.79289 0.81030 0.81278 0.81395 0.83109 0.83364 0.86346 0.86763 0.89237 0.90052 0.90095 0.91186 0.92114 0.93388 0.94438 0.94841 0.94984 0.97066 0.98191 0.99575 1.02402 1.02709 1.03401 1.03607 1.05819 1.08038 1.08375 1.09356 1.11119 1.11194 1.12559 1.14237 1.14544 1.15514 1.21445 1.22051 1.22918 1.23142 1.28779 1.29214 1.31395 1.35251 1.36330 1.36876 1.39966 1.42802 1.43366 1.44411 1.46575 1.53820 1.53914 1.67075 1.73173 1.73210 22.23666 22.34273 22.43727 22.49109 22.51536 22.51650 22.52878 22.54879 22.56210 22.59574 22.61565 22.61848 22.64329 22.65060 22.66175 22.66535 22.73667 22.74351 22.74705 22.76244 31.33335 31.33381 31.50198 41.43773 41.43808 41.53683 41.54243 41.54256 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.225612 -0.199511 -0.199514 -0.204864 -0.204873 -0.043722 0.021765 0.021760 -0.573108 -0.573502 0.304158 0.304465 -0.103343 -0.621517 -0.400927 -0.401029 0.458756 0.458639 -0.498831 -0.498898 -0.396413 -0.396440 0.355714 0.355738 -0.200341 -0.200319 -0.366848 -0.366860 0.255634 0.250243 0.250214 0.255872 0.208202 0.234551 0.234558 0.273852 0.273845 0.288576 0.288689 0.254855 0.254856 0.244123 0.244117 0.291645 0.291644 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 28 O O O O O N N N C C C C C C C C C C C C C C C C C C C C -0.225612 -0.199511 -0.199514 -0.204864 -0.204873 -0.043722 0.021765 0.021760 -0.067231 -0.067416 0.304158 0.304465 -0.103343 0.055794 -0.127075 -0.127183 0.458756 0.458639 -0.210255 -0.210208 -0.141559 -0.141583 0.355714 0.355738 0.043782 0.043798 -0.075203 -0.075216 0.00000 -4.70269871e-04 -2.86447377e+00 3.89973525e-01 5.26021260e+02 -2.57146315e-02 2.80351752e+02 -2.41387393e-02 5.40357533e+00 1.22806267e+02 -11.0455 -6.1022 -0.0012 -0.0003 0.0004 4.0066 11.1610 15.2055 20.2809 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0710 15.1322 20.0883 20.6005 43.5379 48.4394 55.7454 81.3845 85.6832 91.6011 109.3566 147.8381 171.9410 172.8372 202.5356 206.3764 225.3834 240.0135 255.6165 271.7408 286.7475 313.1976 345.4275 372.5126 382.4108 384.4647 423.0449 425.5318 428.6788 434.0369 453.5356 495.4586 496.7039 510.1542 524.3701 534.1120 579.2441 586.6950 637.0485 653.1634 659.3337 663.1059 689.2733 692.1835 701.3878 705.1458 706.0257 748.7180 757.6241 767.7311 818.5179 820.4972 841.8560 871.5758 908.8975 910.8932 923.0517 934.7591 948.8125 949.4628 951.7845 956.1229 981.1257 984.4605 988.3837 989.8685 1002.4205 1002.4522 1038.5501 1079.6503 1081.8968 1087.5867 1088.2160 1088.5689 1120.8208 1142.0849 1149.2677 1177.1413 1179.5689 1194.9155 1211.4230 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