Gaussian 09 GINC-KIMIK2023 CBGUSER 000278261 EM64L-G09RevD.01 25-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 356.20179999999976 0 1 AuxInfo=1/0/N:26,27,24,25,16,19,13,14,15,11,21,12,22,23,18,17,20,10,8,9,5,6,7,4,3,1,2/E:(7,8)(22,23)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:43OOOOO1O1O1NNCCC3CCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s1s2;s8s10;s10;s1;s2s13;s12;s12;s3s15;s4s17;s16s18;s5s8;s3s4;s20;s9s22;s22;s23;s24;s25s26;s11;s11;s13;s13;s14;s14;s15;s16;s8;s19;s21;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30934.inp" -scrdir="/scratch/" chk=000278261.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 000278261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 19 20 21 21 22 22 23 24 24 25 25 26 26 27 10 13 10 14 17 21 18 21 20 9 9 11 20 36 23 11 12 28 29 15 16 14 30 31 32 33 17 34 19 35 18 19 37 22 38 39 23 24 25 26 40 27 41 27 42 43 1.4445 1.4489 1.4458 1.4493 1.3912 1.4656 1.3869 1.4662 1.2161 1.2206 1.2169 1.4756 1.3933 1.0177 1.4861 1.5429 1.5108 1.1207 1.1167 1.4189 1.3937 1.5356 1.1019 1.1025 1.1023 1.1017 1.374 1.0872 1.4145 1.0926 1.4292 1.3766 1.0858 1.5146 1.0969 1.0989 1.4025 1.4005 1.4047 1.3985 1.093 1.3954 1.0966 1.3991 1.0919 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 10 10 17 18 11 11 20 6 6 7 1 1 1 2 2 11 8 8 8 10 10 28 10 10 15 1 1 1 14 14 30 2 2 2 13 13 32 12 12 17 12 12 19 3 3 15 4 4 17 16 16 18 5 5 8 3 3 3 4 4 38 20 20 23 9 9 22 22 22 26 23 23 27 24 24 27 25 25 26 1 2 3 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 13 14 21 21 20 36 36 7 23 23 2 11 12 11 12 12 10 28 29 28 29 29 15 16 16 14 30 31 30 31 31 13 32 33 32 33 33 17 34 34 19 35 35 15 18 18 17 19 19 18 37 37 8 22 22 4 38 39 38 39 39 23 24 24 22 25 25 26 40 40 27 41 41 27 42 42 26 43 43 109.1276 109.1615 105.9125 106.0824 120.1459 115.8508 121.8545 124.9958 117.0584 117.9314 105.1553 105.5333 110.7127 107.4269 111.2406 116.0636 112.1882 110.6839 108.9301 109.3964 108.6729 106.8014 118.6429 119.2076 122.1435 105.238 104.5919 107.0955 114.5946 113.6983 110.7498 105.1585 107.1393 104.6367 113.6783 114.551 110.8083 115.7219 121.208 123.07 121.792 119.5639 118.644 127.9265 109.8587 122.2147 109.8589 128.0099 122.1294 115.9937 121.6025 122.3971 123.0779 122.6002 113.8045 108.0737 107.776 107.9746 107.7032 107.8752 117.1401 123.4811 117.3568 119.0813 121.7064 117.5707 120.7229 120.3419 119.6488 120.0063 119.6189 119.5749 120.8056 120.2509 119.7656 119.9829 119.9803 119.8468 120.1724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 13 13 13 10 10 10 14 14 14 10 10 10 21 21 17 17 17 21 21 18 18 18 20 20 20 36 36 36 11 11 36 36 6 6 7 7 1 1 1 2 2 2 12 12 12 1 1 2 2 11 11 10 10 16 16 10 10 15 15 1 1 1 30 30 30 31 31 31 12 12 34 34 12 12 35 35 3 3 15 15 4 4 17 17 5 5 8 8 20 20 24 24 20 20 23 23 9 9 22 22 22 22 40 40 23 23 41 41 24 24 42 42 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 13 13 13 10 10 10 14 14 14 17 17 21 21 21 18 18 21 21 21 11 11 11 11 11 11 20 20 20 20 23 23 23 23 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 2 11 12 14 30 31 1 11 12 13 32 33 15 18 4 38 39 17 19 3 38 39 10 28 29 10 28 29 5 22 5 22 22 25 22 25 8 28 29 8 28 29 8 28 29 15 16 15 16 15 16 17 34 17 34 19 35 19 35 2 32 33 2 32 33 2 32 33 3 18 3 18 18 37 18 37 4 19 4 19 16 37 16 37 23 24 23 24 9 25 9 25 26 40 26 40 27 41 27 41 27 42 27 42 26 43 26 43 25 43 25 43 24.5191 137.9303 -95.7254 -15.3027 -136.4108 106.0029 -24.3706 -136.4453 95.5244 14.907 -106.3557 135.9495 177.4172 -2.6592 4.4486 120.5864 -111.9951 2.9734 -177.507 -4.5778 -120.763 111.9305 -124.8882 -2.3843 114.7528 38.7606 161.2644 -81.5985 -7.5451 -179.4785 -170.191 17.8757 -166.6499 13.3869 14.6584 -165.3049 -179.4291 57.3402 -58.921 -67.6118 169.1575 52.8963 57.574 -65.6567 178.0821 136.9082 -43.9618 20.3668 -160.5032 -102.8496 76.2804 178.4096 -1.7366 -0.6935 179.1603 -178.7814 1.3349 0.3168 -179.5669 0.2302 117.1143 -114.0736 114.5515 -128.5644 0.2477 -116.6613 0.2228 129.0349 -179.6287 0.4563 0.5205 -179.3945 0.3207 179.3955 -179.7945 -0.7197 -0.2035 -179.7565 179.7253 0.1723 179.9743 0.9075 -0.5593 -179.626 85.4531 -91.2435 -102.57 80.7334 4.0691 -175.9688 -179.2882 0.6739 176.614 -2.756 -0.2334 -179.6034 179.2591 -1.0179 -0.7045 179.0185 -0.1739 -179.8781 179.1939 -0.5104 0.289 -179.9723 -179.4305 0.3082 0.146 -179.5919 179.8496 0.1117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 98518 LenC2= 16169 LenP2D= 50446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.66D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00206 0.00389 0.00482 0.00685 0.00861 0.01057 0.01285 0.01458 0.01578 0.01655 0.01770 0.01814 0.01966 0.02021 0.02035 0.02065 0.02080 0.02087 0.02092 0.02104 0.02111 0.02117 0.02135 0.02214 0.02341 0.02472 0.03736 0.04244 0.04441 0.04944 0.05327 0.05459 0.05541 0.05835 0.06444 0.07678 0.08473 0.08643 0.08985 0.09932 0.10229 0.11004 0.11122 0.11402 0.11599 0.12181 0.12704 0.13462 0.15086 0.15486 0.15889 0.15984 0.15995 0.16001 0.16004 0.16006 0.16015 0.20953 0.21603 0.22000 0.22189 0.22518 0.22561 0.22901 0.23416 0.24036 0.24343 0.24467 0.24627 0.24779 0.24975 0.25044 0.25346 0.26346 0.27711 0.28505 0.29239 0.30925 0.31309 0.31440 0.31917 0.32244 0.33253 0.33427 0.33433 0.33471 0.33690 0.33775 0.34012 0.34070 0.34096 0.34460 0.34517 0.34601 0.34629 0.34689 0.35153 0.35258 0.35319 0.35454 0.35897 0.37564 0.38676 0.40827 0.41524 0.41921 0.42330 0.44067 0.44432 0.44714 0.45113 0.45508 0.45643 0.45821 0.46127 0.46629 0.48442 0.48964 0.57916 0.69534 0.94632 0.97201 RFO step: Lambda=-1.15680042D-08. 1 2 3 0.00116165 0.00000132 0.00000000 0.00000253 0.00000233 0.00000233 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.76997 2.79817 2.81804 2.81212 2.68067 2.81171 2.67821 2.81358 2.39224 2.44819 2.43513 2.76926 2.60859 1.93267 2.80719 2.91567 2.88839 2.08309 2.08864 2.68887 2.67717 2.93248 2.07836 2.09059 2.08656 2.08578 2.63278 2.06354 2.68431 2.06910 2.66839 2.63759 2.06491 2.87980 2.07663 2.09238 2.68433 2.67914 2.67013 2.66879 2.06946 2.66080 2.06547 2.67290 2.06923 2.06813 1.81197 1.86951 1.81333 1.81471 2.14169 2.04374 2.09209 2.15462 2.06333 2.06508 1.83138 1.86468 1.96441 1.86960 1.93353 1.99059 1.92977 1.88152 1.94164 1.93069 1.87450 1.90612 2.09197 2.07731 2.10980 1.80400 1.86640 1.91843 1.99130 1.94827 1.92884 1.82537 1.90653 1.87723 1.96405 1.96417 1.92145 2.03955 2.10835 2.13495 2.12029 2.07840 2.08443 2.22830 1.92246 2.13242 1.92253 2.23529 2.12529 2.03782 2.12485 2.11996 2.16542 2.11500 1.99729 1.86309 1.90331 1.89814 1.90199 1.90160 1.99146 2.18620 2.04632 2.04561 2.10906 2.04229 2.13152 2.11875 2.07180 2.09248 2.08472 2.07076 2.12768 2.09653 2.08929 2.09734 2.08916 2.09219 2.10183 0.68298 2.66421 -1.42110 -0.67529 -2.78235 1.40645 -0.41449 -2.39225 1.70991 -0.00458 -2.11077 2.08723 2.89549 -0.24306 0.38155 2.43391 -1.66768 0.23256 -2.92188 -0.37796 -2.43120 1.66898 -2.20252 -0.09005 1.99938 0.82446 2.93693 -1.25683 -0.11250 3.14049 -3.13642 0.11658 -3.06055 0.10709 0.09937 -3.01617 -2.98733 1.21285 -0.86590 -1.03226 -3.11527 1.08918 1.11381 -0.96920 -3.04794 2.43616 -0.80191 0.39186 -2.84621 -1.71900 1.32612 3.00070 -0.11365 -0.04259 3.12625 -3.02270 0.10584 0.02140 -3.13324 0.41459 2.48208 -1.61792 2.43455 -1.78114 0.40204 -1.64646 0.42103 2.60422 -3.11621 0.02201 -0.00231 3.13590 0.02157 3.12775 -3.10693 -0.00075 0.00680 -3.12290 -3.13194 0.02154 3.11304 0.00675 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-0.00001 0.00005 -0.00003 0.00004 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00037 0.00027 0.00025 0.00152 0.00149 0.00163 -0.00216 -0.00208 -0.00218 0.00300 0.00311 0.00322 0.00007 0.00004 -0.00005 -0.00001 -0.00002 -0.00002 -0.00011 0.00004 0.00000 0.00003 0.00020 0.00014 0.00014 0.00038 0.00032 0.00032 0.00045 0.00040 0.00026 0.00021 0.00113 0.00126 0.00116 0.00129 -0.00018 -0.00015 -0.00010 -0.00032 -0.00029 -0.00024 -0.00012 -0.00009 -0.00004 0.00008 0.00009 0.00012 0.00014 0.00004 0.00006 0.00005 0.00001 0.00003 0.00000 0.00006 0.00001 0.00008 0.00002 -0.00277 -0.00260 -0.00271 -0.00273 -0.00257 -0.00267 -0.00293 -0.00276 -0.00287 -0.00012 -0.00009 -0.00008 -0.00006 -0.00012 -0.00002 -0.00006 0.00003 -0.00002 0.00007 -0.00004 0.00005 0.00016 0.00006 0.00006 -0.00004 -0.00082 -0.00066 -0.00077 -0.00062 0.00027 0.00013 0.00011 -0.00002 -0.00010 -0.00005 0.00004 0.00009 -0.00015 -0.00014 -0.00002 -0.00001 -0.00002 -0.00001 -0.00007 -0.00006 0.00004 0.00004 0.00004 0.00004 -0.00002 -0.00002 -0.00003 -0.00003 2.76998 2.79817 2.81782 2.81205 2.68071 2.81171 2.67825 2.81358 2.39222 2.44818 2.43515 2.76925 2.60860 1.93267 2.80720 2.91569 2.88839 2.08309 2.08864 2.68888 2.67717 2.93272 2.07837 2.09058 2.08660 2.08575 2.63277 2.06355 2.68430 2.06910 2.66838 2.63760 2.06491 2.87980 2.07663 2.09237 2.68431 2.67914 2.67012 2.66879 2.06946 2.66080 2.06547 2.67290 2.06923 2.06813 1.81213 1.86946 1.81330 1.81468 2.14167 2.04378 2.09208 2.15463 2.06329 2.06511 1.83128 1.86467 1.96437 1.86955 1.93370 1.99060 1.92984 1.88149 1.94167 1.93062 1.87449 1.90611 2.09196 2.07732 2.10980 1.80432 1.86630 1.91843 1.99122 1.94822 1.92878 1.82555 1.90668 1.87701 1.96381 1.96437 1.92139 2.03955 2.10839 2.13491 2.12028 2.07839 2.08445 2.22830 1.92247 2.13241 1.92255 2.23527 2.12529 2.03783 2.12485 2.11995 2.16541 2.11505 1.99726 1.86314 1.90333 1.89812 1.90200 1.90156 1.99145 2.18620 2.04632 2.04560 2.10908 2.04225 2.13154 2.11875 2.07179 2.09248 2.08471 2.07077 2.12768 2.09653 2.08929 2.09734 2.08916 2.09219 2.10184 0.68335 2.66448 -1.42086 -0.67377 -2.78086 1.40808 -0.41665 -2.39434 1.70773 -0.00158 -2.10766 2.09045 2.89556 -0.24301 0.38150 2.43390 -1.66770 0.23254 -2.92199 -0.37792 -2.43120 1.66901 -2.20232 -0.08991 1.99951 0.82484 2.93725 -1.25651 -0.11205 3.14089 -3.13616 0.11679 -3.05942 0.10835 0.10053 -3.01489 -2.98751 1.21270 -0.86600 -1.03258 -3.11556 1.08893 1.11369 -0.96929 -3.04799 2.43624 -0.80182 0.39198 -2.84607 -1.71896 1.32617 3.00074 -0.11363 -0.04256 3.12625 -3.02264 0.10585 0.02148 -3.13322 0.41182 2.47948 -1.62062 2.43182 -1.78371 0.39937 -1.64939 0.41828 2.60135 -3.11633 0.02191 -0.00240 3.13584 0.02145 3.12773 -3.10699 -0.00071 0.00679 -3.12283 -3.13198 0.02159 3.11320 0.00682 -0.04267 3.13413 1.30064 -1.72944 -1.94876 1.30435 0.15137 -3.01775 -3.10169 0.01236 3.03469 -0.08718 -0.00455 -3.12643 3.10572 -0.02835 -0.00934 3.13978 -0.00614 -3.14101 3.11551 -0.01936 -0.00181 -3.13986 3.13201 -0.00604 0.00938 -3.13577 -3.13897 -0.00094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.008254 0.001162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.452692e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 19 20 21 21 22 22 23 24 24 25 25 26 26 27 10 13 10 14 17 21 18 21 20 9 9 11 20 36 23 11 12 28 29 15 16 14 30 31 32 33 17 34 19 35 18 19 37 22 38 39 23 24 25 26 40 27 41 27 42 43 1.4658 1.4807 1.4912 1.4881 1.4186 1.4879 1.4173 1.4889 1.2659 1.2955 1.2886 1.4654 1.3804 1.0227 1.4855 1.5429 1.5285 1.1023 1.1053 1.4229 1.4167 1.5518 1.0998 1.1063 1.1042 1.1037 1.3932 1.092 1.4205 1.0949 1.4121 1.3957 1.0927 1.5239 1.0989 1.1072 1.4205 1.4177 1.413 1.4123 1.0951 1.408 1.093 1.4144 1.095 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 10 10 17 18 11 11 20 6 6 7 1 1 1 2 2 11 8 8 8 10 10 28 10 10 15 1 1 1 14 14 30 2 2 2 13 13 32 12 12 17 12 12 19 3 3 15 4 4 17 16 16 18 5 5 8 3 3 3 4 4 38 20 20 23 9 9 22 22 22 26 23 23 27 24 24 27 25 25 26 1 2 3 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 13 14 21 21 20 36 36 7 23 23 2 11 12 11 12 12 10 28 29 28 29 29 15 16 16 14 30 31 30 31 31 13 32 33 32 33 33 17 34 34 19 35 35 15 18 18 17 19 19 18 37 37 8 22 22 4 38 39 38 39 39 23 24 24 22 25 25 26 40 40 27 41 41 27 42 42 26 43 43 103.818 107.1148 103.8959 103.9752 122.7095 117.0974 119.8678 123.4505 118.22 118.3205 104.9305 106.8382 112.5526 107.12 110.7829 114.0525 110.5675 107.803 111.2478 110.6204 107.4007 109.2125 119.8611 119.0208 120.8824 103.3616 106.937 109.9181 114.0928 111.6279 110.5144 104.5862 109.2361 107.5575 112.5316 112.5388 110.0909 116.8575 120.7998 122.3234 121.4835 119.0835 119.4288 127.6724 110.1489 122.1784 110.153 128.0727 121.7702 116.7585 121.7447 121.4648 124.0694 121.1807 114.4363 106.7473 109.0518 108.7554 108.9761 108.9535 114.1021 125.2599 117.2455 117.2045 120.8403 117.0148 122.1274 121.3953 118.7051 119.89 119.4457 118.6459 121.907 120.1224 119.7076 120.1689 119.7 119.8735 120.4262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D110 D111 13 13 13 10 10 10 14 14 14 10 10 10 21 21 17 17 17 21 21 18 18 18 20 20 20 36 36 36 11 11 36 36 6 6 7 7 1 1 1 2 2 2 12 12 12 1 1 2 2 11 11 10 10 16 16 10 10 15 15 1 1 1 30 30 30 31 31 31 12 12 34 34 12 12 35 35 3 3 15 15 4 4 17 17 5 5 8 8 20 20 24 24 20 20 23 23 9 9 22 22 22 22 40 40 23 23 41 41 24 24 42 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 10 10 10 13 13 13 10 10 10 14 14 14 17 17 21 21 21 18 18 21 21 21 11 11 11 11 11 11 20 20 20 20 23 23 23 23 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 2 11 12 14 30 31 1 11 12 13 32 33 15 18 4 38 39 17 19 3 38 39 10 28 29 10 28 29 5 22 5 22 22 25 22 25 8 28 29 8 28 29 8 28 29 15 16 15 16 15 16 17 34 17 34 19 35 19 35 2 32 33 2 32 33 2 32 33 3 18 3 18 18 37 18 37 4 19 4 19 16 37 16 37 23 24 23 24 9 25 9 25 26 40 26 40 27 41 27 41 27 42 27 42 26 43 26 43 25 43 25 39.1322 152.6482 -81.4232 -38.6913 -159.4171 80.5837 -23.7486 -137.066 97.9706 -0.2627 -120.9379 119.5895 165.8994 -13.9261 21.861 139.453 -95.5511 13.3246 -167.4114 -21.6555 -139.2974 95.6257 -126.1948 -5.1596 114.556 47.2383 168.2735 -72.0109 -6.4458 179.937 -179.7035 6.6793 -175.3566 6.1358 5.6936 -172.8139 -171.1616 69.4909 -49.6123 -59.1441 -178.4916 62.4052 63.8164 -55.5311 -174.6343 139.5818 -45.9459 22.4519 -163.0758 -98.4915 75.9808 171.9273 -6.5116 -2.4403 179.1209 -173.1879 6.0644 1.2262 -179.5215 23.7544 142.213 -92.6998 139.4897 -102.0518 23.0355 -94.3351 24.1235 149.2107 -178.5456 1.2609 -0.1325 179.674 1.2361 179.207 -178.0137 -0.0427 0.3897 -178.9289 -179.4472 1.2343 178.3641 0.387 -2.4485 179.5744 74.568 -99.0516 -111.6112 74.7692 8.6578 -172.9123 -177.7203 0.7096 173.8809 -4.9923 -0.2631 -179.1363 177.9531 -1.6165 -0.5338 179.8966 -0.3507 -179.9658 178.5093 -1.1057 -0.1061 -179.9032 179.4489 -0.3482 0.5388 -179.6652 -179.8479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.20179999999976 AuxInfo=1/0/N:26,27,24,25,16,19,13,14,15,11,21,12,22,23,18,17,20,10,8,9,5,6,7,4,3,1,2/E:(7,8)(22,23)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:43OOOOO1O1O1NNCCC3CCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s1s2;s8s10;s10;s1;s2s13;s12;s12;s3s15;s4s17;s16s18;s5s8;s3s4;s20;s9s22;s22;s23;s24;s25s26;s11;s11;s13;s13;s14;s14;s15;s16;s8;s19;s21;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.295373 0.000000 6.009318 5.114733 0.000000 6.326898 6.276685 2.372941 0.000000 4.878682 4.991166 6.530674 6.645171 0.000000 7.527032 6.814284 4.461111 4.733487 4.631796 0.000000 5.376436 4.875202 3.752451 4.044221 3.119379 2.162081 0.000000 3.713760 2.958224 5.527324 6.354166 2.295591 4.972090 3.160194 0.000000 6.476968 5.758245 4.328359 4.782492 3.544082 1.220605 1.216932 3.756672 0.000000 1.444456 1.445796 4.996780 5.632523 4.031640 6.270820 4.159887 2.505551 5.196600 0.000000 2.379225 2.409787 5.886544 6.450295 2.813911 6.026649 3.976004 1.475647 4.842852 1.542916 0.000000 2.431581 2.440384 3.706327 4.122769 4.195408 5.373204 3.316827 3.059377 4.465946 1.510787 2.590641 0.000000 1.448907 2.371160 6.284454 6.844182 6.213435 8.486321 6.395339 4.731890 7.477105 2.357402 3.541919 3.205748 0.000000 2.372095 1.449319 5.733917 6.816799 6.273499 8.075678 6.122900 4.361441 7.074811 2.359326 3.555826 3.213019 1.535568 0.000000 3.623969 2.754995 2.484523 3.607947 4.879515 4.869463 3.133508 3.494404 4.112166 2.520087 3.531233 1.418892 4.037557 3.552028 0.000000 2.870289 3.708865 4.131472 3.703413 4.304970 5.512406 3.518057 3.894668 4.734780 2.505926 3.291035 1.393663 3.822596 4.280900 2.461652 0.000000 4.710126 4.118302 1.391175 2.304986 5.502261 4.445871 3.101682 4.537009 4.004841 3.751755 4.681711 2.364997 5.132407 4.783301 1.373963 2.757328 0.000000 4.957851 4.995997 2.308418 1.386949 5.584658 4.610247 3.314592 5.149085 4.303308 4.262791 5.111639 2.752546 5.550651 5.576972 2.454383 2.366972 1.429193 0.000000 4.237028 4.875217 3.613756 2.483980 5.066367 5.173811 3.550587 4.920907 4.686494 3.824439 4.580632 2.453592 5.030916 5.406867 2.893775 1.414467 2.455677 1.376611 0.000000 4.731569 4.293902 5.876655 6.406158 1.216057 4.214460 2.669568 1.393348 3.020357 3.615108 2.486787 3.810565 5.910683 5.683387 4.222827 4.287649 4.957467 5.338305 5.077578 0.000000 6.907084 6.361809 1.465591 1.466156 7.145092 4.564784 4.231175 6.543774 4.736534 6.019928 6.860709 4.582818 7.274562 6.937562 3.628969 4.585638 2.280642 2.280323 3.631548 6.674042 0.000000 6.056536 5.190848 6.024641 6.811809 2.399449 3.584486 2.810569 2.436980 2.523098 4.797841 3.824135 4.834861 7.109844 6.636716 4.846038 5.418288 5.414629 5.949640 5.984790 1.514571 6.818066 0.000000 6.785825 5.845194 5.414491 6.179556 3.300255 2.312692 2.320240 3.430550 1.486065 5.456162 4.778354 5.114437 7.789992 7.263298 4.835675 5.604866 5.065625 5.566827 5.848692 2.569911 6.043270 1.402466 0.000000 6.870043 5.857976 7.223631 8.176302 3.250677 4.722587 4.200945 3.172218 3.794036 5.666107 4.532327 5.965889 7.856504 7.287579 5.981049 6.652797 6.668668 7.300692 7.326257 2.490952 8.100843 1.400510 2.416134 0.000000 8.115733 6.985357 6.186247 7.097512 4.559889 2.709700 3.552458 4.663363 2.472597 6.751779 6.077773 6.412939 9.052697 8.399615 5.965953 6.948852 6.096236 6.665762 7.096084 3.851339 6.760676 2.439845 1.404657 2.800889 0.000000 8.176549 6.984406 7.812478 8.886305 4.517912 4.927870 4.983177 4.465485 4.274014 6.912371 5.876030 7.101924 9.099521 8.409140 6.918108 7.811782 7.474649 8.164201 8.350512 3.790061 8.644728 2.428210 2.788729 1.398536 2.419805 0.000000 8.729326 7.485864 7.355912 8.411603 5.052497 4.101472 4.725857 5.078592 3.760656 7.384792 6.537166 7.295297 9.640002 8.913724 6.913187 7.940572 7.227865 7.889469 8.251651 4.322689 8.050118 2.810842 2.420235 2.425837 1.395376 1.399050 0.000000 2.601014 3.376101 6.300220 6.459498 2.385501 6.093095 4.038576 2.145156 4.950840 2.187464 1.120680 2.902970 3.986767 4.358424 4.062653 3.107585 5.016059 5.138715 4.360557 2.576410 7.081308 4.076884 5.002849 4.866416 6.358571 6.243255 6.881724 0.000000 2.601465 2.589662 6.827887 7.511433 3.480745 6.998759 5.016360 2.119870 5.792460 2.175087 1.116738 3.522286 3.546627 3.539775 4.416450 4.265911 5.657654 6.159471 5.611812 3.173842 7.879196 4.408138 5.527005 4.815511 6.738763 6.157544 7.002296 1.796256 0.000000 2.029305 3.123713 7.381683 7.899147 6.714339 9.405088 7.286362 5.314025 8.349036 3.153898 4.021035 4.196893 1.101941 2.231756 5.099026 4.719850 6.219214 6.594692 5.974465 6.492683 8.369554 7.744286 8.553819 8.368925 9.816916 9.645574 10.306100 4.389177 3.744124 0.000000 2.062535 3.130829 6.092170 6.436995 6.801491 8.703461 6.651687 5.464586 7.789510 2.968469 4.312524 3.339007 1.102514 2.221350 4.105451 3.701684 4.973718 5.232948 4.708688 6.554028 6.943941 7.749705 8.288440 8.619118 9.565860 9.843943 10.272730 4.622988 4.497762 1.814018 0.000000 3.134508 2.063316 5.168816 6.394448 6.890895 8.067662 6.238107 4.957593 7.176264 2.973499 4.332914 3.353455 2.220962 1.102326 3.327021 4.425690 4.394484 5.280418 5.328677 6.232016 6.380392 7.060230 7.499872 7.794014 8.578524 8.825656 9.183541 5.127134 4.490829 3.036880 2.421390 0.000000 3.120605 2.030112 6.627189 7.860886 6.799230 8.806446 6.900030 4.777360 7.766389 3.153436 4.036811 4.204081 2.231080 1.101748 4.483903 5.309646 5.757007 6.629393 6.476729 6.156360 7.899256 7.038251 7.775462 7.498123 8.838333 8.583150 9.199743 4.917636 3.729509 2.451974 3.038780 1.814344 0.000000 3.938305 2.397678 2.828464 4.472527 5.237494 5.201386 3.629654 3.463994 4.410832 2.735457 3.676581 2.189516 4.132677 3.250860 1.087233 3.445329 2.167969 3.455947 3.980865 4.379349 4.196195 4.820326 4.873852 5.781747 5.876311 6.638636 6.681777 4.450092 4.383186 5.145518 4.361303 2.962289 4.008724 0.000000 2.605176 4.062175 5.223340 4.622785 4.243691 6.231978 4.203223 4.132306 5.398391 2.695375 3.239456 2.153730 3.742259 4.530100 3.442855 1.092568 3.849668 3.358978 2.162417 4.474926 5.620834 5.784369 6.150472 6.942810 7.537774 8.190408 8.449966 2.758600 4.090188 4.447900 3.662122 4.869732 5.492990 4.336117 0.000000 4.013761 2.639623 5.108365 6.301093 3.201717 4.943343 3.289409 1.017690 3.781782 2.664518 2.126698 3.138371 4.775212 4.085473 3.183524 4.228355 4.285074 5.154470 5.172391 2.115147 6.271114 2.616856 3.414947 3.256351 4.505084 4.373499 4.897605 3.019434 2.622589 5.431232 5.502702 4.546231 4.439251 2.864150 4.660398 0.000000 4.905866 5.843489 4.470245 2.817991 5.532502 5.673381 4.234693 5.743353 5.303629 4.693850 5.334007 3.440212 5.745912 6.308383 3.979557 2.188450 3.451752 2.162344 1.085805 5.745954 4.188177 6.684997 6.520720 8.038530 7.754737 9.063984 8.940466 4.921871 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3.646173 4.614490 2.289080 2.290099 3.653767 6.195326 0.000000 6.098460 4.997783 5.669639 6.626356 2.433621 3.681573 2.828734 2.443020 2.527450 4.768512 3.836926 4.828737 7.032995 6.485820 4.663643 5.527140 5.185035 5.821620 6.023642 1.523926 6.288254 0.000000 6.946438 5.772953 5.097965 6.068215 3.293324 2.388544 2.384008 3.534932 1.485504 5.547281 4.879037 5.235336 7.777407 7.234510 4.766640 5.839018 4.926126 5.542853 6.013113 2.615233 5.525479 1.420484 0.000000 6.836049 5.580104 6.883928 8.008897 3.345297 4.810897 4.239522 3.140941 3.800057 5.580494 4.512790 5.925748 7.740943 7.031853 5.787807 6.734546 6.448472 7.179691 7.356360 2.512077 7.597820 1.417739 2.422627 0.000000 8.264429 6.898571 5.908290 7.038294 4.563701 2.745411 3.633862 4.773424 2.471842 6.842838 6.181603 6.548839 9.023027 8.345115 5.930569 7.202338 6.004597 6.690535 7.298643 3.904873 6.282290 2.479724 1.412971 2.820826 0.000000 8.165007 6.727955 7.507054 8.773616 4.598417 5.005728 5.052771 4.479326 4.287542 6.862926 5.888355 7.110228 8.984277 8.160199 6.776644 7.945932 7.307428 8.102906 8.443186 3.829563 8.171370 2.467902 2.803445 1.412262 2.440632 0.000000 8.805369 7.319641 7.082156 8.348496 5.097366 4.153359 4.812792 5.155018 3.771749 7.417032 6.607230 7.382521 9.568866 8.762972 6.842346 8.151514 7.119019 7.893031 8.420305 4.377768 7.593772 2.860693 2.436212 2.449503 1.408034 1.414439 0.000000 2.750979 3.413586 6.082166 6.232305 2.428083 6.220864 4.026512 2.085757 4.996978 2.189435 1.102325 2.811746 4.148910 4.449505 3.906595 3.019434 4.807900 4.923378 4.195152 2.552796 6.720929 4.058839 5.030190 4.861097 6.393180 6.255456 6.913776 0.000000 2.538521 2.664248 6.827593 7.461821 3.566199 7.217574 5.160769 2.131437 5.942266 2.149909 1.105259 3.496248 3.690380 3.593047 4.422991 4.206226 5.638736 6.097575 5.530536 3.197945 7.754883 4.442163 5.638947 4.818165 6.857592 6.188921 7.090666 1.799603 0.000000 2.085907 3.305117 7.281456 7.759971 7.135629 9.620191 7.504010 5.545882 8.562440 3.250331 4.354772 4.079263 1.099819 2.238545 4.992936 4.554946 6.093290 6.431688 5.778497 6.765221 8.299601 7.939686 8.766468 8.563768 10.015712 9.830700 10.499594 4.810702 4.193241 0.000000 2.128984 2.967249 5.660524 6.077698 6.690422 8.409194 6.387335 5.186543 7.488487 2.738139 4.203355 2.870117 1.106292 2.213022 3.601476 3.312965 4.509181 4.817552 4.321015 6.284906 6.624386 7.371552 7.941517 8.226985 9.193900 9.436420 9.877481 4.599210 4.498313 1.812806 0.000000 3.287379 2.125161 5.611727 6.907053 7.032939 8.284588 6.561602 4.949089 7.365759 3.145354 4.457114 3.619633 2.222700 1.104158 3.653459 4.750307 4.819544 5.726826 5.723579 6.227035 6.936549 6.936790 7.517315 7.524254 8.549061 8.546116 9.021139 5.305705 4.586914 2.889795 2.420812 0.000000 2.936303 2.103257 6.959199 8.131875 6.811044 8.977227 7.108138 4.687774 7.891291 3.118813 3.998692 4.244994 2.222477 1.103749 4.675814 5.330064 6.007693 6.822473 6.564849 6.063068 8.247277 6.895095 7.775778 7.239520 8.828193 8.347473 9.086111 4.911447 3.686071 2.457329 3.094363 1.809616 0.000000 4.008910 2.445874 2.851053 4.500761 5.054968 5.105297 3.610798 3.365001 4.299161 2.773190 3.663731 2.192763 4.016888 3.367069 1.091978 3.460969 2.181825 3.454482 3.980978 4.158683 4.202431 4.542558 4.694442 5.484977 5.722120 6.382072 6.490463 4.325310 4.439955 5.099892 3.887555 3.211623 4.257832 0.000000 2.667870 4.129632 5.277834 4.684914 4.466775 6.727236 4.530907 4.227670 5.804947 2.719717 3.261958 2.171146 3.616266 4.585681 3.452840 1.094919 3.874760 3.395600 2.178297 4.664492 5.650372 5.999487 6.480938 7.124829 7.880576 8.417741 8.750980 2.774941 4.020123 4.294670 3.390983 5.139829 5.424680 4.354141 0.000000 4.014709 2.513288 5.228504 6.473948 3.240434 5.253857 3.628650 1.022723 4.038824 2.692039 2.135133 3.287807 4.721893 3.984111 3.316985 4.424363 4.431937 5.318645 5.362853 2.087490 6.286548 2.572618 3.558244 3.074169 4.636796 4.263611 4.925537 2.991146 2.597734 5.595030 5.213551 4.506093 4.327677 2.938931 4.853943 0.000000 5.031287 5.933741 4.495752 2.846019 5.507874 6.080522 4.393956 5.766667 5.600894 4.736256 5.298565 3.471289 5.635342 6.451853 3.981693 2.201148 3.448097 2.175843 1.092704 5.789222 4.202607 6.791077 6.749193 8.139844 8.025521 9.230691 9.182079 4.783027 6.258441 6.405563 5.023610 6.670980 7.453439 5.073663 2.533485 6.312370 0.000000 7.914184 7.255194 2.118691 2.118588 7.647942 4.750039 4.787864 7.313567 5.150072 6.955509 7.699605 5.513787 7.950000 7.892363 4.487917 5.508999 3.151679 3.150836 4.489768 7.264381 1.098906 7.293989 6.466983 8.567029 7.099414 9.061080 8.404277 7.763885 8.743551 8.972720 7.235267 7.492808 8.937806 4.952421 6.537471 7.243712 4.943984 0.000000 7.483536 6.793944 2.121134 2.124534 6.154510 2.973434 3.213974 6.167441 3.435839 6.354104 6.750879 4.996339 7.835029 7.732020 4.067128 5.002693 2.836752 2.840772 4.085657 5.845752 1.107240 5.765685 4.835202 7.071279 5.488143 7.540745 6.850745 6.723789 7.830491 8.902130 7.317070 7.551364 8.721318 4.569785 5.999946 6.207359 4.585967 1.851304 0.000000 6.541216 5.404704 7.528889 8.614786 3.422087 5.788574 4.914054 3.033133 4.688589 5.428672 4.218842 6.042668 7.487898 6.790871 6.106503 6.871132 6.939834 7.654158 7.669904 2.672502 8.320750 2.168103 3.416085 1.095111 3.915798 2.176050 3.440625 4.611289 4.282048 8.207837 8.102315 7.400295 6.856932 5.789219 7.122702 3.025603 8.446057 9.314860 7.880610 0.000000 8.967289 7.606810 5.823275 6.898039 5.346980 2.360512 3.915980 5.640749 2.637158 7.532767 7.003875 7.049393 9.667129 9.015687 6.297640 7.623208 6.141470 6.771928 7.524513 4.772626 6.015706 3.453092 2.161449 3.913250 1.092998 3.444955 2.191811 7.172459 7.758945 10.697451 9.731680 9.125312 9.575056 6.137974 8.377183 5.498127 8.204069 6.727255 5.126443 5.008212 0.000000 8.831714 7.355069 8.512589 9.843844 5.420603 6.075211 6.126183 5.217293 5.382446 7.592378 6.564369 7.986319 9.630672 8.735039 7.693641 8.869235 8.306705 9.139072 9.444991 4.684112 9.229731 3.453367 3.898404 2.173986 3.434508 1.094991 2.180904 6.978887 6.708324 10.415511 10.165158 9.145715 8.798550 7.227837 9.289432 4.953536 10.241607 10.104788 8.614942 2.500713 4.357587 0.000000 9.864584 8.298557 7.834961 9.159268 6.162729 4.794549 5.769670 6.228311 4.642182 8.467558 7.685022 8.412466 10.583868 9.717371 7.794129 9.193062 8.007563 8.803375 9.406037 5.471386 8.302477 3.955099 3.429370 3.443367 2.171488 2.183172 1.094409 8.007126 8.142497 11.517409 10.883451 9.922860 10.015464 7.395471 9.820196 5.945567 10.160983 9.035169 7.516532 4.347395 2.530935 2.518968 0.000000 0.2474621 0.1675166 0.1171814 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= 288 289 289 289 289 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 98518 LenC2= 16209 LenP2D= 50566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.08D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 290 291 291 291 291 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1329.28647788587 -1329.35295433941 -0.066476453536 -1328.96573439437 0.387219945034 -1329.08556416582 -0.119829771446 -1329.78006127443 -0.694497108611 -1329.74533616709 0.034725107337 -1329.69641601591 0.048920151182 -1329.79562573221 -0.099209716300 -1329.80258909766 -0.006963365445 -1329.80298476969 -0.000395672028 -1329.80302069209 -0.000035922400 -1329.80315971897 -0.000139026880 -1329.80316473266 -0.000005013697 -1329.80316207490 0.000002657762 -1329.80316541367 -0.000003338768 -1329.80316575116 -0.000000337486 -1329.80316578310 -0.000000031950 -1329.80316578446 -0.000000001357 -1329.80316578455 -0.000000000085 -1329.80316578466 -0.000000000118 -1329.80316578 20 1.325287779615e+03 -8.247854076093e+03 3.024655257625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 939524096 MDV= 939336371 LenX= 939336371 LenY= 939244726 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. -2.14952861e-01 -8.79184695e-01 -2.01379296e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 8 8 8 7 7 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 -0.005125060 -0.009440643 0.022230919 -0.022534679 -0.001931301 -0.009645737 -0.003312047 0.000965164 -0.015128210 0.004984249 0.013653517 0.009161989 0.001639602 -0.002681466 0.070340140 -0.026503261 0.092656763 0.000348971 0.088289074 -0.035241474 0.020579593 0.008627054 0.001251677 0.012530768 -0.053487432 -0.047433911 -0.017557569 -0.006475569 -0.001604605 0.007194028 -0.004905854 -0.006988869 0.006908892 -0.004485709 -0.004903352 -0.008602487 0.013088100 -0.002877581 0.006560069 0.001630718 -0.000304241 -0.015114224 -0.000042008 -0.005794694 0.000130605 0.003141467 -0.000193748 0.013224225 0.006391275 0.005848537 0.018749371 -0.005743567 -0.010231482 -0.016961460 0.001406778 -0.004768887 0.005848915 0.003285691 -0.003139679 -0.067821808 -0.001210664 0.006343513 -0.001647865 0.015313206 0.000059736 0.002849260 -0.012589481 -0.002180212 -0.003245815 -0.001936492 -0.008302073 0.000194629 0.001159204 0.014848152 -0.000121576 -0.008352621 -0.009267205 -0.002749612 -0.008695202 0.004613948 -0.004336322 -0.004404133 0.003287588 -0.011691592 0.004612803 0.006555765 -0.000261677 0.004465017 -0.000155701 -0.004844156 0.004788974 -0.001192294 -0.005860630 0.007325273 -0.001821941 -0.001405676 0.006422922 -0.000757048 -0.001379753 -0.000781873 -0.001072075 -0.002636996 0.000187746 -0.001711016 0.000101909 -0.004705252 0.000261351 -0.003737072 0.001354364 0.002393695 0.003533812 -0.001818203 0.007555861 -0.002562566 -0.000275721 0.006768201 -0.002772891 0.001142250 -0.000740927 0.000592403 0.001518500 -0.001892204 0.000754814 -0.001570803 -0.001495624 -0.000599391 -0.001818638 0.001060782 -0.001150227 0.092656763 0.017459816 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1329.83384186485 -1329.83391582645 -0.000073961599 -1329.83390805921 0.000007767233 -1329.83391664021 -0.000008580995 -1329.83391665093 -0.000000010723 -1329.83391684142 -0.000000190489 -1329.83391685731 -0.000000015890 -1329.83391685787 -0.000000000555 -1329.83391685793 -0.000000000067 -1329.83391685793 0.000000000000 -1329.83391686 10 1.323851530220e+03 -8.224535883654e+03 3.013932460857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 939524096 MDV= 939336371 LenX= 939336371 LenY= 939244726 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804825 -18.802675 -18.802616 -18.801539 -18.786434 -18.781656 -18.739961 -14.211905 -14.035020 -10.016770 -10.014684 -10.006246 -9.986215 -9.963359 -9.963050 -9.962969 -9.962266 -9.958211 -9.944088 -9.944058 -9.942188 -9.941309 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0.149973 0.151620 0.161414 0.166472 0.172836 0.175839 0.178550 0.185778 0.189936 0.192566 0.203915 0.204931 0.213627 0.220313 0.222042 0.228419 0.231958 0.237743 0.242148 0.245141 0.251813 0.255291 0.257929 0.262701 0.263771 0.274160 0.280155 0.286628 0.296697 0.298876 0.304275 0.309502 0.314646 0.320225 0.326660 0.327952 0.334075 0.341871 0.346481 0.347853 0.355419 0.360334 0.362735 0.368723 0.372025 0.372666 0.376988 0.384908 0.392662 0.398689 0.403129 0.410002 0.413056 0.419621 0.422523 0.431936 0.439048 0.443951 0.458236 0.470938 0.476397 0.489400 0.492090 0.498546 0.503431 0.508698 0.517644 0.521882 0.538021 0.550543 0.553872 0.569211 0.586550 0.592364 0.598356 0.606825 0.616855 0.621986 0.635230 0.641908 0.645171 0.664995 0.672775 0.678102 0.697853 0.706939 0.708007 0.724054 0.734567 0.751212 0.756024 0.767959 0.781624 0.801879 0.808151 0.825878 0.829416 0.838229 0.851010 0.857941 0.872649 0.876999 0.888668 0.896011 0.901673 0.915869 0.928116 0.933539 0.945136 0.960346 0.964767 0.975641 0.978251 0.986780 0.998395 1.006934 1.014349 1.038963 1.044123 1.065008 1.089576 1.100006 1.108793 1.118721 1.120153 1.134727 1.144083 1.149658 1.162897 1.181316 1.182400 1.189073 1.197300 1.210603 1.215470 1.248971 1.274631 1.317208 1.357104 1.369057 1.386251 1.452281 1.467828 1.509730 1.613152 1.717832 1.738110 1.771978 1.783599 1.806710 1.817433 22.267419 22.298192 22.465591 22.478517 22.499854 22.530636 22.545435 22.564042 22.568696 22.577430 22.599914 22.630059 22.632636 22.654102 22.669622 22.722482 22.746664 22.787809 31.351022 31.479875 41.458457 41.534559 41.550151 41.558400 41.562159 41.568226 41.578498 29.115942 29.116363 29.116391 29.116923 29.116524 29.117247 29.117288 22.046571 22.045398 15.959507 15.956393 15.959351 15.953842 15.953390 15.959053 15.953733 15.957960 15.953224 15.954081 15.955461 15.954575 15.955675 15.956074 15.953964 15.954791 15.953627 15.954998 2.495442 2.302875 2.245392 2.682195 2.595841 2.815466 2.764757 2.118102 1.592301 1.574023 1.816535 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2.733698 3.229869 3.015643 3.005602 3.756552 3.220779 3.125828 3.492855 4.815895 5.204899 5.357821 5.437295 5.409857 5.365958 5.376411 57.408618 57.404810 57.401338 57.399234 57.409255 57.411675 57.403862 57.399450 57.382756 57.404834 57.401862 57.391568 57.396329 57.397988 57.398195 57.400801 57.383917 57.385681 80.066908 80.073743 105.850693 105.844699 105.841251 105.839879 105.840349 105.841918 105.840476 1.323851530220D+03 PT20950.400S 2018-03-25T17:20:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O O O N N 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 -0.258329 -0.286147 -0.260044 -0.248408 -0.203548 -0.187860 -0.152963 -0.357887 0.034923 0.064796 -0.375576 0.503659 -0.324546 -0.325088 -0.519333 -0.384464 0.214227 0.185650 -0.334944 0.161886 -0.219716 0.202840 0.159891 -0.337826 -0.363214 -0.224840 -0.203405 0.257249 0.234486 0.232135 0.225079 0.224832 0.231082 0.288059 0.256935 0.323583 0.253655 0.234656 0.243886 0.264270 0.281979 0.243734 0.244645 0.00000 -18.78166 -18.73996 -14.21190 -14.03502 -10.01677 -10.01468 -10.00625 -9.98622 -9.96336 -9.96305 -9.96297 -9.96227 -9.95821 -9.94409 -9.94406 -9.94219 -9.94131 -9.94026 -9.91469 -9.91050 -9.91025 -9.90621 -1.11208 -1.02103 -0.99893 -0.95765 -0.95194 -0.93655 -0.90971 -0.85420 -0.82457 -0.78563 -0.74730 -0.73632 -0.71965 -0.68650 -0.68336 -0.66274 -0.64619 -0.61732 -0.59268 -0.58584 -0.57348 -0.55925 -0.55669 -0.53910 -0.53155 -0.51052 -0.48431 -0.47141 -0.46852 -0.46281 -0.46166 -0.45962 -0.45785 -0.45056 -0.44479 -0.43548 -0.43260 -0.42286 -0.41643 -0.40958 -0.39965 -0.39548 -0.38586 -0.37240 -0.36916 -0.36618 -0.35954 -0.35622 -0.34814 -0.34624 -0.34434 -0.34032 -0.33106 -0.32186 -0.31221 -0.30468 -0.29509 -0.29239 -0.27259 -0.27096 -0.26683 -0.26235 -0.26080 -0.24023 -0.23518 -0.23069 -0.22138 -0.21606 -0.21109 -0.17959 -0.14101 -0.07388 -0.05605 -0.03707 -0.03324 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0.89601 0.90167 0.91587 0.92812 0.93354 0.94514 0.96035 0.96477 0.97564 0.97825 0.98678 0.99840 1.00693 1.01435 1.03896 1.04412 1.06501 1.08958 1.10001 1.10879 1.11872 1.12015 1.13473 1.14408 1.14966 1.16290 1.18132 1.18240 1.18907 1.19730 1.21060 1.21547 1.24897 1.27463 1.31721 1.35710 1.36906 1.38625 1.45228 1.46783 1.50973 1.61315 1.71783 1.73811 1.77198 1.78360 1.80671 1.81743 22.26742 22.29819 22.46559 22.47852 22.49985 22.53064 22.54544 22.56404 22.56870 22.57743 22.59991 22.63006 22.63264 22.65410 22.66962 22.72248 22.74666 22.78781 31.35102 31.47987 41.45846 41.53456 41.55015 41.55840 41.56216 41.56823 41.57850 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 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43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13244 0.85923 0.94842 0.93714 1.02289 1.25083 1.12323 0.22013 0.40089 0.35912 1.13241 0.85932 0.94291 0.93092 1.08188 1.29256 1.02713 0.34219 0.42725 0.26816 1.13242 0.85924 0.95410 0.91225 1.31484 0.95256 1.13643 0.46718 0.17364 0.36758 1.13242 0.85924 0.95496 0.91159 1.23064 1.02636 1.14581 0.39538 0.26842 0.33476 1.13254 0.85914 0.97622 0.86482 1.22343 1.11875 1.02730 0.42686 0.39872 0.20771 1.13276 0.85884 0.98908 0.93423 1.30128 0.90586 1.08003 0.43198 0.20867 0.38271 1.13277 0.85877 0.99033 0.95618 0.94045 1.32201 1.02120 0.20539 0.41124 0.33994 1.15916 0.83115 0.82665 0.70292 1.01088 1.11162 0.98962 0.21068 0.35141 0.15441 1.15966 0.83046 0.89324 0.65522 0.97151 0.97015 0.96781 0.13644 0.10639 0.28396 1.17464 0.81360 0.75434 0.56506 0.82712 0.87799 0.72655 0.02975 0.09306 0.05074 1.17427 0.81412 0.73216 0.65750 0.78240 0.93021 0.94151 0.03010 0.17613 0.15717 1.17434 0.81393 0.74897 0.41256 0.82323 0.88060 0.90061 0.15666 -0.17929 -0.19873 1.17442 0.81413 0.74903 0.62117 0.85826 0.98228 0.74815 0.11604 0.21848 0.06151 1.17444 0.81418 0.74911 0.60369 0.72692 0.93621 0.91609 0.06983 0.17846 0.12540 1.17430 0.81400 0.74486 0.57017 0.81296 0.89897 0.92887 0.25277 0.07855 0.23119 1.17436 0.81405 0.74791 0.56777 0.79700 0.91697 0.90219 0.22374 0.09841 0.13520 1.17438 0.81388 0.77245 0.31716 0.84634 0.88749 0.82767 0.16895 -0.06011 0.02207 1.17439 0.81392 0.77356 0.32514 0.86139 0.75366 0.94443 0.18272 -0.02387 0.00345 1.17432 0.81413 0.74712 0.54712 0.81726 0.90933 0.90744 0.23091 0.03485 0.14919 1.17450 0.81395 0.78792 0.26552 0.84898 0.77913 0.86514 0.09681 0.14273 0.04381 1.17462 0.81396 0.77659 0.62979 0.93404 0.82684 0.73071 0.16475 0.07466 0.08987 1.17436 0.81382 0.75637 0.44677 0.90262 0.90580 0.78820 0.02418 -0.14335 0.14581 1.17439 0.81381 0.76182 0.43128 0.85170 0.86016 0.85790 -0.03592 -0.08084 0.15226 1.17439 0.81402 0.75498 0.55139 0.87750 0.94387 0.78937 0.03391 0.19550 0.19232 1.17439 0.81400 0.75673 0.56593 0.87025 0.97101 0.77159 0.09053 0.14945 0.19718 1.17444 0.81411 0.76036 0.52914 0.89427 0.92955 0.77074 0.10661 0.05322 0.18993 1.17441 0.81414 0.75650 0.53877 0.90604 0.91089 0.78979 0.14449 -0.04724 0.21555 0.50419 0.23083 0.50990 0.24411 0.51446 0.24458 0.51316 0.25557 0.51419 0.26444 0.51605 0.25975 0.50899 0.20924 0.51304 0.23043 0.48937 0.17974 0.51106 0.23920 0.51542 0.24851 0.51028 0.23527 0.51308 0.22528 0.50584 0.20594 0.51401 0.24348 0.51365 0.24194 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O O O N N 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 -0.254317 -0.304722 -0.270253 -0.259588 -0.235488 -0.225433 -0.178289 -0.348514 0.025170 0.087162 -0.395561 0.467114 -0.343470 -0.294322 -0.506645 -0.377609 0.229744 0.191224 -0.331667 0.181511 -0.215853 0.185420 0.213439 -0.327250 -0.361078 -0.222375 -0.203345 0.264982 0.245987 0.240956 0.231270 0.221374 0.224191 0.281771 0.256530 0.330891 0.249744 0.236070 0.254446 0.261640 0.288220 0.242507 0.244417 0.00000 -4.44739025e-01 -1.37068318e+00 -1.97844151e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1304 -3.4839 -5.0287 6.2212 -124.2792 -146.0311 -161.0256 -3.8227 7.4857 4.5735 19.4994 -2.2525 -17.2469 -3.8227 7.4857 4.5735 -111.2532 -2.7003 13.7677 7.4000 -56.3663 -61.0515 21.0293 4.6590 -34.9241 15.1125 -5985.8383 -3991.8393 -1114.5832 48.2896 120.3249 214.3968 -84.2739 -23.5476 35.9614 -1708.0153 -1277.9684 -890.6117 78.2404 -115.6703 26.6641 0 -1329.8339169 4.188E-9 8.585E-6 14.497332,-1.6746476,-12.8226845,-2.8420867,5.5653981,3.4002686 C01 [X(C18H16N2O7)] -0.444739 -1.3706832 -1.9784415 @ 0.000012351 0.000009189 0.000006206 0.000005758 -0.000008919 0.000010757 -0.000004859 0.000000904 -0.000016805 0.000008500 0.000010387 0.000008315 0.000005698 -0.000008769 -0.000027005 -0.000008292 0.000026216 0.000002494 0.000003463 0.000009885 0.000000537 -0.000001405 0.000024737 -0.000000597 0.000013138 -0.000032829 0.000003081 -0.000006161 0.000007854 -0.000030900 -0.000018831 -0.000010089 0.000000486 0.000002167 -0.000005702 0.000007020 -0.000002430 -0.000006924 -0.000000028 -0.000011921 0.000007194 0.000004242 -0.000002028 -0.000004295 0.000002573 0.000006101 0.000001462 -0.000001050 0.000000109 -0.000006273 0.000004307 -0.000006463 -0.000000231 0.000000081 -0.000002723 -0.000012907 -0.000000063 0.000002714 -0.000009549 0.000038277 0.000007907 0.000001370 0.000001495 -0.000005730 0.000010868 -0.000007092 -0.000002218 -0.000003938 0.000000913 -0.000003650 0.000001792 0.000000217 -0.000003302 0.000001010 -0.000001289 0.000002259 -0.000003184 0.000005089 0.000004229 0.000011027 0.000002711 -0.000000200 -0.000003217 -0.000001316 0.000001339 -0.000003848 0.000007083 -0.000003064 -0.000003985 -0.000002030 0.000002472 -0.000005307 -0.000005706 0.000001262 0.000001628 -0.000006477 -0.000004275 0.000001629 -0.000011930 0.000000906 0.000002468 -0.000004129 0.000001342 -0.000002935 -0.000001959 0.000001345 -0.000002032 -0.000003343 0.000002901 -0.000002253 0.000000618 0.000000170 -0.000002094 0.000003531 0.000002771 -0.000004257 0.000000920 -0.000001063 0.000002326 0.000002879 0.000001217 0.000003686 0.000003654 -0.000001693 0.000004124 0.000001738 0.000000192 0.000003779 0.000002494 356.20179999999976 AuxInfo=1/0/N:26,27,24,25,16,19,13,14,15,11,21,12,22,23,18,17,20,10,8,9,5,6,7,4,3,1,2/E:(7,8)(22,23)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:43OOOOO1O1O1NNCCC3CCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s1s2;s8s10;s10;s1;s2s13;s12;s12;s3s15;s4s17;s16s18;s5s8;s3s4;s20;s9s22;s22;s23;s24;s25s26;s11;s11;s13;s13;s14;s14;s15;s16;s8;s19;s21;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000278261 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H16N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.20179999999976 0 1 AuxInfo=1/0/N:26,27,24,25,16,19,13,14,15,11,21,12,22,23,18,17,20,10,8,9,5,6,7,4,3,1,2/E:(7,8)(22,23)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:43OOOOO1O1O1NNCCC3CCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s1s2;s8s10;s10;s1;s2s13;s12;s12;s3s15;s4s17;s16s18;s5s8;s3s4;s20;s9s22;s22;s23;s24;s25s26;s11;s11;s13;s13;s14;s14;s15;s16;s8;s19;s21;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32282.inp" -scrdir="/scratch/" chk=000278261-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 000278261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000238 0.000056 0.088480 0.026371 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.234323e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2556.9179374806 302 712 302 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.20179999999976 AuxInfo=1/0/N:26,27,24,25,16,19,13,14,15,11,21,12,22,23,18,17,20,10,8,9,5,6,7,4,3,1,2/E:(7,8)(22,23)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:43OOOOO1O1O1NNCCC3CCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s1s2;s8s10;s10;s1;s2s13;s12;s12;s3s15;s4s17;s16s18;s5s8;s3s4;s20;s9s22;s22;s23;s24;s25s26;s11;s11;s13;s13;s14;s14;s15;s16;s8;s19;s21;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344944 0.000000 6.162803 5.212730 0.000000 6.508357 6.398602 2.388989 0.000000 5.077078 4.995929 6.168025 6.330421 0.000000 7.860008 6.892264 4.097076 4.660677 4.693819 0.000000 5.655749 5.008982 3.491848 3.872624 2.989850 2.275819 0.000000 3.717089 2.853307 5.406764 6.278657 2.337935 5.178446 3.313302 0.000000 6.741488 5.798502 4.006982 4.683066 3.502520 1.295524 1.288616 3.898063 0.000000 1.465807 1.491243 5.067556 5.710247 4.102540 6.507821 4.367089 2.473190 5.376037 0.000000 2.416482 2.441103 5.833626 6.390311 2.890182 6.245362 4.119368 1.465426 4.992375 1.542906 0.000000 2.490657 2.485472 3.761517 4.190446 4.205450 5.633683 3.529024 3.053963 4.671442 1.528472 2.576652 0.000000 1.480728 2.405339 6.208709 6.782456 6.354298 8.556541 6.475131 4.704729 7.523661 2.319036 3.627237 3.040058 0.000000 2.379632 1.488108 5.955689 7.057766 6.342127 8.206798 6.314090 4.290949 7.172082 2.396746 3.598350 3.276707 1.551799 0.000000 3.705915 2.817374 2.523679 3.644184 4.713855 4.901804 3.165234 3.419270 4.108496 2.554712 3.497705 1.422891 3.895783 3.678522 0.000000 2.958370 3.783867 4.183644 3.761165 4.373844 5.906446 3.778174 3.938448 5.051409 2.538549 3.281140 1.416697 3.678599 4.374092 2.470017 0.000000 4.838110 4.208265 1.418550 2.319795 5.231120 4.369642 2.990447 4.444857 3.899184 3.805153 4.626952 2.399335 5.022986 4.971044 1.393205 2.780086 0.000000 5.098869 5.084716 2.320806 1.417250 5.349402 4.696296 3.261139 5.080734 4.326621 4.310913 5.045564 2.789147 5.442859 5.760240 2.455664 2.398157 1.412053 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3.906595 3.019433 4.807900 4.923377 4.195151 2.552796 6.720929 4.058840 5.030190 4.861097 6.393181 6.255457 6.913776 0.000000 2.538521 2.664248 6.827592 7.461821 3.566199 7.217574 5.160769 2.131436 5.942266 2.149908 1.105258 3.496248 3.690381 3.593047 4.422991 4.206226 5.638736 6.097574 5.530535 3.197945 7.754883 4.442164 5.638947 4.818165 6.857592 6.188921 7.090667 1.799603 0.000000 2.085907 3.305116 7.281456 7.759971 7.135629 9.620190 7.504009 5.545882 8.562440 3.250331 4.354773 4.079263 1.099819 2.238544 4.992937 4.554945 6.093290 6.431687 5.778497 6.765221 8.299601 7.939686 8.766468 8.563768 10.015712 9.830700 10.499594 4.810702 4.193241 0.000000 2.128984 2.967249 5.660523 6.077698 6.690422 8.409194 6.387335 5.186543 7.488487 2.738140 4.203356 2.870117 1.106292 2.213022 3.601476 3.312965 4.509182 4.817552 4.321015 6.284907 6.624386 7.371553 7.941518 8.226986 9.193901 9.436421 9.877482 4.599210 4.498313 1.812805 0.000000 3.287379 2.125161 5.611726 6.907053 7.032939 8.284588 6.561601 4.949089 7.365759 3.145354 4.457114 3.619633 2.222700 1.104159 3.653459 4.750307 4.819544 5.726825 5.723579 6.227035 6.936548 6.936790 7.517315 7.524254 8.549061 8.546116 9.021139 5.305705 4.586914 2.889795 2.420813 0.000000 2.936303 2.103257 6.959199 8.131875 6.811044 8.977227 7.108138 4.687773 7.891291 3.118813 3.998691 4.244994 2.222477 1.103749 4.675814 5.330064 6.007693 6.822473 6.564849 6.063068 8.247278 6.895095 7.775778 7.239520 8.828193 8.347473 9.086111 4.911447 3.686071 2.457328 3.094364 1.809616 0.000000 4.008909 2.445874 2.851053 4.500762 5.054968 5.105297 3.610797 3.365000 4.299161 2.773190 3.663731 2.192764 4.016888 3.367069 1.091978 3.460970 2.181826 3.454482 3.980978 4.158682 4.202431 4.542558 4.694442 5.484977 5.722120 6.382072 6.490463 4.325309 4.439955 5.099891 3.887555 3.211622 4.257832 0.000000 2.667869 4.129632 5.277834 4.684915 4.466775 6.727236 4.530907 4.227670 5.804948 2.719717 3.261958 2.171145 3.616266 4.585680 3.452840 1.094919 3.874760 3.395600 2.178297 4.664492 5.650373 5.999487 6.480938 7.124828 7.880577 8.417741 8.750980 2.774940 4.020123 4.294670 3.390982 5.139828 5.424680 4.354141 0.000000 4.014709 2.513289 5.228504 6.473949 3.240434 5.253857 3.628650 1.022723 4.038825 2.692039 2.135132 3.287808 4.721893 3.984111 3.316985 4.424363 4.431937 5.318645 5.362853 2.087490 6.286549 2.572619 3.558244 3.074169 4.636796 4.263612 4.925537 2.991146 2.597734 5.595029 5.213551 4.506093 4.327677 2.938931 4.853942 0.000000 5.031287 5.933742 4.495753 2.846019 5.507874 6.080521 4.393956 5.766667 5.600895 4.736256 5.298566 3.471289 5.635342 6.451853 3.981694 2.201148 3.448097 2.175843 1.092705 5.789222 4.202607 6.791077 6.749193 8.139844 8.025522 9.230692 9.182080 4.783026 6.258441 6.405563 5.023610 6.670980 7.453440 5.073664 2.533486 6.312370 0.000000 7.914184 7.255194 2.118692 2.118588 7.647942 4.750039 4.787864 7.313567 5.150072 6.955509 7.699605 5.513787 7.950000 7.892364 4.487917 5.509000 3.151679 3.150836 4.489768 7.264381 1.098905 7.293989 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6.141469 6.771927 7.524513 4.772626 6.015706 3.453091 2.161449 3.913250 1.092998 3.444955 2.191811 7.172459 7.758945 10.697451 9.731680 9.125312 9.575056 6.137974 8.377182 5.498127 8.204069 6.727255 5.126443 5.008212 0.000000 8.831714 7.355069 8.512589 9.843843 5.420602 6.075210 6.126183 5.217293 5.382445 7.592377 6.564368 7.986320 9.630672 8.735039 7.693641 8.869236 8.306705 9.139071 9.444991 4.684113 9.229731 3.453367 3.898405 2.173986 3.434508 1.094990 2.180903 6.978888 6.708324 10.415511 10.165158 9.145715 8.798550 7.227837 9.289432 4.953536 10.241607 10.104788 8.614941 2.500713 4.357586 0.000000 9.864584 8.298557 7.834961 9.159267 6.162728 4.794549 5.769670 6.228311 4.642182 8.467557 7.685021 8.412466 10.583868 9.717372 7.794128 9.193062 8.007562 8.803375 9.406037 5.471386 8.302477 3.955099 3.429370 3.443367 2.171488 2.183172 1.094409 8.007126 8.142497 11.517408 10.883451 9.922859 10.015464 7.395471 9.820196 5.945567 10.160983 9.035168 7.516532 4.347395 2.530935 2.518968 0.000000 C18H16N2O7 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 0 356.20179999999976 AuxInfo=1/0/N:26,27,24,25,16,19,13,14,15,11,21,12,22,23,18,17,20,10,8,9,5,6,7,4,3,1,2/E:(7,8)(22,23)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:43OOOOO1O1O1NNCCC3CCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s1s2;s8s10;s10;s1;s2s13;s12;s12;s3s15;s4s17;s16s18;s5s8;s3s4;s20;s9s22;s22;s23;s24;s25s26;s11;s11;s13;s13;s14;s14;s15;s16;s8;s19;s21;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2474621 0.1675166 0.1171814 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= 18915 NPrTT= 98518 LenC2= 16209 LenP2D= 50566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.08D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 291 291 291 291 292 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1329.30943762761 -1329.37972891627 -0.070291288664 -1329.13591638365 0.243812532617 -1327.64973498820 1.486181395457 -1327.64962847203 0.000106516169 -1326.90794297051 0.741685501522 -1326.40080893918 0.507134031327 -1317.50404168786 8.896767251324 -1329.37306322353 -11.869021535669 -1328.75114972372 0.621913499810 -1329.65576626291 -0.904616539200 -1329.55901532141 0.096750941500 -1329.78167180434 -0.222656482926 -1329.83016180109 -0.048489996747 -1329.83214060512 -0.001978804032 -1329.83362783488 -0.001487229762 -1329.83377483459 -0.000146999711 -1329.83383253454 -0.000057699946 -1329.83384483256 -0.000012298017 -1329.83384677036 -0.000001937802 -1329.83384717219 -0.000000401834 -1329.83384722982 -0.000000057628 -1329.83384724359 -0.000000013771 -1329.83384724641 -0.000000002819 -1329.83384724612 0.000000000286 -1329.83384724613 -0.000000000008 -1329.83384725 26 1.323851915073e+03 -8.224536632907e+03 3.013932933108e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296368 IEndB= 296368 NGot= 939524096 MDV= 939335875 LenX= 939335875 LenY= 939244230 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523360 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= 750000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 7.89D+02 1.79D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 7.35D+02 9.94D+00. 129 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 1.74D+00 1.10D-01. 129 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 1.97D-03 3.31D-03. 113 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 4.07D-07 4.48D-05. 15 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 3.83D-11 5.49D-07. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 6.85D-15 8.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-14 Solved reduced A of dimension 647 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.239 -6.145 267.285 31.852 1.311 171.684 487.798 -47.838 553.103 109.172 -3.115 383.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8882.400S 2018-03-25T17:57:26.000+02:00 -18.80482 -18.80268 -18.80260 -18.80155 -18.78643 -18.78164 -18.73995 -14.21190 -14.03500 -10.01676 -10.01467 -10.00624 -9.98621 -9.96336 -9.96305 -9.96296 -9.96227 -9.95820 -9.94408 -9.94405 -9.94219 -9.94130 -9.94026 -9.91469 -9.91049 -9.91026 -9.90621 -1.11208 -1.02103 -0.99892 -0.95764 -0.95193 -0.93655 -0.90971 -0.85419 -0.82456 -0.78563 -0.74729 -0.73632 -0.71965 -0.68650 -0.68336 -0.66274 -0.64619 -0.61731 -0.59267 -0.58585 -0.57348 -0.55924 -0.55669 -0.53909 -0.53155 -0.51052 -0.48431 -0.47141 -0.46851 -0.46281 -0.46166 -0.45962 -0.45784 -0.45055 -0.44479 -0.43548 -0.43260 -0.42286 -0.41643 -0.40958 -0.39965 -0.39548 -0.38586 -0.37239 -0.36917 -0.36618 -0.35954 -0.35621 -0.34814 -0.34624 -0.34434 -0.34032 -0.33105 -0.32186 -0.31221 -0.30468 -0.29508 -0.29238 -0.27259 -0.27096 -0.26683 -0.26235 -0.26080 -0.24023 -0.23518 -0.23068 -0.22137 -0.21605 -0.21108 -0.17959 -0.14101 -0.07387 -0.05605 -0.03705 -0.03323 -0.02599 0.01969 0.03620 0.04015 0.04876 0.06176 0.06868 0.07295 0.08133 0.09025 0.09220 0.09967 0.10033 0.11025 0.11450 0.11553 0.12205 0.12669 0.13461 0.13826 0.14036 0.14499 0.14998 0.15162 0.16144 0.16647 0.17283 0.17584 0.17856 0.18578 0.18994 0.19257 0.20392 0.20495 0.21363 0.22033 0.22206 0.22843 0.23195 0.23778 0.24218 0.24517 0.25181 0.25529 0.25791 0.26270 0.26382 0.27416 0.28021 0.28664 0.29669 0.29891 0.30428 0.30952 0.31465 0.32022 0.32667 0.32797 0.33409 0.34186 0.34646 0.34787 0.35542 0.36034 0.36273 0.36873 0.37207 0.37268 0.37700 0.38494 0.39268 0.39870 0.40314 0.41000 0.41304 0.41967 0.42254 0.43196 0.43903 0.44398 0.45822 0.47092 0.47642 0.48943 0.49207 0.49852 0.50344 0.50868 0.51764 0.52187 0.53805 0.55055 0.55397 0.56920 0.58656 0.59238 0.59835 0.60688 0.61682 0.62197 0.63525 0.64193 0.64514 0.66500 0.67278 0.67810 0.69790 0.70702 0.70801 0.72409 0.73458 0.75123 0.75598 0.76799 0.78163 0.80187 0.80817 0.82589 0.82941 0.83826 0.85101 0.85796 0.87264 0.87701 0.88865 0.89601 0.90167 0.91585 0.92813 0.93353 0.94514 0.96035 0.96477 0.97565 0.97826 0.98677 0.99841 1.00696 1.01437 1.03894 1.04412 1.06506 1.08959 1.10001 1.10879 1.11872 1.12016 1.13473 1.14408 1.14966 1.16291 1.18131 1.18233 1.18908 1.19729 1.21061 1.21547 1.24898 1.27462 1.31723 1.35711 1.36906 1.38626 1.45231 1.46783 1.50973 1.61315 1.71785 1.73812 1.77198 1.78362 1.80675 1.81744 22.26743 22.29820 22.46559 22.47851 22.49986 22.53064 22.54544 22.56405 22.56869 22.57744 22.59992 22.63007 22.63264 22.65411 22.66963 22.72249 22.74667 22.78781 31.35103 31.47989 41.45845 41.53457 41.55016 41.55840 41.56217 41.56823 41.57850 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O O O N N 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 -0.254410 -0.304966 -0.270257 -0.259672 -0.235548 -0.225463 -0.178317 -0.348656 0.025174 0.087885 -0.395540 0.466556 -0.343756 -0.294067 -0.506768 -0.377110 0.229533 0.191421 -0.331611 0.181741 -0.215755 0.185333 0.213605 -0.327427 -0.360995 -0.222322 -0.203381 0.264922 0.245991 0.241015 0.231280 0.221351 0.224141 0.281743 0.256451 0.330883 0.249770 0.236075 0.254388 0.261671 0.288163 0.242488 0.244437 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 O O O O N N C C C C C C C C C C C C C C C C C C -0.254410 -0.304966 -0.270257 -0.259672 -0.235548 -0.225463 -0.178317 -0.017773 0.025174 0.087885 0.115373 0.466556 0.128539 0.151426 -0.225025 -0.120659 0.229533 0.191421 -0.081841 0.181741 0.274708 0.185333 0.213605 -0.065756 -0.072831 0.020166 0.041056 0.00000 -1.98114382e-01 -1.47181193e+00 -1.94568883e+00 2.79239077e+02 -6.14502790e+00 2.67284727e+02 3.18523747e+01 1.31054200e+00 1.71683838e+02 -7.9405 -7.0291 -4.2947 -0.0011 -0.0004 0.0006 7.3958 23.9072 30.5021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.8507 23.6843 30.4546 33.5178 37.3025 48.9241 76.0110 90.0287 98.7371 140.4251 143.8313 154.9421 161.8575 181.0979 194.8338 215.0055 234.9076 250.0621 283.3251 301.9729 308.3995 329.2629 350.8741 364.3305 393.1245 421.5697 424.8083 434.6296 480.2203 513.2520 537.4482 564.2827 571.2921 616.8276 623.3754 635.3911 648.3738 660.4896 662.9140 675.3217 688.4969 705.9616 706.4663 733.7847 745.5634 777.1671 780.2963 784.3869 800.1952 821.5117 826.9605 838.7270 847.0874 873.2569 890.9058 901.3234 911.6659 943.8592 951.8994 965.1485 968.2711 974.5991 1001.8175 1003.4303 1020.1161 1034.5254 1052.1268 1065.3788 1075.5743 1082.1347 1102.9187 1133.1959 1138.0564 1142.4406 1147.7764 1159.4885 1168.7202 1175.0586 1179.5346 1203.9510 1205.6621 1223.0257 1249.9149 1256.1127 1268.5214 1279.8318 1316.9372 1323.2514 1345.8635 1361.5586 1365.0821 1382.3514 1390.4306 1427.1917 1441.1604 1459.6108 1462.8034 1470.3713 1473.9886 1482.8206 1484.6487 1489.7643 1576.0197 1598.7421 1607.8704 1611.8484 1627.2360 2999.1466 3004.8980 3013.5577 3015.3582 3076.0756 3098.2459 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