Gaussian 09 GINC-KIMIK2019 CBGUSER 000219128 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 379.1291699999997 0 1 AuxInfo=1/0/N:20,21,22,14,17,15,18,16,19,8,11,9,12,10,13,3,7,4,5,6,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:41ICCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s3;s3;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3878.inp" -scrdir="/scratch/" chk=000219128.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 000219128 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 41 127 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 7 3 4 5 6 7 23 24 8 11 9 12 10 13 25 26 14 27 15 28 16 29 17 30 18 31 19 32 20 33 21 34 22 35 20 36 21 37 22 38 39 40 41 2.1688 1.5626 1.5355 1.5309 1.5315 1.5138 1.1115 1.1119 1.4041 1.4036 1.4062 1.4022 1.4008 1.4076 1.1011 1.1023 1.3972 1.0905 1.3959 1.0906 1.3997 1.0906 1.3975 1.0902 1.3986 1.0906 1.395 1.0903 1.398 1.0889 1.3989 1.089 1.3959 1.0891 1.3976 1.0889 1.3968 1.0891 1.3996 1.0889 1.0878 1.0879 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 7 7 23 2 2 8 2 2 9 2 2 10 1 1 1 3 3 25 4 4 14 5 5 15 6 6 16 4 4 17 5 5 18 6 6 19 8 8 20 9 9 21 10 10 22 11 11 20 12 12 21 13 13 22 14 14 17 15 15 18 16 16 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 6 5 6 6 7 23 24 23 24 24 8 11 11 9 12 12 10 13 13 3 25 26 25 26 26 14 27 27 15 28 28 16 29 29 17 30 30 18 31 31 19 32 32 20 33 33 21 34 34 22 35 35 20 36 36 21 37 37 22 38 38 17 39 39 18 40 40 19 41 41 109.4396 105.4578 112.9858 112.1619 104.2997 112.6237 112.7192 108.5187 109.1397 110.0694 110.7957 105.3072 120.7822 120.3406 118.8065 119.3658 121.6381 118.872 122.2525 118.9736 118.7189 111.108 106.0437 105.9256 112.9217 112.4583 107.9357 120.5326 120.3259 119.1414 120.5584 119.9552 119.4862 120.5166 120.8386 118.6428 120.5697 120.34 119.0869 120.4486 120.5252 119.026 120.6881 119.7858 119.5257 120.2985 119.7316 119.9696 120.2157 119.8195 119.9646 120.3881 119.574 120.0376 120.2661 119.7316 120.0017 120.3448 119.6536 120.0014 120.1867 119.8653 119.9475 119.5086 120.2434 120.2471 119.5436 120.1821 120.2738 119.49 120.3282 120.181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 6 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 23 23 23 24 24 24 2 2 11 11 2 2 8 8 2 2 12 12 2 2 9 9 2 2 13 13 2 2 10 10 4 4 27 27 5 5 28 28 6 6 29 29 4 4 30 30 5 5 31 31 6 6 32 32 8 8 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 22 22 22 22 7 23 24 7 23 24 7 23 24 8 11 8 11 8 11 9 12 9 12 9 12 10 13 10 13 10 13 1 25 26 1 25 26 1 25 26 14 27 14 27 17 30 17 30 15 28 15 28 18 31 18 31 16 29 16 29 19 32 19 32 20 33 20 33 21 34 21 34 22 35 22 35 20 36 20 36 21 37 21 37 22 38 22 38 17 39 17 39 18 40 18 40 19 41 19 41 14 39 14 39 15 40 15 40 16 41 16 41 173.1116 50.9311 -63.3334 52.2718 -69.9087 175.8268 -71.1525 166.667 52.4024 -146.845 36.2489 -30.1692 152.9248 92.003 -84.9031 74.0511 -101.8512 -44.9931 139.1046 -162.2948 21.8029 -11.3341 171.4006 107.4295 -69.8359 -130.7026 52.032 168.6936 49.6888 -72.7627 -70.0035 170.9917 48.5403 46.0619 -72.9429 164.6056 -178.3963 1.5019 -1.4435 178.4547 178.4508 -0.8782 1.4842 -177.8449 -177.4428 2.704 -1.4265 178.7203 177.3978 -2.4034 1.4758 -178.3253 -178.478 0.9965 -1.2059 178.2685 178.4978 -1.2627 1.1348 -178.6257 0.4789 -179.7013 -179.4205 0.3993 0.5163 -179.6526 -179.6298 0.2013 0.4849 -179.7144 -179.001 0.7998 -0.56 179.7088 178.7774 -0.9538 -0.6194 179.5538 179.1847 -0.6422 -0.3369 179.9243 179.4242 -0.3146 0.4679 -179.8786 -179.3514 0.3021 0.3629 -179.8801 -179.4679 0.289 0.3322 -179.9966 -179.4676 0.2036 -0.4277 179.9188 179.3027 -0.3507 -0.3125 179.9308 179.5137 -0.243 -0.4045 179.9238 179.3341 -0.3376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 246 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 41 41 41 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= 14365 NPrTT= 72514 LenC2= 13338 LenP2D= 43563. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 259 RedAO= T EigKep= 6.56D-04 NBF= 259 NBsUse= 259 1.00D-06 EigRej= -1.00D+00 NBFU= 259 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00329 0.00439 0.00999 0.01410 0.01502 0.01744 0.01802 0.02023 0.02042 0.02063 0.02076 0.02084 0.02096 0.02103 0.02105 0.02106 0.02113 0.02117 0.02119 0.02120 0.02121 0.02122 0.02123 0.02128 0.02130 0.02136 0.02147 0.02173 0.02254 0.02350 0.02408 0.04023 0.04068 0.04944 0.05710 0.06271 0.07125 0.07278 0.08605 0.11527 0.12504 0.15785 0.15871 0.15984 0.15986 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16011 0.16026 0.16065 0.16081 0.16119 0.17401 0.20493 0.21958 0.22000 0.22001 0.22008 0.22016 0.22017 0.22157 0.23127 0.23464 0.23743 0.24472 0.25004 0.26248 0.27461 0.29852 0.30728 0.30901 0.31346 0.32172 0.32476 0.33081 0.33602 0.33704 0.34753 0.34782 0.34839 0.34909 0.34919 0.34922 0.34928 0.34937 0.34944 0.34975 0.35056 0.35064 0.35073 0.35204 0.36108 0.41474 0.41518 0.41765 0.41852 0.41941 0.43010 0.44762 0.45073 0.45287 0.45557 0.45616 0.45854 0.45948 0.45973 0.46129 0.46240 0.46554 0.49519 RFO step: Lambda=-1.56324697D-08. 1 2 0.00039441 0.00000014 0.00000013 0.00000002 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 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 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 4.20920 2.98381 2.95271 2.93858 2.94304 2.90038 2.08734 2.08421 2.68289 2.68316 2.68732 2.67824 2.67882 2.68730 2.07758 2.07519 2.66866 2.06919 2.66521 2.07171 2.67431 2.06875 2.66821 2.06891 2.67343 2.06826 2.66272 2.07010 2.66969 2.07117 2.67412 2.07092 2.66622 2.07098 2.67032 2.07106 2.66807 2.07101 2.67417 2.07091 2.07045 2.07049 2.07034 1.90056 1.84828 1.96029 1.95322 1.84030 1.96249 1.98288 1.88589 1.92253 1.89976 1.91076 1.85755 2.11960 2.10433 2.05587 2.08086 2.13842 2.05833 2.15034 2.07708 2.05430 1.93070 1.81703 1.81686 1.98750 1.97428 1.92329 2.11514 2.08975 2.07824 2.11565 2.08599 2.08153 2.11384 2.10838 2.06091 2.11524 2.10064 2.06721 2.11248 2.08980 2.08090 2.11906 2.08444 2.07962 2.10093 2.08639 2.09587 2.09862 2.08843 2.09613 2.10235 2.08472 2.09611 2.10082 2.08691 2.09545 2.10157 2.08589 2.09571 2.09853 2.08838 2.09625 2.07830 2.10275 2.10212 2.07960 2.10127 2.10230 2.07826 2.10212 2.10279 2.98658 0.87675 -1.14576 0.88339 -1.22645 3.03423 -1.26498 2.90837 0.88586 -2.51708 0.71482 -0.47980 2.75211 1.65906 -1.39222 1.20600 -1.81994 -0.86259 2.39466 -2.93021 0.32703 -0.12330 3.07791 1.94420 -1.13778 -2.20609 0.99512 3.01730 0.97820 -1.23544 -1.16385 3.08023 0.86660 0.86004 -1.17907 2.89048 -3.06557 0.08777 -0.01187 3.14147 3.06863 -0.05714 0.01412 -3.11164 -3.04579 0.10086 -0.01455 3.13210 3.04289 -0.09819 0.01553 -3.12555 -3.08909 0.04193 -0.00638 3.12464 3.09341 -0.03621 0.00815 -3.12147 0.00296 -3.13962 3.13288 -0.00970 0.00459 -3.13823 3.14114 -0.00169 0.00035 3.14048 -3.13095 0.00917 -0.00749 3.13978 3.11857 -0.01735 -0.00662 3.13984 3.13447 -0.00227 -0.00387 -3.13844 3.12579 -0.00879 0.00405 -3.14090 -3.13654 0.00169 0.00474 -3.14095 -3.13562 0.00188 0.00412 3.13979 -3.13599 -0.00033 -0.00182 -3.14006 3.13407 -0.00416 -0.00375 -3.14124 3.13296 -0.00454 -0.00239 -3.13805 3.13215 -0.00351 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 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-0.00001 0.00012 -0.00001 -0.00010 0.00003 0.00001 -0.00005 -0.00007 0.00010 0.00001 -0.00007 -0.00003 0.00008 -0.00003 0.00005 -0.00003 0.00001 0.00003 -0.00001 -0.00004 0.00005 0.00000 -0.00002 0.00001 -0.00005 0.00003 -0.00005 0.00008 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00005 -0.00010 -0.00012 -0.00005 -0.00020 0.00001 0.00008 -0.00007 -0.00023 -0.00007 -0.00015 0.00002 -0.00018 -0.00001 0.00019 -0.00005 0.00003 -0.00021 0.00003 -0.00022 0.00028 0.00009 0.00038 0.00019 0.00040 0.00021 -0.00080 -0.00082 -0.00091 -0.00078 -0.00079 -0.00089 -0.00074 -0.00076 -0.00085 0.00008 0.00011 -0.00008 -0.00005 -0.00008 -0.00013 0.00008 0.00003 -0.00012 -0.00008 0.00011 0.00015 0.00013 0.00012 -0.00012 -0.00012 -0.00013 -0.00010 0.00006 0.00009 0.00012 0.00016 -0.00006 -0.00002 0.00004 0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00006 -0.00004 -0.00003 -0.00001 -0.00006 -0.00003 -0.00003 -0.00004 0.00002 0.00001 0.00003 0.00001 0.00004 0.00002 0.00002 0.00000 -0.00001 -0.00004 0.00001 -0.00008 0.00001 -0.00008 -0.00007 -0.00004 -0.00009 -0.00007 -0.00001 -0.00001 -0.00003 -0.00004 -0.00001 0.00008 0.00000 0.00009 0.00006 0.00004 0.00008 0.00006 0.00001 0.00002 0.00004 0.00004 4.20935 2.98376 2.95275 2.93862 2.94298 2.90046 2.08732 2.08418 2.68290 2.68315 2.68733 2.67822 2.67882 2.68726 2.07755 2.07517 2.66864 2.06918 2.66519 2.07170 2.67429 2.06875 2.66822 2.06889 2.67342 2.06825 2.66273 2.07008 2.66967 2.07116 2.67410 2.07091 2.66621 2.07097 2.67029 2.07105 2.66805 2.07100 2.67414 2.07090 2.07044 2.07048 2.07033 1.90069 1.84827 1.96018 1.95326 1.84031 1.96244 1.98281 1.88599 1.92253 1.89968 1.91072 1.85763 2.11957 2.10438 2.05583 2.08087 2.13845 2.05832 2.15029 2.07713 2.05430 1.93068 1.81704 1.81682 1.98753 1.97422 1.92338 2.11516 2.08972 2.07825 2.11566 2.08599 2.08153 2.11384 2.10839 2.06092 2.11524 2.10066 2.06718 2.11248 2.08979 2.08091 2.11906 2.08447 2.07960 2.10092 2.08639 2.09587 2.09862 2.08843 2.09613 2.10236 2.08471 2.09611 2.10083 2.08691 2.09544 2.10158 2.08590 2.09570 2.09853 2.08836 2.09627 2.07830 2.10276 2.10212 2.07960 2.10128 2.10230 2.07826 2.10212 2.10279 2.98656 0.87680 -1.14586 0.88327 -1.22649 3.03403 -1.26497 2.90845 0.88579 -2.51731 0.71476 -0.47994 2.75213 1.65888 -1.39224 1.20620 -1.81999 -0.86255 2.39444 -2.93018 0.32682 -0.12302 3.07800 1.94458 -1.13759 -2.20569 0.99532 3.01650 0.97738 -1.23635 -1.16463 3.07944 0.86571 0.85929 -1.17983 2.88963 -3.06550 0.08788 -0.01195 3.14142 3.06854 -0.05727 0.01420 -3.11162 -3.04592 0.10078 -0.01444 3.13226 3.04302 -0.09807 0.01541 -3.12568 -3.08922 0.04183 -0.00632 3.12473 3.09353 -0.03605 0.00809 -3.12149 0.00301 -3.13958 3.13289 -0.00969 0.00457 -3.13823 3.14107 -0.00172 0.00032 3.14047 -3.13101 0.00914 -0.00752 3.13973 3.11859 -0.01734 -0.00659 3.13985 3.13450 -0.00225 -0.00384 -3.13844 3.12577 -0.00882 0.00406 -3.14099 -3.13653 0.00161 0.00467 -3.14099 -3.13571 0.00181 0.00411 3.13978 -3.13603 -0.00037 -0.00183 -3.13998 3.13407 -0.00407 -0.00369 -3.14120 3.13304 -0.00448 -0.00238 -3.13804 3.13219 -0.00347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.003900 0.000394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.246020e-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 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 7 3 4 5 6 7 23 24 8 11 9 12 10 13 25 26 14 27 15 28 16 29 17 30 18 31 19 32 20 33 21 34 22 35 20 36 21 37 22 38 39 40 41 2.2274 1.579 1.5625 1.555 1.5574 1.5348 1.1046 1.1029 1.4197 1.4199 1.4221 1.4173 1.4176 1.4221 1.0994 1.0981 1.4122 1.095 1.4104 1.0963 1.4152 1.0947 1.412 1.0948 1.4147 1.0945 1.4091 1.0954 1.4127 1.096 1.4151 1.0959 1.4109 1.0959 1.4131 1.096 1.4119 1.0959 1.4151 1.0959 1.0956 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 7 7 23 2 2 8 2 2 9 2 2 10 1 1 1 3 3 25 4 4 14 5 5 15 6 6 16 4 4 17 5 5 18 6 6 19 8 8 20 9 9 21 10 10 22 11 11 20 12 12 21 13 13 22 14 14 17 15 15 18 16 16 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 6 5 6 6 7 23 24 23 24 24 8 11 11 9 12 12 10 13 13 3 25 26 25 26 26 14 27 27 15 28 28 16 29 29 17 30 30 18 31 31 19 32 32 20 33 33 21 34 34 22 35 35 20 36 36 21 37 37 22 38 38 17 39 39 18 40 40 19 41 41 108.8943 105.8988 112.3162 111.9114 105.4416 112.4424 113.6107 108.0538 110.1526 108.848 109.4783 106.4297 121.4439 120.5695 117.7926 119.2246 122.5227 117.9335 123.2053 119.008 117.7026 110.6212 104.1084 104.0986 113.8754 113.1178 110.1965 121.1885 119.734 119.0741 121.2181 119.5185 119.2629 121.1144 120.8013 118.0817 121.194 120.3577 118.4422 121.0364 119.7368 119.2269 121.413 119.4298 119.1537 120.3741 119.5411 120.0847 120.2422 119.6584 120.0993 120.456 119.4457 120.0982 120.368 119.5709 120.0603 120.4114 119.513 120.0751 120.2367 119.6555 120.1065 119.0781 120.4788 120.4429 119.1523 120.3941 120.4531 119.0756 120.4426 120.4809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 6 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 23 23 23 24 24 24 2 2 11 11 2 2 8 8 2 2 12 12 2 2 9 9 2 2 13 13 2 2 10 10 4 4 27 27 5 5 28 28 6 6 29 29 4 4 30 30 5 5 31 31 6 6 32 32 8 8 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 22 22 22 7 23 24 7 23 24 7 23 24 8 11 8 11 8 11 9 12 9 12 9 12 10 13 10 13 10 13 1 25 26 1 25 26 1 25 26 14 27 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 379.1291699999997 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5.079241 5.073012 3.454951 6.023187 5.229052 4.800540 2.172488 7.162412 6.215934 3.913232 6.377188 5.740735 1.095884 8.377075 6.968312 3.434068 7.709997 6.768406 2.181477 8.625729 4.600329 6.134663 5.913595 4.409942 4.172217 2.488533 7.279960 6.749817 5.007613 5.800771 5.910567 0.000000 6.042858 4.790282 4.964139 5.574928 5.845456 3.452130 5.043557 6.607738 7.185738 2.174543 5.618140 5.803454 3.906212 7.520226 8.259373 1.095915 6.667250 7.090078 3.433175 7.556126 8.226171 2.177725 6.030834 4.483963 4.234820 5.939872 6.919125 7.525264 2.469302 5.109475 4.963402 5.001509 8.394806 9.265716 0.000000 7.366222 4.762925 4.970153 3.453370 5.997231 5.214736 6.482164 3.909515 6.203901 5.616590 2.173029 7.240074 5.723240 3.432450 7.543523 6.431412 1.095955 8.420473 6.524456 2.179309 8.561309 6.855679 4.823002 4.506568 6.946669 7.115889 5.004394 5.500700 5.625641 2.474315 7.430617 5.797753 4.344188 7.923293 6.991122 0.000000 6.924902 4.778969 5.502602 5.914336 3.451308 4.974475 4.984746 5.928660 3.909113 5.835262 7.253903 2.174866 4.892982 7.243698 3.434452 6.509861 8.364854 1.095931 5.675146 8.369742 2.178374 6.444815 5.906445 6.457141 4.801683 4.330038 5.099889 5.005374 6.279207 7.574985 2.488997 4.606118 7.517638 4.345542 7.337830 9.366468 0.000000 8.488072 4.738983 6.048600 5.031468 5.136930 3.455532 6.531375 5.081996 6.376221 3.911773 5.730572 4.824733 2.171270 5.820418 7.176182 3.432516 6.397395 5.839535 1.095877 6.445895 6.949120 2.181572 6.894868 6.167350 5.979950 6.938018 4.934874 6.902195 5.005996 6.057617 4.086203 2.484943 6.200629 8.169917 4.344745 7.141518 5.978482 0.000000 9.059391 5.517457 6.243458 3.957391 6.296934 6.054335 7.752074 3.445696 6.253882 6.901957 3.445434 7.474890 6.072506 2.183218 7.367452 7.662436 2.183137 8.432193 6.922061 1.095634 8.391973 7.680862 6.000433 6.165898 8.233552 8.125948 4.340196 5.569604 7.213325 4.333493 7.813145 5.704787 2.517882 7.604075 8.450148 2.517192 9.371192 7.219440 0.000000 7.417174 5.506294 6.040253 6.295732 3.955799 6.313522 5.712008 6.062557 3.444102 7.369933 7.628006 3.447558 6.404742 7.207444 2.184444 8.336964 8.567610 2.182188 7.490733 8.391504 1.095653 8.398029 5.978813 7.132175 5.999550 4.784073 5.180316 4.342513 7.646258 8.087381 4.342575 5.867433 7.324100 2.519013 9.210835 9.587779 2.516412 7.809984 9.302264 0.000000 8.079043 5.513928 6.323385 6.063448 6.287531 3.958440 6.573494 6.628338 7.674469 3.447477 6.378337 5.991484 3.443359 7.413453 8.613993 2.181129 7.192349 7.154624 2.185331 7.681213 8.393544 1.095578 7.350614 6.103689 5.779607 7.248527 6.737004 8.147122 4.330943 6.272163 5.039732 4.340306 8.042588 9.661334 2.515590 7.674729 7.232991 2.520549 8.477720 9.306921 0.000000 0.2316753 0.1321513 0.1256149 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 256 256 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14365 NPrTT= 72514 LenC2= 13297 LenP2D= 43192. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 259 RedAO= T EigKep= 7.62D-04 NBF= 259 NBsUse= 259 1.00D-06 EigRej= -1.00D+00 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 256 256 256 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -821.608303372151 -821.722592384727 -0.114289012576 -821.909311871935 -0.186719487207 -821.914459057234 -0.005147185299 -821.922244983478 -0.007785926244 -821.922522081394 -0.000277097917 -821.922583991763 -0.000061910369 -821.922591772652 -0.000007780888 -821.922592467158 -0.000000694506 -821.922592523253 -0.000000056095 -821.922592527583 -0.000000004330 -821.922592529152 -0.000000001569 -821.922592529209 -0.000000000057 -821.922592529264 -0.000000000055 -821.922592529 14 8.104680158452e+02 -5.270213102045e+03 1.953679773452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=575862138. IVT= 222983 IEndB= 222983 NGot= 939524096 MDV= 372449829 LenX= 372449829 LenY= 372382307 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.24409656e-01 -9.35959388e-02 -9.28602070e-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 53 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003215629 0.001404921 0.011816555 0.000202443 -0.002030917 0.004438814 -0.014981592 0.001057150 0.005751751 0.005745076 -0.003282445 0.003047588 -0.006094943 0.005196026 -0.001940560 0.002860731 -0.004970580 0.002896397 0.009979516 -0.001912133 -0.009747107 0.001832016 -0.001493797 -0.006617635 -0.003959680 -0.002691788 0.004071180 0.000666362 0.001018911 0.007153945 0.000714161 0.003126073 0.005656810 0.003941183 0.006092751 -0.001018148 -0.000977357 -0.003610988 -0.004043213 -0.002052453 -0.003693336 -0.008413823 -0.002295218 -0.009717971 0.002162331 0.000722743 0.008028853 0.006568522 -0.006075157 0.003775076 0.006790706 0.008813833 0.002796825 -0.004355109 -0.001254387 -0.000170845 -0.009469693 -0.010192266 -0.002178322 -0.001376868 0.006489787 -0.007140063 -0.004944075 0.001096006 0.009685269 -0.003908658 0.002343632 0.002884832 -0.001545528 0.005587921 -0.003642180 -0.000769857 -0.000592766 0.001006923 0.002206590 -0.001212366 0.001011814 0.002410749 0.002025688 -0.001815588 -0.000937239 -0.003067261 -0.000709686 0.001261923 0.000905245 0.000291609 0.002362367 -0.000567206 0.000841837 0.002409869 -0.000594721 0.002312112 -0.000438357 -0.000172705 -0.001977863 -0.002003646 -0.001386621 -0.002160468 -0.004095341 -0.001027488 -0.004544935 0.000511418 0.000615788 0.003725998 0.002741418 -0.003243555 0.001409082 0.003228291 0.003983078 0.001331540 -0.002072433 -0.000401647 0.000431596 -0.004761174 -0.005315654 -0.001106303 -0.000728478 0.003234358 -0.003640517 -0.002366362 0.000489851 0.005061531 -0.001933922 0.014981592 0.004363612 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -821.930477152087 -821.930503023453 -0.000025871366 -821.930503012870 0.000000010584 -821.930503108701 -0.000000095831 -821.930503138612 -0.000000029911 -821.930503139885 -0.000000001273 -821.930503139988 -0.000000000103 -821.930503140014 -0.000000000026 -821.930503139986 0.000000000028 -821.930503140 9 8.095086541513e+02 -5.222015360727e+03 1.930147779932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=575862138. IVT= 222983 IEndB= 222983 NGot= 939524096 MDV= 372449829 LenX= 372449829 LenY= 372382307 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.944126 -9.942599 -9.922526 -9.922402 -9.921406 -9.914539 -9.911567 -9.911214 -9.910918 -9.909742 -9.909181 -9.908861 -9.908750 -9.908301 -9.908260 -9.908052 -9.907532 -9.907338 -9.906282 -9.905652 -9.904820 -0.803267 -0.777642 -0.775403 -0.746033 -0.703041 -0.682406 -0.680671 -0.676643 -0.673995 -0.671630 -0.636095 -0.598316 -0.562882 -0.556713 -0.545963 -0.543448 -0.537187 -0.536476 -0.505899 -0.474777 -0.467590 -0.455768 -0.426979 -0.417647 -0.415533 -0.413755 -0.401988 -0.398752 -0.398045 -0.387266 -0.378237 -0.376803 -0.372869 -0.370657 -0.361610 -0.345049 -0.330811 -0.326491 -0.324896 -0.321782 -0.320520 -0.309780 -0.308425 -0.303915 -0.296541 -0.288057 -0.282133 -0.238112 -0.233796 -0.231713 -0.227822 -0.225242 -0.221695 -0.217861 -0.212586 -0.069388 -0.053075 -0.048551 -0.045794 -0.042392 -0.031115 -0.027830 0.034693 0.037677 0.048912 0.082199 0.085334 0.088685 0.090405 0.093390 0.100075 0.110149 0.118699 0.122627 0.126421 0.130602 0.131392 0.133278 0.134644 0.136748 0.142421 0.146285 0.151612 0.156254 0.166813 0.173819 0.176745 0.180762 0.186568 0.193623 0.204981 0.214015 0.217828 0.219413 0.222880 0.231223 0.240577 0.246642 0.251232 0.253150 0.260783 0.263652 0.270603 0.274086 0.282257 0.289038 0.294656 0.298741 0.306861 0.315354 0.321948 0.330740 0.332847 0.334596 0.340308 0.341559 0.353336 0.355044 0.359920 0.363299 0.370798 0.371749 0.375076 0.376962 0.384718 0.389988 0.398514 0.401607 0.408307 0.409597 0.414434 0.421978 0.426376 0.427823 0.432472 0.436721 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1.61623 0.05517 1.01122 0.83335 0.90696 -0.20540 -2.07943 1.08003 -0.62227 1.03224 -0.38654 0.88462 -0.44120 1.57512 -0.62906 -0.59645 -0.04582 -0.05991 0.07490 0.05766 -0.02346 -0.00747 -0.06865 -0.04362 -0.01288 0.02761 -0.07777 -0.02082 0.00739 0.00819 0.00421 -0.01559 0.01497 0.07775 0.01042 -0.03466 -0.04339 0.01945 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 1.03614 0.95315 1.05020 1.05686 0.72372 0.85411 0.85664 0.34672 0.04155 0.04429 0.02059 1.17435 0.81364 0.71340 0.68545 0.85837 0.86153 0.86106 0.01624 -0.00947 -0.00967 1.17430 0.81408 0.72286 0.67457 0.85698 0.94360 0.85743 0.03247 0.20271 0.13815 1.17442 0.81384 0.74930 0.44860 0.88178 0.80542 0.88189 -0.12552 0.07932 -0.12306 1.17441 0.81384 0.74748 0.46448 0.86613 0.90386 0.80548 -0.04082 -0.16579 0.09849 1.17441 0.81378 0.74700 0.46374 0.77073 0.88900 0.91309 0.20768 -0.14337 -0.21282 1.17446 0.81412 0.72062 0.87728 0.90822 0.97199 0.70251 0.14415 0.35020 0.18471 1.17437 0.81398 0.75078 0.56287 0.93262 0.80666 0.88038 0.06186 0.20688 0.20249 1.17436 0.81399 0.74983 0.54959 0.89185 0.91677 0.81210 0.19025 0.05143 0.23028 1.17436 0.81399 0.74934 0.57583 0.77179 0.91324 0.93561 0.25051 0.01236 0.21280 1.17436 0.81400 0.74997 0.56238 0.91923 0.80916 0.89185 0.02074 0.22689 0.20026 1.17437 0.81398 0.75058 0.56996 0.86750 0.94891 0.80241 0.09172 0.18851 0.17844 1.17436 0.81396 0.75162 0.55233 0.76627 0.93531 0.91844 0.22750 0.08702 0.12032 1.17441 0.81411 0.75379 0.53889 0.91734 0.80022 0.88894 -0.00624 0.22566 0.15001 1.17441 0.81411 0.75325 0.54624 0.86702 0.94028 0.79951 0.03819 0.16101 0.16558 1.17441 0.81409 0.75326 0.54113 0.75964 0.92608 0.92011 0.24356 0.11543 0.01181 1.17441 0.81410 0.75383 0.53900 0.92554 0.79777 0.88225 0.07452 0.19164 0.09750 1.17441 0.81411 0.75375 0.54022 0.88462 0.91637 0.80455 0.17836 -0.04000 0.22770 1.17441 0.81411 0.75349 0.54015 0.75929 0.91348 0.93480 0.24016 -0.01963 0.15269 1.17442 0.81415 0.75472 0.54304 0.93669 0.79569 0.87154 0.13307 0.17849 0.04698 1.17442 0.81415 0.75442 0.54585 0.87586 0.92481 0.80264 0.11438 0.04919 0.19040 1.17442 0.81415 0.75449 0.54546 0.76039 0.93206 0.91177 0.23477 0.11513 0.00194 0.51247 0.23013 0.51567 0.25726 0.51114 0.18011 0.50933 0.16866 0.51595 0.22349 0.51597 0.22298 0.51889 0.23764 0.51799 0.26630 0.51502 0.22112 0.51706 0.23741 0.51644 0.25649 0.51611 0.25479 0.51619 0.25615 0.51619 0.25894 0.51602 0.25642 0.51627 0.25552 0.51583 0.25450 0.51564 0.25395 0.51577 0.25423 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 I C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.016018 0.035113 -0.417167 0.413989 0.332434 0.376777 -0.848256 -0.392888 -0.380448 -0.409845 -0.368834 -0.386384 -0.347121 -0.257119 -0.259601 -0.259523 -0.250552 -0.254098 -0.262963 -0.248789 -0.246118 -0.244581 0.257398 0.227067 0.308749 0.322002 0.260559 0.261050 0.243471 0.215711 0.263861 0.245522 0.227075 0.229099 0.227659 0.224866 0.227559 0.228214 0.229672 0.230415 0.230005 0.00000 -3.30329090e-01 -2.62685560e-02 -9.84647546e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8396 -0.0668 -2.5027 2.6407 -141.0271 -134.7004 -149.3162 0.5989 -8.6033 2.9513 0.6542 6.9808 -7.6350 0.5989 -8.6033 2.9513 -147.6338 8.9793 -255.4395 -14.1340 -21.8096 -97.1923 -65.1046 14.6185 -84.1972 -0.8193 -3640.8629 -2933.1347 -3816.7146 106.2396 -621.6873 81.4730 -46.8687 -556.5433 -53.3343 -1224.2517 -1303.6173 -1153.8818 74.6797 -182.0042 36.2792 0 -821.9305031 3.107E-9 8.215E-6 0.4863486,5.1900789,-5.6764275,0.4452674,-6.3963414,2.1942141 C01 [X(C21H19I1)] -0.3303291 -0.0262686 -0.9846475 @ -0.000001620 0.000005107 0.000025174 -0.000009890 0.000008760 0.000004082 -0.000017882 0.000003529 -0.000007374 -0.000007820 0.000001596 0.000008718 0.000034613 0.000005261 0.000010146 -0.000012602 -0.000008065 -0.000006431 0.000017662 0.000016621 -0.000033886 -0.000014986 -0.000001420 -0.000009638 0.000003498 -0.000006654 -0.000001791 0.000002713 0.000002423 -0.000000189 0.000006478 0.000001226 -0.000011458 -0.000004601 -0.000003028 -0.000001510 0.000006057 -0.000010681 0.000011750 0.000006860 0.000000405 -0.000000162 0.000004161 0.000005279 0.000001157 -0.000006001 -0.000006572 -0.000001772 -0.000012162 -0.000009215 -0.000017473 -0.000002154 -0.000005258 0.000006444 0.000001348 0.000015413 0.000003728 0.000008877 -0.000003319 0.000007918 0.000000581 0.000008517 0.000004103 -0.000001662 -0.000009146 -0.000006954 0.000007128 0.000001125 0.000001739 0.000006612 -0.000003609 -0.000001434 -0.000005913 -0.000003566 0.000004012 -0.000011086 0.000001156 0.000012958 -0.000000624 0.000004157 0.000003468 0.000005626 0.000001505 -0.000002685 -0.000004079 0.000000626 -0.000001715 -0.000009400 -0.000005364 -0.000009555 0.000000675 -0.000003279 0.000004543 -0.000000127 0.000005786 0.000000759 0.000002699 -0.000002621 0.000002102 0.000004743 0.000004802 0.000001077 -0.000004836 -0.000001643 -0.000003836 -0.000000074 -0.000006011 -0.000007489 0.000000083 -0.000000698 0.000004578 0.000001636 -0.000004130 0.000002957 0.000005210 -0.000000402 -0.000005753 0.000003134 0.000005899 0.000008036 -0.000002877 -0.000004514 0.000001658 379.1291699999997 AuxInfo=1/0/N:20,21,22,14,17,15,18,16,19,8,11,9,12,10,13,3,7,4,5,6,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:41ICCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s3;s3;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000219128 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C21H19I)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 379.1291699999997 0 1 AuxInfo=1/0/N:20,21,22,14,17,15,18,16,19,8,11,9,12,10,13,3,7,4,5,6,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:41ICCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s3;s3;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12474.inp" -scrdir="/scratch/" chk=000219128-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 000219128 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 41 127 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000225 0.000070 0.075786 0.022339 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.736143e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1660.4284233590 259 599 259 76 76 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 41 41 41 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 0 379.1291699999997 AuxInfo=1/0/N:20,21,22,14,17,15,18,16,19,8,11,9,12,10,13,3,7,4,5,6,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:41ICCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s3;s3;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.597535 0.000000 3.118500 1.578965 0.000000 5.651574 1.562505 2.555853 0.000000 5.044154 1.555030 2.501294 2.583208 0.000000 5.189967 1.557387 2.605010 2.482480 2.587011 0.000000 2.227412 2.605770 1.534814 3.944554 2.899646 3.254226 0.000000 6.903512 2.602208 3.815187 1.419727 2.960115 3.380464 5.077014 0.000000 5.410261 2.568992 3.113519 3.053477 1.422069 3.897836 3.559210 3.116063 0.000000 4.819081 2.617825 2.950552 3.541117 3.750348 1.417569 3.307248 4.639866 5.046474 0.000000 5.752042 2.591155 2.963949 1.419868 3.879045 3.222155 4.483646 2.431357 4.272417 3.837668 0.000000 5.535547 2.607012 3.491266 3.805549 1.417262 2.952817 3.356191 4.058805 2.432934 3.973137 5.104354 0.000000 6.567189 2.568199 3.925438 3.055283 3.120154 1.422056 4.537962 3.402064 4.400372 2.430230 3.931956 3.159547 0.000000 8.002483 3.904624 4.961932 2.467073 4.359592 4.560182 6.336714 1.412196 4.337061 5.704899 2.813532 5.451446 4.459350 0.000000 6.190127 3.877697 4.354602 4.422112 2.467882 5.051299 4.450077 4.261736 1.410366 6.190485 5.666596 2.817401 5.386469 5.386847 0.000000 5.949277 3.915325 4.364239 4.685913 4.927463 2.466894 4.590078 5.624067 6.290180 1.415185 4.902906 4.896448 2.810361 6.575927 7.362185 0.000000 7.030450 3.897162 4.339789 2.467054 5.029720 4.444711 5.870538 2.813618 5.230532 5.073730 1.411954 6.270177 4.877671 2.435782 6.555680 5.971156 0.000000 6.302335 3.904914 4.634999 4.974078 2.465272 4.364467 4.291069 4.994897 2.813240 5.352724 6.321085 1.414718 4.430528 6.321403 2.437701 6.214035 7.415516 0.000000 7.436516 3.879563 5.073088 4.327416 4.461704 2.469088 5.541866 4.650940 5.779152 2.815969 4.975856 4.257834 1.409052 5.525815 6.694013 2.435918 5.804155 5.434096 0.000000 8.066288 4.422029 5.183114 2.861759 5.233197 5.007284 6.680770 2.451065 5.266215 5.897373 2.451070 6.424749 5.109523 1.412741 6.444820 6.737358 1.413074 7.425019 6.056949 0.000000 6.608436 4.411022 4.997177 5.232139 2.860148 5.248033 4.772298 5.086761 2.449892 6.327115 6.565486 2.452966 5.406374 6.300811 1.415084 7.337981 7.546565 1.411882 6.554320 7.441388 0.000000 7.178339 4.418541 5.259521 5.016084 5.225253 2.862863 5.571910 5.639263 6.607599 2.453066 5.400599 5.023135 2.448708 6.509151 7.588255 1.410901 6.304908 6.256668 1.415108 6.817634 7.444973 0.000000 3.297762 2.189570 1.104571 2.682116 2.790837 3.526501 2.161273 3.789509 2.865887 4.015265 2.997097 3.985655 4.733240 4.808867 4.082345 5.428214 4.210294 4.936723 5.976642 4.989881 4.986103 6.275793 0.000000 3.133524 2.215739 1.102915 2.840941 3.475009 2.786477 2.168175 4.241748 4.149208 2.705609 2.736235 4.412227 4.167446 5.212514 5.434968 4.041688 4.079496 5.641443 5.136682 5.156928 6.081303 5.095258 1.767946 0.000000 2.713651 2.881454 2.220424 4.354380 3.218906 2.977377 1.099407 5.476862 4.186195 2.748198 4.924547 3.293233 4.187515 6.775606 5.017033 3.846230 6.336484 4.300805 4.977557 7.151038 5.074606 4.845125 3.108243 2.608587 0.000000 2.712736 2.983787 2.210217 4.318172 2.683525 3.835269 1.098143 5.233656 3.061824 4.152837 5.073030 2.997538 4.946257 6.540699 3.669653 5.407377 6.411803 3.617108 6.035772 7.055611 3.924080 6.239530 2.478139 3.095472 1.802286 0.000000 7.173803 2.805819 4.158748 2.180967 2.587043 3.549100 5.181336 1.094968 2.677617 4.934012 3.429304 3.461277 3.348179 2.167044 3.581268 5.877710 3.908462 4.200690 4.621380 3.435467 4.258106 5.759511 4.174433 4.789061 5.524918 5.146958 0.000000 5.434742 2.753520 3.073661 2.770013 2.181838 4.251725 3.842640 2.848637 1.096299 5.351435 3.764943 3.429795 4.863434 3.862402 2.168548 6.661887 4.579944 3.909483 6.271443 4.628951 3.437688 7.061828 2.498735 3.986789 4.636834 3.498453 2.722902 0.000000 3.899357 2.854553 2.561454 3.824607 4.047005 2.190260 2.780876 5.103545 5.203163 1.094734 3.906345 4.410328 3.435464 6.155422 6.370513 2.158645 5.204718 5.742876 3.910159 6.207876 6.608249 3.429413 3.612138 2.075847 2.297327 3.788410 5.487464 5.401748 0.000000 5.062631 2.797436 2.662878 2.187677 4.246839 3.271585 4.105790 3.433061 4.755761 3.484183 1.094818 5.404122 4.251889 3.907875 6.163380 4.566559 2.159796 6.680120 5.176391 3.430831 7.010677 5.318425 2.823350 2.057080 4.512741 4.871530 4.349209 4.293239 3.289541 0.000000 5.653064 2.821488 3.730100 4.114476 2.178373 2.561615 3.499955 4.499309 3.430282 3.376193 5.306670 1.094476 2.638659 5.870604 3.911763 4.074949 6.511484 2.170565 3.484522 6.759559 3.437556 4.128191 4.466109 4.465225 3.093806 3.394054 4.005852 4.342622 3.950430 5.499728 0.000000 7.115787 2.746316 4.287514 2.952926 2.908326 2.180162 4.985154 2.835960 3.988508 3.426475 4.049023 2.989486 1.095448 3.876024 4.863902 3.905653 4.837506 4.084063 2.165483 4.775547 4.910201 3.435050 4.904947 4.704892 4.799610 5.203997 2.533797 4.470134 4.350421 4.613821 2.755428 0.000000 8.961445 4.773575 5.917469 3.453226 4.973876 5.390034 7.222086 2.172974 4.819887 6.609521 3.909490 5.941311 5.079235 1.096017 5.656386 7.410063 3.432730 6.640176 6.079446 2.179321 6.520541 7.189251 5.733975 6.251478 7.649826 7.321262 2.484693 4.409192 7.135313 5.003846 6.407962 4.322039 0.000000 6.744222 4.739877 5.079241 5.073012 3.454951 6.023186 5.229052 4.800540 2.172487 7.162412 6.215934 3.913232 6.377188 5.740735 1.095883 8.377075 6.968313 3.434067 7.709997 6.768407 2.181477 8.625728 4.600328 6.134663 5.913594 4.409942 4.172217 2.488532 7.279960 6.749817 5.007612 5.800771 5.910567 0.000000 6.042857 4.790282 4.964139 5.574929 5.845457 3.452131 5.043557 6.607738 7.185738 2.174543 5.618140 5.803454 3.906212 7.520226 8.259373 1.095915 6.667251 7.090078 3.433175 7.556127 8.226171 2.177726 6.030834 4.483963 4.234820 5.939872 6.919126 7.525265 2.469302 5.109475 4.963402 5.001510 8.394806 9.265715 0.000000 7.366221 4.762924 4.970152 3.453370 5.997231 5.214736 6.482164 3.909514 6.203901 5.616590 2.173029 7.240073 5.723240 3.432450 7.543523 6.431411 1.095955 8.420473 6.524456 2.179308 8.561309 6.855678 4.823001 4.506568 6.946669 7.115888 5.004394 5.500700 5.625640 2.474314 7.430616 5.797753 4.344188 7.923292 6.991122 0.000000 6.924902 4.778968 5.502602 5.914335 3.451307 4.974474 4.984746 5.928660 3.909112 5.835262 7.253903 2.174866 4.892982 7.243697 3.434453 6.509860 8.364854 1.095931 5.675146 8.369742 2.178373 6.444815 5.906445 6.457140 4.801683 4.330038 5.099889 5.005374 6.279207 7.574984 2.488996 4.606118 7.517638 4.345541 7.337830 9.366467 0.000000 8.488071 4.738983 6.048600 5.031468 5.136930 3.455532 6.531374 5.081996 6.376221 3.911773 5.730572 4.824732 2.171269 5.820418 7.176182 3.432515 6.397395 5.839535 1.095877 6.445895 6.949120 2.181571 6.894867 6.167349 5.979950 6.938018 4.934874 6.902195 5.005995 6.057617 4.086202 2.484944 6.200628 8.169917 4.344745 7.141517 5.978482 0.000000 9.059391 5.517456 6.243457 3.957391 6.296934 6.054334 7.752074 3.445696 6.253882 6.901957 3.445434 7.474890 6.072505 2.183219 7.367451 7.662436 2.183137 8.432193 6.922061 1.095633 8.391972 7.680861 6.000433 6.165897 8.233552 8.125948 4.340195 5.569605 7.213324 4.333493 7.813145 5.704786 2.517882 7.604074 8.450148 2.517192 9.371191 7.219440 0.000000 7.417174 5.506294 6.040253 6.295732 3.955798 6.313522 5.712008 6.062558 3.444102 7.369933 7.628006 3.447558 6.404741 7.207444 2.184444 8.336963 8.567610 2.182188 7.490733 8.391504 1.095653 8.398028 5.978813 7.132175 5.999550 4.784073 5.180316 4.342513 7.646258 8.087381 4.342575 5.867432 7.324099 2.519013 9.210835 9.587778 2.516411 7.809983 9.302264 0.000000 8.079043 5.513929 6.323385 6.063448 6.287531 3.958441 6.573494 6.628338 7.674469 3.447478 6.378337 5.991484 3.443360 7.413453 8.613993 2.181129 7.192349 7.154624 2.185331 7.681213 8.393544 1.095579 7.350614 6.103689 5.779608 7.248527 6.737004 8.147123 4.330943 6.272163 5.039732 4.340307 8.042588 9.661334 2.515590 7.674729 7.232991 2.520549 8.477720 9.306921 0.000000 C21H19I 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 0 379.1291699999997 AuxInfo=1/0/N:20,21,22,14,17,15,18,16,19,8,11,9,12,10,13,3,7,4,5,6,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:41ICCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s3;s3;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2316753 0.1321513 0.1256149 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= 14365 NPrTT= 72514 LenC2= 13297 LenP2D= 43192. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 259 RedAO= T EigKep= 7.62D-04 NBF= 259 NBsUse= 259 1.00D-06 EigRej= -1.00D+00 NBFU= 259 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 256 257 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -821.639552650334 -821.743536117483 -0.103983467149 -821.915216495998 -0.171680378516 -821.921703431453 -0.006486935455 -821.929961307053 -0.008257875599 -821.930449918882 -0.000488611829 -821.930518241429 -0.000068322548 -821.930526243523 -0.000008002094 -821.930527231750 -0.000000988227 -821.930527300100 -0.000000068350 -821.930527304538 -0.000000004438 -821.930527306341 -0.000000001803 -821.930527306401 -0.000000000060 -821.930527306355 0.000000000046 -821.930527306 14 8.095085904112e+02 -5.222015117671e+03 1.930147576595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=575862566. IVT= 223411 IEndB= 223411 NGot= 939524096 MDV= 372449401 LenX= 372449401 LenY= 372381879 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523423 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=575651426. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 4.12D+02 7.30D+00. AX will form 126 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 8.33D+01 1.28D+00. 123 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 3.27D-01 8.28D-02. 123 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 9.05D-05 8.44D-04. 84 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 3.44D-08 1.71D-05. 7 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 4.15D-12 1.43D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.93D-15 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 589 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.854 15.615 241.791 1.814 -1.980 229.073 435.054 64.512 445.943 -16.463 -7.434 428.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5292.600S 2017-11-28T10:22:48.000+01:00 -9.94411 -9.94260 -9.92253 -9.92239 -9.92141 -9.91453 -9.91157 -9.91122 -9.91093 -9.90974 -9.90918 -9.90886 -9.90875 -9.90830 -9.90826 -9.90805 -9.90754 -9.90735 -9.90629 -9.90565 -9.90482 -0.80327 -0.77764 -0.77541 -0.74603 -0.70304 -0.68241 -0.68067 -0.67664 -0.67400 -0.67163 -0.63610 -0.59832 -0.56288 -0.55671 -0.54596 -0.54345 -0.53719 -0.53648 -0.50590 -0.47478 -0.46760 -0.45577 -0.42698 -0.41765 -0.41553 -0.41376 -0.40199 -0.39875 -0.39805 -0.38726 -0.37824 -0.37680 -0.37287 -0.37066 -0.36161 -0.34505 -0.33081 -0.32649 -0.32490 -0.32178 -0.32052 -0.30978 -0.30843 -0.30392 -0.29654 -0.28806 -0.28214 -0.23811 -0.23380 -0.23171 -0.22783 -0.22524 -0.22172 -0.21787 -0.21259 -0.06939 -0.05307 -0.04856 -0.04580 -0.04239 -0.03112 -0.02783 0.03475 0.03774 0.04892 0.08220 0.08533 0.08867 0.09041 0.09339 0.10007 0.11015 0.11870 0.12263 0.12642 0.13060 0.13139 0.13328 0.13465 0.13675 0.14242 0.14629 0.15161 0.15625 0.16682 0.17382 0.17675 0.18077 0.18656 0.19362 0.20500 0.21401 0.21784 0.21941 0.22289 0.23122 0.24056 0.24665 0.25124 0.25318 0.26080 0.26366 0.27062 0.27410 0.28225 0.28904 0.29464 0.29876 0.30688 0.31534 0.32196 0.33074 0.33286 0.33457 0.34029 0.34156 0.35334 0.35505 0.35991 0.36330 0.37079 0.37173 0.37509 0.37698 0.38473 0.38997 0.39848 0.40156 0.40830 0.40961 0.41445 0.42195 0.42635 0.42779 0.43245 0.43671 0.44013 0.45139 0.45863 0.46526 0.48250 0.48543 0.49051 0.50146 0.51210 0.51498 0.52723 0.53356 0.54402 0.56201 0.57231 0.57858 0.58554 0.59541 0.60131 0.61339 0.62472 0.62674 0.63025 0.63295 0.64254 0.64968 0.65877 0.66939 0.68988 0.69741 0.70784 0.71738 0.72359 0.73986 0.74797 0.77096 0.78512 0.82473 0.86174 0.87876 0.88921 0.89629 0.90146 0.91849 0.92285 0.93057 0.94143 0.95651 0.95826 0.97021 0.98080 1.00813 1.01180 1.02723 1.02869 1.05076 1.06110 1.07293 1.08265 1.10627 1.12134 1.12699 1.13987 1.17105 1.18812 1.20048 1.20832 1.21582 1.24410 1.27924 1.30218 1.33930 1.36587 1.37595 1.39607 1.40852 1.50415 1.52075 1.52646 1.54686 12.60305 22.28591 22.38183 22.39411 22.52857 22.54892 22.55673 22.56010 22.56483 22.57468 22.59260 22.63728 22.64629 22.67105 22.68499 22.69014 22.69628 22.71121 22.77336 22.77667 22.79158 22.79957 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 I C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.015993 0.035680 -0.417402 0.413814 0.332374 0.376890 -0.848270 -0.392744 -0.380509 -0.410068 -0.369014 -0.386434 -0.347181 -0.257190 -0.259608 -0.259514 -0.250549 -0.254093 -0.262893 -0.248773 -0.246118 -0.244641 0.257401 0.227073 0.308745 0.322018 0.260554 0.261077 0.243484 0.215748 0.263881 0.245589 0.227107 0.229121 0.227649 0.224885 0.227587 0.228199 0.229680 0.230419 0.230032 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 I C C C C C C C C C C C C C C C C C C C C C 0.015993 0.035680 0.067072 0.413814 0.332374 0.376890 -0.217507 -0.132190 -0.119432 -0.166583 -0.153266 -0.122553 -0.101591 -0.030083 -0.030487 -0.031865 -0.025663 -0.026507 -0.034695 -0.019092 -0.015699 -0.014609 0.00000 9.90066082e-01 1.79789711e-01 -2.59284771e-01 2.46853811e+02 1.56145940e+01 2.41790505e+02 1.81374253e+00 -1.97997519e+00 2.29072970e+02 -10.4183 -8.2907 -0.0004 0.0004 0.0006 6.5759 26.0880 30.5416 46.1842 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5800 30.3771 46.1563 54.2034 58.3432 68.4620 78.9754 98.3710 143.2705 151.3187 215.0010 225.5504 251.6641 272.4243 279.0632 293.9674 323.0053 334.7471 400.3216 407.7601 411.4700 451.0072 481.5033 526.3161 544.9464 602.1336 611.7647 615.6068 617.7784 619.5861 648.2284 691.1484 701.8184 708.8978 713.6635 749.4600 754.4200 769.3286 781.2099 840.5353 849.3526 857.9650 862.4463 883.5837 921.4842 934.3697 935.6902 973.1177 977.3256 983.2456 986.6504 990.0503 991.0046 991.4099 995.5067 996.2210 999.3529 1003.9653 1031.1128 1031.4411 1033.0158 1062.9371 1085.5887 1088.8015 1097.1263 1123.7385 1159.7391 1170.1432 1173.6802 1174.1382 1174.3897 1196.1301 1197.8099 1200.9046 1204.6701 1220.2618 1298.1001 1315.4559 1320.4561 1326.6177 1329.9666 1369.8530 1375.8554 1376.8823 1428.8306 1434.9688 1436.9453 1452.4236 1476.1504 1480.5007 1481.2219 1488.0096 1583.3360 1588.2611 1589.7523 1607.0681 1607.7564 1611.7169 3021.5477 3070.0860 3077.0033 3121.6231 3123.0029 3123.1634 3128.6816 3129.9104 3130.8337 3141.4913 3143.3933 3145.1944 3150.2664 3151.8713 3152.2911 3157.2905 3164.7166 3165.0011 3165.5962 6.7462 3.8478 4.7186 5.6952 4.4736 4.5404 5.4797 4.0989 2.9987 6.1757 4.3977 3.9608 4.1858 4.4425 5.4622 4.4700 3.9339 2.9262 2.8009 2.8581 2.8848 4.3823 3.6740 3.4407 4.4130 4.2107 4.6232 6.3073 6.3650 6.1516 5.1756 5.2159 1.8135 1.6274 1.6647 1.3404 1.7086 2.2968 1.8873 2.1416 1.2652 1.2786 1.2634 3.1319 1.4239 1.6866 1.4331 1.6960 1.4026 1.3852 1.4608 5.6426 5.1678 4.8853 1.4579 1.4467 1.3190 3.3827 2.2036 2.3075 2.2504 3.8900 1.6485 1.6051 1.7060 1.4777 3.1582 2.3738 1.0557 1.0813 1.0583 1.1475 1.1206 1.1857 1.3131 2.2074 1.2529 1.3852 1.3258 1.3374 1.3362 5.0265 7.2908 7.1431 2.2238 2.2375 2.2447 1.1084 1.5102 2.0770 1.9443 1.4972 5.7272 5.9026 6.1436 6.0332 5.9453 6.0144 1.0598 1.0571 1.1017 1.0851 1.0844 1.0844 1.0873 1.0873 1.0876 1.0928 1.0919 1.0917 1.0955 1.0955 1.0947 1.1089 1.1012 1.1011 1.1011 0.0026 0.0021 0.0059 0.0099 0.0090 0.0125 0.0201 0.0234 0.0363 0.0833 0.1198 0.1187 0.1562 0.1943 0.2506 0.2276 0.2418 0.1932 0.2645 0.2800 0.2878 0.5252 0.5019 0.5616 0.7721 0.8995 1.0194 1.4083 1.4312 1.3914 1.2813 1.4680 0.5263 0.4819 0.4995 0.4436 0.5729 0.8009 0.6786 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