Gaussian 09 GINC-KIMIK2064 CBGUSER 000286006 EM64L-G09RevD.01 28-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 304.1768999999998 0 1 AuxInfo=1/0/N:16,17,23,20,21,12,14,11,22,18,19,13,15,10,6,9,8,7,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,16.2,17.2,18.2,20.1/rA:39OOOO1NNN2N2N2NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3s5s11;s3s12;s1s2;s15;s15;s4s6s14;s5s8;s5s7;s7s19;s9s10s21;s8s9;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s6;s6;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21548.inp" -scrdir="/scratch/" chk=000286006.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286006 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 19 20 21 23 11 15 12 15 13 14 18 13 19 20 18 35 36 20 21 19 23 22 23 22 38 39 12 13 24 14 25 26 18 27 16 17 28 29 30 31 32 33 21 34 22 37 1.4298 1.4569 1.4288 1.4645 1.4395 1.4469 1.214 1.4793 1.4024 1.4438 1.3933 1.0108 1.0045 1.332 1.4084 1.3737 1.3607 1.3824 1.3701 1.3695 1.0087 1.0071 1.5536 1.5523 1.1118 1.5463 1.1056 1.1192 1.5334 1.1185 1.5133 1.5106 1.1003 1.0969 1.0984 1.101 1.0957 1.1008 1.4372 1.0918 1.4264 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 13 13 13 19 18 18 35 20 19 22 22 22 38 1 1 1 12 12 13 2 2 2 11 11 14 3 3 3 5 5 11 3 3 3 12 12 18 1 1 1 2 2 16 15 15 15 28 28 29 15 15 15 31 31 32 4 4 6 5 5 8 5 5 7 7 7 19 9 9 10 8 8 9 1 2 3 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 15 14 19 20 20 35 36 36 21 23 23 38 39 39 12 13 24 13 24 24 11 14 25 14 25 25 5 11 26 11 26 26 12 18 27 18 27 27 2 16 17 16 17 17 28 29 30 29 30 30 31 32 33 32 33 33 6 14 14 8 21 21 7 34 34 19 22 22 10 21 21 9 37 37 110.7771 109.9725 111.2498 126.3087 127.2906 106.1354 119.3743 123.9507 116.3544 106.123 113.4696 118.6479 120.1593 120.8497 118.9902 105.1423 109.6812 105.0909 105.2394 116.8227 114.4095 105.1704 109.5168 105.5458 105.6994 115.5912 114.8421 107.491 107.3286 104.7503 112.3062 110.7437 113.6846 107.5457 108.9971 103.2816 114.3617 111.6776 110.3145 104.0639 110.1212 107.4671 110.2393 107.5668 116.6032 111.8871 111.4299 111.12 107.484 106.7779 107.9103 110.5399 112.4666 110.9615 108.2689 106.8241 107.5552 120.4592 125.0093 114.5254 129.9486 105.6284 124.4194 111.927 120.424 127.605 110.1859 132.7852 117.0287 118.5967 118.8873 122.5159 127.5434 116.7313 115.7252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 11 15 15 15 12 12 12 14 14 14 13 13 13 19 19 19 20 20 20 13 13 20 20 13 13 19 19 35 35 36 36 21 21 20 20 23 23 19 19 23 23 22 22 38 38 39 39 1 1 1 13 13 13 24 24 24 1 1 1 12 12 12 24 24 24 2 2 2 11 11 11 25 25 25 3 3 12 12 27 27 1 1 1 2 2 2 17 17 17 1 1 1 2 2 2 16 16 16 5 5 8 8 7 7 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 11 11 11 15 15 15 12 12 12 15 15 15 13 13 13 14 14 14 13 13 13 13 13 13 19 19 19 19 20 20 20 20 18 18 18 18 20 20 21 21 19 19 23 23 22 22 23 23 22 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 12 13 24 2 16 17 11 14 25 1 16 17 5 11 26 12 18 27 3 11 26 3 11 26 8 21 8 21 7 34 7 34 4 14 4 14 5 34 19 22 5 21 9 37 10 21 8 37 9 21 9 21 2 14 25 2 14 25 2 14 25 3 5 26 3 5 26 3 5 26 3 18 27 3 18 27 3 18 27 4 6 4 6 4 6 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 22 7 22 9 10 9 10 -10.0727 102.6328 -133.9302 19.9463 -98.1914 133.8382 16.7144 -96.4615 139.3957 -22.6714 95.385 -136.4921 102.8034 -18.2075 -139.3582 15.5611 -108.9379 133.77 -172.9854 -55.1565 73.1357 13.7654 131.5943 -100.1135 6.3982 -174.2794 -179.1887 0.1337 174.2424 -7.9913 -0.0983 177.6679 -1.9265 177.217 -175.1795 3.964 0.0162 -177.5525 0.0718 179.9233 179.9305 0.7216 -0.3651 179.7277 -179.7093 0.1821 -0.0738 179.8342 -179.9613 0.1515 -0.2856 179.8272 -4.0701 111.7642 -120.0303 -119.877 -4.0427 124.1628 111.9742 -132.1915 -3.986 -99.4439 142.631 15.9037 13.1985 -104.7266 128.5461 142.7832 24.858 -101.8693 106.4464 -132.3593 -6.195 -6.3855 114.8088 -119.0269 -135.0356 -13.8413 112.323 2.0053 -177.0933 -118.3848 62.5166 114.7443 -64.3543 49.7178 170.0827 -69.5351 -64.5444 55.8205 176.2027 172.47 -67.1651 53.2172 36.5484 157.6926 -81.78 148.0686 -90.7872 29.7402 -87.572 33.5722 154.0996 -0.1314 179.991 179.2389 -0.6388 -179.6996 0.1872 0.1439 -179.9693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 75222 LenC2= 12620 LenP2D= 40295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.39D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00153 0.00253 0.00363 0.00475 0.00818 0.01252 0.01441 0.01679 0.01703 0.01732 0.01756 0.01857 0.01954 0.02050 0.02093 0.02095 0.02188 0.02302 0.02795 0.03323 0.03759 0.03983 0.04185 0.04790 0.04857 0.05055 0.05303 0.05555 0.05760 0.05824 0.05880 0.05915 0.06045 0.06479 0.07338 0.07871 0.08027 0.08319 0.08951 0.09531 0.09982 0.14214 0.15039 0.15558 0.15817 0.15913 0.15964 0.16000 0.16002 0.16004 0.16011 0.16022 0.16056 0.16107 0.16345 0.16950 0.18297 0.19958 0.20877 0.23219 0.23577 0.24091 0.24571 0.24840 0.24971 0.25006 0.25098 0.25117 0.25572 0.26805 0.28199 0.29622 0.30791 0.31594 0.31786 0.31913 0.32537 0.33092 0.33233 0.33290 0.33595 0.33650 0.33761 0.33865 0.34018 0.34144 0.34727 0.35002 0.35388 0.36024 0.36261 0.37162 0.38694 0.39964 0.40437 0.41389 0.43196 0.44258 0.45815 0.46192 0.46422 0.46641 0.46925 0.47319 0.49326 0.49999 0.51086 0.51797 0.55109 0.90432 RFO step: Lambda=-9.16406510D-09. 1 2 3 0.00210081 0.00000294 0.00000000 0.00000102 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 2.78156 2.81393 2.76969 2.82430 2.77397 2.78273 2.37982 2.80550 2.66152 2.66661 2.61954 1.92761 1.92726 2.53530 2.65895 2.58603 2.58265 2.60083 2.58323 2.58621 1.92362 1.92303 2.95255 2.92399 2.08184 2.95720 2.08029 2.08431 2.92916 2.08844 2.90383 2.88254 2.08445 2.08641 2.08586 2.08434 2.08518 2.08122 2.68614 2.05084 2.69250 2.06748 1.91814 1.88908 1.89975 2.25754 2.16118 1.85317 2.06629 2.13890 2.07771 1.81623 1.95926 2.06080 2.08851 2.07895 2.11566 1.83789 1.94150 1.88624 1.83417 2.00771 1.95360 1.84340 1.97292 1.86233 1.84103 1.97817 1.96468 1.92014 1.85913 1.85009 1.97149 1.91568 1.94258 1.86166 1.95896 1.85748 1.98266 1.90342 1.89505 1.82345 1.92606 1.89236 1.94247 1.87977 1.99128 1.94112 1.92027 1.91005 1.90987 1.88695 1.89471 1.91772 1.92388 1.91620 1.89867 1.90168 1.90541 2.14515 2.16916 1.96887 2.26260 1.83092 2.18964 1.97816 2.11166 2.19188 1.94628 2.29685 2.04002 2.07698 2.07865 2.12756 2.23799 2.02523 2.01997 -0.10596 1.87192 -2.26004 0.34148 -1.74813 2.34245 0.39406 -1.61032 2.50400 -0.45679 1.62175 -2.46660 1.64270 -0.49980 -2.57040 0.40889 -1.77312 2.43929 -2.65222 -0.57735 1.60165 0.67326 2.74812 -1.35607 0.16034 -2.98678 -3.14007 -0.00401 2.99927 -0.19768 0.00544 3.09168 0.00501 -3.13992 -3.11090 0.02735 -0.00429 -3.08752 0.00154 3.13414 3.13632 0.00129 -0.00426 3.13966 -3.13752 0.00437 0.00149 3.14076 3.12962 -0.01228 0.00045 -3.14144 -0.17630 1.91709 -2.20903 -2.22823 -0.13484 2.02223 1.89832 -2.29148 -0.13441 -1.59900 2.57427 0.40996 0.38121 -1.72871 2.39017 2.57201 0.46209 -1.70222 1.85056 -2.26513 -0.14895 -0.15524 2.01226 -2.15475 -2.32083 -0.15333 1.96285 0.15129 -2.98691 -1.96255 1.18244 2.19978 -0.93842 0.92781 3.04692 -1.15587 -1.08835 1.03076 3.11116 3.06331 -1.10077 0.97963 1.08541 -3.10547 -1.00579 3.04916 -1.14172 0.95795 -1.06844 1.02387 3.12354 0.00164 -3.13241 3.13801 0.00395 -3.13896 0.00293 -0.00675 3.13515 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 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 -0.00002 0.00003 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 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 -0.00001 0.00001 0.00000 -0.00001 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 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0.00024 -0.00012 -0.00005 -0.00006 0.00001 0.00004 -0.00006 -0.00002 -0.00011 -0.00004 -0.00007 0.00002 -0.00001 0.00002 0.00012 -0.00001 0.00001 0.00009 0.00000 -0.00005 0.00015 -0.00007 0.00001 0.00005 -0.00015 0.00004 -0.00004 0.00003 -0.00005 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00004 -0.00003 0.00000 0.00003 0.00004 0.00002 0.00004 0.00005 0.00003 0.00007 0.00008 0.00006 -0.00003 0.00002 -0.00004 -0.00003 0.00003 -0.00003 -0.00004 0.00001 -0.00004 -0.00023 -0.00020 -0.00026 -0.00023 -0.00021 -0.00018 0.00010 0.00011 0.00011 0.00009 0.00010 0.00009 0.00011 0.00012 0.00011 0.00021 0.00021 0.00018 0.00020 0.00020 0.00017 0.00021 0.00021 0.00019 0.00000 -0.00002 0.00007 0.00005 -0.00008 0.00001 -0.00005 0.00003 -0.00007 0.00000 0.00000 -0.00001 0.00016 -0.00004 0.00000 -0.00010 0.00001 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00006 0.00002 0.00002 -0.00005 0.00001 0.00001 0.00000 0.00000 -0.00002 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0.00031 -0.00014 0.00007 0.00015 0.00009 0.00000 0.00000 0.00022 -0.00004 -0.00004 0.00017 -0.00008 -0.00006 0.00009 -0.00012 -0.00009 -0.00011 0.00007 0.00004 0.00051 0.00050 0.00052 0.00049 0.00048 0.00050 0.00052 0.00050 0.00052 -0.00031 -0.00042 -0.00048 -0.00027 -0.00038 -0.00045 -0.00043 -0.00054 -0.00060 -0.00055 -0.00064 -0.00057 -0.00055 -0.00064 -0.00057 -0.00053 -0.00062 -0.00055 0.00120 0.00099 0.00130 0.00110 0.00131 0.00111 0.00061 0.00062 0.00062 0.00063 0.00064 0.00064 0.00063 0.00065 0.00065 0.00048 0.00049 0.00047 0.00045 0.00046 0.00044 0.00047 0.00048 0.00045 -0.00014 -0.00015 0.00007 0.00006 -0.00001 0.00001 -0.00001 0.00002 2.78149 2.81393 2.76968 2.82430 2.77413 2.78269 2.37982 2.80540 2.66153 2.66655 2.61954 1.92761 1.92725 2.53529 2.65892 2.58604 2.58265 2.60082 2.58321 2.58621 1.92362 1.92303 2.95262 2.92401 2.08186 2.95715 2.08030 2.08432 2.92916 2.08844 2.90381 2.88253 2.08445 2.08640 2.08586 2.08435 2.08517 2.08122 2.68617 2.05084 2.69250 2.06748 1.91813 1.88912 1.89971 2.25799 2.16096 1.85315 2.06631 2.13889 2.07771 1.81618 1.95928 2.06079 2.08851 2.07895 2.11565 1.83790 1.94150 1.88631 1.83420 2.00755 1.95365 1.84341 1.97291 1.86234 1.84104 1.97814 1.96471 1.92015 1.85909 1.84999 1.97170 1.91565 1.94252 1.86165 1.95895 1.85751 1.98255 1.90340 1.89517 1.82343 1.92606 1.89237 1.94249 1.87975 1.99130 1.94113 1.92032 1.91002 1.90985 1.88695 1.89469 1.91776 1.92386 1.91619 1.89867 1.90167 1.90540 2.14514 2.16913 1.96891 2.26267 1.83090 2.18961 1.97822 2.11170 2.19179 1.94631 2.29681 2.04003 2.07698 2.07865 2.12755 2.23798 2.02521 2.01999 -0.10647 1.87145 -2.26040 0.34179 -1.74782 2.34273 0.39372 -1.61066 2.50363 -0.45676 1.62177 -2.46657 1.64285 -0.49987 -2.57034 0.40929 -1.77257 2.43968 -2.64877 -0.57381 1.60524 0.67500 2.74996 -1.35418 0.15890 -2.98800 -3.14008 -0.00379 3.00045 -0.19646 0.00520 3.09148 0.00511 -3.13961 -3.11104 0.02742 -0.00414 -3.08743 0.00154 3.13415 3.13654 0.00124 -0.00430 3.13982 -3.13760 0.00431 0.00158 3.14065 3.12953 -0.01239 0.00052 -3.14140 -0.17579 1.91759 -2.20851 -2.22774 -0.13436 2.02273 1.89884 -2.29097 -0.13389 -1.59931 2.57385 0.40948 0.38094 -1.72909 2.38973 2.57158 0.46155 -1.70282 1.85002 -2.26577 -0.14952 -0.15579 2.01162 -2.15532 -2.32136 -0.15395 1.96230 0.15249 -2.98592 -1.96124 1.18354 2.20109 -0.93731 0.92842 3.04754 -1.15524 -1.08772 1.03140 3.11180 3.06395 -1.10012 0.98028 1.08590 -3.10498 -1.00532 3.04961 -1.14126 0.95839 -1.06797 1.02434 3.12400 0.00150 -3.13256 3.13808 0.00402 -3.13898 0.00294 -0.00676 3.13516 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.008775 0.002102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.254100e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 19 20 21 23 11 15 12 15 13 14 18 13 19 20 18 35 36 20 21 19 23 22 23 22 38 39 12 13 24 14 25 26 18 27 16 17 28 29 30 31 32 33 21 34 22 37 1.4719 1.4891 1.4657 1.4946 1.4679 1.4726 1.2593 1.4846 1.4084 1.4111 1.3862 1.02 1.0199 1.3416 1.4071 1.3685 1.3667 1.3763 1.367 1.3686 1.0179 1.0176 1.5624 1.5473 1.1017 1.5649 1.1008 1.103 1.55 1.1052 1.5366 1.5254 1.103 1.1041 1.1038 1.103 1.1034 1.1013 1.4214 1.0853 1.4248 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 13 13 13 19 18 18 35 20 19 22 22 22 38 1 1 1 12 12 13 2 2 2 11 11 14 3 3 3 5 5 11 3 3 3 12 12 18 1 1 1 2 2 16 15 15 15 28 28 29 15 15 15 31 31 32 4 4 6 5 5 8 5 5 7 7 7 19 9 9 10 8 8 9 1 2 3 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 15 14 19 20 20 35 36 36 21 23 23 38 39 39 12 13 24 13 24 24 11 14 25 14 25 25 5 11 26 11 26 26 12 18 27 18 27 27 2 16 17 16 17 17 28 29 30 29 30 30 31 32 33 32 33 33 6 14 14 8 21 21 7 34 34 19 22 22 10 21 21 9 37 37 109.9011 108.2364 108.8474 129.3475 123.8266 106.1786 118.3898 122.55 119.0441 104.0622 112.2571 118.075 119.6626 119.1152 121.2183 105.3031 111.2397 108.0734 105.0903 115.0336 111.9332 105.6191 113.0403 106.7037 105.4833 113.3409 112.5678 110.0162 106.5204 106.0023 112.9583 109.7605 111.3015 106.6653 112.2402 106.4257 113.5982 109.058 108.5782 104.4761 110.3554 108.4244 111.2955 107.7031 114.0917 111.2181 110.0236 109.4377 109.4275 108.1143 108.5586 109.8773 110.2302 109.79 108.7861 108.958 109.1718 122.908 124.284 112.8077 129.6377 104.9041 125.4574 113.3404 120.9891 125.5855 111.5137 131.6 116.8844 119.0022 119.0977 121.9002 128.2272 116.0371 115.7356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 11 11 11 15 15 15 12 12 12 14 14 14 13 13 13 19 19 19 20 20 20 13 13 20 20 13 13 19 19 35 35 36 36 21 21 20 20 23 23 19 19 23 23 22 22 38 38 39 39 1 1 1 13 13 13 24 24 24 1 1 1 12 12 12 24 24 24 2 2 2 11 11 11 25 25 25 3 3 12 12 27 27 1 1 1 2 2 2 17 17 17 1 1 1 2 2 2 16 16 16 5 5 8 8 7 7 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 11 11 11 15 15 15 12 12 12 15 15 15 13 13 13 14 14 14 13 13 13 13 13 13 19 19 19 19 20 20 20 20 18 18 18 18 20 20 21 21 19 19 23 23 22 22 23 23 22 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 12 13 24 2 16 17 11 14 25 1 16 17 5 11 26 12 18 27 3 11 26 3 11 26 8 21 8 21 7 34 7 34 4 14 4 14 5 34 19 22 5 21 9 37 10 21 8 37 9 21 9 21 2 14 25 2 14 25 2 14 25 3 5 26 3 5 26 3 5 26 3 18 27 3 18 27 3 18 27 4 6 4 6 4 6 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 22 7 22 9 10 9 -6.0712 107.2529 -129.4909 19.5656 -100.1605 134.2126 22.5777 -92.2646 143.4689 -26.172 92.9196 -141.3259 94.1196 -28.6363 -147.273 23.4278 -101.5925 139.7613 -151.9609 -33.08 91.7676 38.5747 157.4556 -77.6968 9.187 -171.1296 -179.913 -0.2296 171.8456 -11.3264 0.3119 177.14 0.2872 -179.9042 -178.2413 1.5673 -0.2457 -176.9019 0.0882 179.5731 179.698 0.0737 -0.2441 179.8891 -179.7667 0.2502 0.0853 179.9525 179.3138 -0.7036 0.0261 -179.9914 -10.1013 109.8413 -126.568 -127.668 -7.7255 115.8652 108.7656 -131.2918 -7.7011 -91.616 147.4946 23.4891 21.8418 -99.0476 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.1768999999998 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6.562568 7.576462 8.267449 7.436015 7.319279 5.361364 0.000000 5.306286 3.393720 4.036823 3.245547 5.312883 1.019859 6.684244 6.393852 8.115641 8.800979 4.477603 2.976041 4.848755 2.599054 4.766513 5.117878 5.782798 2.117297 6.048320 5.791532 6.812468 7.842350 7.431290 5.025909 2.698598 5.806199 2.525337 4.794005 5.029002 6.213056 6.776367 5.781006 5.860057 5.673625 1.758043 0.000000 5.659163 6.770631 6.584712 6.822903 4.570508 7.615851 5.193884 2.092235 2.089120 4.452277 4.863184 5.828007 5.291184 6.738400 6.902550 8.064394 7.392322 6.922663 3.264168 5.495048 3.806594 3.322420 1.094061 3.806522 5.513252 5.684377 7.764380 7.936071 8.957128 8.386397 7.668016 8.363565 6.762464 6.545390 8.005670 7.953137 0.000000 8.303538 9.153558 6.932744 6.000833 4.771313 7.982964 2.785083 4.834737 3.287906 1.017937 7.063746 7.731550 6.248425 7.510141 9.458830 9.959803 10.618056 6.986750 4.046231 4.121041 2.645340 2.070758 4.419140 6.632322 7.604878 6.615512 8.546417 9.242923 10.829581 10.384723 10.964845 11.491655 10.417689 4.888266 7.990914 8.837604 5.348040 0.000000 8.711831 9.647839 7.925962 7.105350 5.589493 8.812508 4.099064 4.792314 2.550480 1.017626 7.529387 8.287313 7.018837 8.380285 9.946668 10.667907 10.923682 7.932498 4.490022 5.331836 3.354275 2.064895 3.908758 6.862009 8.025174 7.397705 9.468807 10.093551 11.568699 11.065842 11.250461 11.846968 10.559631 6.258608 8.828696 9.582925 4.568878 1.773570 0.000000 0.4593440 0.1744889 0.1474037 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= 255 255 255 255 256 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 75222 LenC2= 12644 LenP2D= 40360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.50D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 254 254 254 254 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1132.60419221205 -1132.53710816643 0.067084045619 -1132.87572473413 -0.338616567700 -1132.81369325965 0.062031474480 -1132.94944525805 -0.135751998407 -1132.97556031940 -0.026115061343 -1132.97652057047 -0.000960251073 -1132.97671580879 -0.000195238315 -1132.97672782175 -0.000012012969 -1132.97663091003 0.000096911729 -1132.97663352558 -0.000002615551 -1132.97663183026 0.000001695320 -1132.97663414861 -0.000002318357 -1132.97663421040 -0.000000061784 -1132.97663421428 -0.000000003879 -1132.97663421446 -0.000000000189 -1132.97663421452 -0.000000000060 -1132.97663421456 -0.000000000036 -1132.97663421 18 1.128623860183e+03 -6.734179944821e+03 2.429599637331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. -1.92904005e+00 -3.99059006e-01 7.04586649e-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 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004435993 0.022673899 -0.001873345 -0.022345021 0.003107834 0.013858437 -0.002265305 0.001033013 -0.015320544 0.048785450 -0.036589161 -0.027619568 0.010622161 -0.008397030 0.001397697 0.000694146 0.004935662 -0.003614668 0.009974219 -0.005821226 0.000991718 -0.011958776 -0.000613309 -0.003720177 0.000900123 -0.001967457 -0.000756981 -0.005484015 0.000001485 -0.001503117 0.018484977 0.000132528 0.001349503 -0.000896183 -0.009826917 0.004512747 0.012518120 -0.003569856 -0.006740626 -0.005499175 -0.009782022 -0.005612708 -0.003822266 0.004321690 0.001992233 -0.004884133 0.000376579 -0.013687873 -0.005460220 0.013369651 0.004895779 -0.050945149 0.016214482 0.034055529 0.014934355 -0.000850879 0.003326873 -0.006803985 0.017591657 -0.001708763 -0.012046622 0.005045890 -0.001532335 -0.001023570 0.005725182 0.002309127 0.004747705 -0.002297319 0.000532166 -0.001729276 -0.009375733 -0.006332895 0.005424159 -0.002719810 -0.004932066 0.003715544 0.000006013 0.012476020 0.003233314 -0.001534659 0.012710939 0.002476776 -0.002368922 0.000633945 -0.005012012 0.000280353 0.002257664 0.000517806 0.004454797 -0.000182733 0.000598478 0.000349113 -0.003726461 -0.005086823 0.000011522 -0.002353184 0.001847792 -0.003081851 0.000197045 0.005128799 0.003243997 0.001953559 0.005048688 -0.008142798 0.000304497 -0.010333808 0.010566635 0.003357229 -0.001818651 -0.005570151 -0.002461709 -0.003684020 -0.007302516 -0.003616392 0.007010406 0.006369635 0.004183435 0.050945149 0.010910232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1132.99532267057 -1132.99545245896 -0.000129788390 -1132.99545119705 0.000001261910 -1132.99537808799 0.000073109061 -1132.99537692273 0.000001165258 -1132.99537896985 -0.000002047118 -1132.99538112850 -0.000002158647 -1132.99538123694 -0.000000108444 -1132.99538123885 -0.000000001909 -1132.99538123958 -0.000000000732 -1132.99538123960 -0.000000000014 -1132.99538123963 -0.000000000032 -1132.99538124 12 1.128006084871e+03 -6.726874136140e+03 2.426429082909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800081 -18.789176 -18.781953 -18.752634 -14.065345 -14.040932 -14.021074 -14.001639 -13.998709 -13.993651 -10.023209 -10.018395 -10.013782 -9.991321 -9.986194 -9.983164 -9.976431 -9.972498 -9.962857 -9.958667 -9.933109 -9.896107 -9.894840 -1.006540 -0.982970 -0.962492 -0.946324 -0.915322 -0.899607 -0.858756 -0.847892 -0.821513 -0.790218 -0.752654 -0.711749 -0.696200 -0.685046 -0.639742 -0.620696 -0.603775 -0.593246 -0.568128 -0.558859 -0.539554 -0.537791 -0.519174 -0.513408 -0.499195 -0.471849 -0.465435 -0.460620 -0.456251 -0.441198 -0.437871 -0.425596 -0.417876 -0.412118 -0.402879 -0.395665 -0.392565 -0.384380 -0.377108 -0.368665 -0.358226 -0.357485 -0.348959 -0.346068 -0.341352 -0.328914 -0.317251 -0.314440 -0.309513 -0.291931 -0.263191 -0.255342 -0.251139 -0.249227 -0.243094 -0.235930 -0.229801 -0.224492 -0.214436 -0.198889 -0.194217 -0.057105 -0.045154 -0.036282 -0.011615 0.009724 0.031319 0.045723 0.049243 0.066565 0.076403 0.085063 0.092112 0.096780 0.099475 0.104509 0.108827 0.111924 0.115361 0.120435 0.125444 0.129052 0.135848 0.146793 0.148663 0.151386 0.158897 0.165661 0.173965 0.178934 0.183910 0.184677 0.192179 0.195740 0.201286 0.207041 0.212154 0.220244 0.231851 0.240499 0.242442 0.243703 0.251096 0.262781 0.267165 0.272281 0.277123 0.281510 0.289546 0.293530 0.298046 0.299632 0.310644 0.315737 0.320540 0.324325 0.333340 0.338296 0.344439 0.357782 0.359446 0.364713 0.368266 0.375726 0.386184 0.389624 0.393924 0.397136 0.400723 0.403397 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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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 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 1.13242 0.85925 0.94610 0.93703 0.96650 1.11305 1.32218 0.18995 0.35099 0.46136 1.13244 0.85926 0.94726 0.93099 1.11747 1.08317 1.19920 0.35070 0.28775 0.37127 1.13242 0.85929 0.94928 0.91611 1.11456 1.19017 1.09923 0.29290 0.36644 0.32334 1.13253 0.85916 0.97602 0.85776 1.03900 1.17236 1.16348 0.26739 0.36147 0.39332 1.15923 0.83093 0.82849 0.71832 0.99049 1.03135 1.05905 0.13378 0.20536 0.25846 1.15913 0.83131 0.82537 0.72688 1.04892 1.03853 1.05357 0.30373 0.30541 0.32314 1.15983 0.83025 0.88819 0.77967 0.96595 1.02006 0.91744 0.05540 0.27100 0.19841 1.15972 0.83035 0.88167 0.74558 1.04079 0.99044 0.90876 0.15194 0.21584 0.15202 1.15972 0.83040 0.88374 0.72920 1.08427 0.90452 0.95046 0.23343 0.06035 0.22799 1.15905 0.83135 0.82079 0.73881 0.99315 1.05510 1.10791 0.22444 0.30308 0.37712 1.17442 0.81386 0.74262 0.61085 0.91044 0.77110 0.88094 0.12219 0.06853 0.09136 1.17446 0.81394 0.74549 0.57091 0.75606 0.83782 0.95424 0.05118 0.06629 0.22749 1.17451 0.81392 0.75389 0.57996 0.73071 0.81987 0.96783 0.01414 0.08537 0.15679 1.17443 0.81390 0.74382 0.60333 0.91497 0.88993 0.75785 0.15398 0.04971 0.05847 1.17475 0.81379 0.77733 0.41663 0.74241 0.82119 0.83427 0.00610 0.01996 0.05019 1.17421 0.81429 0.72678 0.69396 0.91456 0.93483 0.87889 0.18733 0.22510 0.14449 1.17421 0.81426 0.72842 0.69096 0.92692 0.87841 0.92319 0.20237 0.14675 0.20816 1.17458 0.81404 0.79215 0.25145 0.80607 0.86555 0.79752 0.07030 0.13178 0.10536 1.17428 0.81407 0.76560 0.26951 0.85305 0.88974 0.84850 0.04011 0.09685 0.08885 1.17445 0.81411 0.78656 0.43024 0.89082 0.81358 0.84698 0.08769 0.13792 0.16820 1.17420 0.81401 0.75301 0.37581 0.91572 0.86255 0.86650 0.01032 0.16690 0.14628 1.17441 0.81406 0.77798 0.24970 0.88343 0.83408 0.83188 0.11660 0.02901 0.13178 1.17446 0.81423 0.78141 0.47003 0.83249 0.87834 0.84702 0.20700 0.18044 0.18770 0.50276 0.14706 0.51484 0.20775 0.51210 0.19389 0.51033 0.21910 0.50911 0.22340 0.50757 0.27369 0.50729 0.26718 0.50698 0.26918 0.50744 0.27543 0.50740 0.24751 0.50844 0.19821 0.48609 0.16813 0.49046 0.17664 0.51606 0.24092 0.48619 0.16807 0.48722 0.18183 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.278848 -0.279506 -0.243744 -0.222497 -0.215466 -0.615993 -0.086190 -0.077102 -0.064084 -0.610808 -0.186314 -0.197883 -0.096988 -0.160387 0.343386 -0.694448 -0.693631 0.191190 0.159449 -0.150552 -0.085292 0.157065 -0.373122 0.350185 0.277418 0.294001 0.270575 0.267487 0.218746 0.225530 0.223845 0.217131 0.245094 0.293353 0.345782 0.332900 0.243023 0.345745 0.330948 0.00000 -1.57497428e+00 -2.79058207e-01 5.38066150e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0032 -0.7093 1.3676 4.2894 -110.6846 -135.6996 -130.8628 -3.4389 -6.1486 -10.2616 15.0644 -9.9506 -5.1138 -3.4389 -6.1486 -10.2616 68.3101 -22.7630 -25.7822 -15.9466 -74.3952 -11.0216 -10.6096 -20.1522 18.6038 22.1620 -5559.4229 -2443.6292 -863.1519 182.9752 -97.0529 598.0946 -147.0120 -78.9343 -102.3811 -1253.7926 -1281.2714 -479.6773 -123.1490 -61.5362 268.9698 0 -1132.9953812 5.648E-9 7.023E-6 11.2000427,-7.3980479,-3.8019948,-2.5567164,-4.5713451,-7.6292491 C01 [X(C13H16N6O4)] -1.5749743 -0.2790582 0.5380662 @ 0.000018612 -0.000013315 0.000010491 0.000005044 0.000004296 -0.000001822 -0.000008274 0.000001360 0.000002032 -0.000013780 -0.000002902 0.000000994 0.000003091 0.000007270 -0.000030354 0.000001367 -0.000002249 -0.000005852 0.000008078 0.000003196 0.000001659 -0.000005019 -0.000002827 -0.000002321 -0.000004411 -0.000008388 -0.000000551 -0.000001188 -0.000005065 -0.000002579 -0.000007321 0.000019907 -0.000014702 -0.000012435 -0.000013120 0.000001435 0.000001676 -0.000005249 0.000017254 0.000010794 0.000015248 -0.000008544 -0.000012354 0.000001276 0.000000715 0.000007370 0.000005040 0.000010000 0.000004684 -0.000001673 0.000002135 -0.000006716 -0.000001126 -0.000001954 0.000000864 -0.000000274 0.000018324 -0.000006543 0.000002518 -0.000002404 -0.000005183 -0.000012675 -0.000006364 0.000000350 -0.000001143 0.000003558 0.000008486 -0.000002878 -0.000002228 0.000005135 -0.000000542 0.000004300 0.000000336 0.000000687 0.000000962 0.000003195 0.000006079 -0.000001243 -0.000004449 0.000002616 0.000000114 -0.000000241 0.000003194 -0.000000437 0.000001308 0.000006261 -0.000001843 0.000003557 0.000005333 0.000002226 0.000001552 0.000003084 0.000007646 0.000003490 0.000001867 0.000004974 0.000002101 0.000001414 0.000004486 0.000006923 0.000003528 -0.000003017 -0.000005079 -0.000001188 -0.000005837 -0.000000330 -0.000001923 -0.000003642 -0.000001719 -0.000006924 0.000005872 -0.000000855 -0.000003107 -0.000001184 -0.000002117 -0.000007605 -0.000002299 304.1768999999998 AuxInfo=1/0/N:16,17,23,20,21,12,14,11,22,18,19,13,15,10,6,9,8,7,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,16.2,17.2,18.2,20.1/rA:39OOOO1NNN2N2N2NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3s5s11;s3s12;s1s2;s15;s15;s4s6s14;s5s8;s5s7;s7s19;s9s10s21;s8s9;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s6;s6;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000286006 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H16N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.1768999999998 0 1 AuxInfo=1/0/N:16,17,23,20,21,12,14,11,22,18,19,13,15,10,6,9,8,7,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,16.2,17.2,18.2,20.1/rA:39OOOO1NNN2N2N2NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3s5s11;s3s12;s1s2;s15;s15;s4s6s14;s5s8;s5s7;s7s19;s9s10s21;s8s9;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s6;s6;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22768.inp" -scrdir="/scratch/" chk=000286006-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286006 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000297 0.000072 0.048201 0.019320 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.014178e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2039.4436167763 262 616 262 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.1768999999998 AuxInfo=1/0/N:16,17,23,20,21,12,14,11,22,18,19,13,15,10,6,9,8,7,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,16.2,17.2,18.2,20.1/rA:39OOOO1NNN2N2N2NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3s5s11;s3s12;s1s2;s15;s15;s4s6s14;s5s8;s5s7;s7s19;s9s10s21;s8s9;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s6;s6;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358742 0.000000 3.195549 3.379010 0.000000 5.435069 4.826856 2.840884 0.000000 3.740051 4.653380 2.418830 3.218135 0.000000 5.475417 3.904387 3.731892 2.324731 4.768471 0.000000 6.031269 6.821510 4.213026 3.753262 2.300285 5.880062 0.000000 4.081555 5.231898 4.516700 5.019829 2.513047 6.007171 3.651619 0.000000 6.530475 7.573569 6.467339 6.208541 4.120872 7.535924 3.775527 2.459371 0.000000 7.979024 8.895424 6.987910 6.201653 4.684482 8.011279 3.084150 4.231895 2.365083 0.000000 1.471938 2.412970 2.416754 4.153629 2.527903 4.435168 4.804174 3.055787 5.453220 6.767128 0.000000 2.412824 1.465655 2.437005 3.550619 3.348122 3.109089 5.423732 4.118990 6.346568 7.508809 1.562424 0.000000 2.492176 3.517181 1.467923 3.533875 1.484609 4.547949 3.703260 3.228867 5.318855 6.140283 1.547309 2.468626 0.000000 3.369576 2.528303 1.472558 2.487519 3.190385 2.447451 4.963928 4.814400 6.809993 7.495972 2.489068 1.564884 2.391617 0.000000 1.489070 1.494556 3.525194 5.679537 4.778232 5.183153 7.060732 5.350170 7.798627 9.187026 2.424069 2.398505 3.418554 3.275887 0.000000 2.484037 2.502621 3.387548 5.848278 5.189179 5.501517 7.356304 6.319088 8.713402 9.826191 3.326911 3.239939 3.714870 3.423064 1.536642 0.000000 2.445376 2.438636 5.041955 7.079305 6.072926 6.342420 8.370967 6.171199 8.611655 10.244291 3.593768 3.612487 4.787963 4.706306 1.525375 2.569365 0.000000 4.741037 3.728353 2.509761 1.259348 3.509716 1.386201 4.662804 5.113057 6.684762 7.060772 3.589625 2.606446 3.347801 1.550045 4.729687 4.950311 6.076783 0.000000 4.292508 5.329979 3.746320 4.073107 1.408415 5.501960 2.338216 1.368470 2.737661 3.700240 3.082656 4.031425 2.615170 4.265173 5.493241 6.183589 6.582423 4.413376 0.000000 5.009405 5.745576 2.904435 3.006315 1.411111 5.067503 1.341623 3.599592 4.523529 4.333728 3.840212 4.408041 2.554944 3.800357 5.929857 6.094364 7.314212 3.738578 2.254417 0.000000 5.661298 6.597072 4.587525 4.308333 2.243653 6.103194 1.407057 2.479927 2.414854 2.442111 4.428690 5.220801 3.700544 5.176538 6.827225 7.394722 7.976344 4.996697 1.421446 2.167283 0.000000 6.664450 7.636672 5.955064 5.479203 3.580724 7.138951 2.583014 2.863843 1.376299 1.368564 5.474092 6.290549 4.978005 6.431655 7.891553 8.605995 8.904137 6.167935 2.425332 3.574796 1.424810 0.000000 5.370943 6.476932 5.813355 5.951504 3.643333 6.991808 4.100623 1.366678 1.366985 3.601975 4.398802 5.373026 4.557103 6.073697 6.641401 7.667328 7.345358 6.180174 2.270967 4.453609 2.712808 2.352382 0.000000 2.094375 3.125256 3.330702 4.581268 2.617829 4.928576 4.715484 2.173638 4.610994 6.196327 1.101664 2.260872 2.209358 3.352917 3.210530 4.316710 4.071471 4.156892 2.619807 4.017639 4.029245 4.850907 3.447191 0.000000 3.231914 2.070624 3.284051 3.559629 3.708670 2.816412 5.561420 4.038921 6.080359 7.318356 2.239630 1.100843 3.215242 2.232256 3.254755 4.259870 4.203504 2.645374 4.097896 4.740113 5.215447 6.123408 5.131320 2.468469 0.000000 2.551222 4.103120 2.064952 4.473449 2.127873 5.554028 4.102671 3.705738 5.736169 6.525979 2.202426 3.337984 1.102972 3.256430 3.595833 3.651931 4.881864 4.336931 3.146207 2.986437 4.151222 5.397603 4.985024 2.818291 4.189760 0.000000 3.755731 2.523995 2.076092 3.206678 4.202170 2.664383 5.942897 5.856060 7.907165 8.571852 3.252929 2.190805 3.225872 1.105152 3.236497 3.027542 4.611968 2.171531 5.336804 4.723962 6.245602 7.523965 7.138599 4.218791 2.906904 3.885113 0.000000 2.702983 2.794898 2.481186 5.044142 4.518312 5.005121 6.555157 6.034182 8.322366 9.202237 3.131964 3.052111 3.079818 2.773659 2.192001 1.103043 3.520986 4.271902 5.670137 5.248680 6.760519 8.053632 7.400728 4.214301 4.135539 3.032003 2.405006 0.000000 3.438945 2.751165 4.076249 6.259363 6.075756 5.565011 8.198392 7.236930 9.628660 10.719456 4.190073 3.744907 4.635075 3.829171 2.177636 1.104080 2.853907 5.247198 7.097289 6.916838 8.288461 9.511849 8.579449 5.172774 4.660038 4.677478 3.150198 1.801622 0.000000 2.779672 3.450596 4.063922 6.721070 5.663395 6.561580 7.810038 6.704016 9.089819 10.237390 3.897834 4.151541 4.186249 4.374697 2.169907 1.103789 2.791180 5.918366 6.614808 6.567768 7.827749 9.014311 8.027767 4.802776 5.180073 3.834888 4.051961 1.786658 1.792508 0.000000 2.706691 3.404350 5.510540 7.801582 6.443623 7.279180 8.731687 6.501364 8.925531 10.581282 4.089311 4.430261 5.132488 5.434094 2.165053 2.834002 1.102988 6.880482 6.936260 7.680300 8.328021 9.240170 7.651925 4.529310 5.108965 4.991345 5.354386 3.815646 3.242540 2.606339 0.000000 3.412344 2.729249 5.594012 7.503296 6.896879 6.477953 9.179554 7.131256 9.564840 11.150316 4.435907 4.122461 5.579699 5.081542 2.169878 2.819792 1.103430 6.400573 7.487497 8.074346 8.859201 9.823626 8.312120 4.989278 4.656809 5.727374 4.770451 3.845234 2.659120 3.124576 1.793884 0.000000 2.667138 2.634207 5.440131 7.197461 6.108615 6.406018 8.368968 5.787044 8.158628 9.955254 3.595049 3.649189 4.997805 4.993679 2.162702 3.510961 1.101334 6.216983 6.395813 7.432657 7.808705 8.597267 6.845831 3.785598 3.981854 5.215337 5.076163 4.339709 3.839689 3.801405 1.794102 1.796851 0.000000 5.297906 5.851687 2.646607 2.817990 2.178530 4.941941 2.161547 4.591219 5.603605 5.244846 4.242010 4.603795 2.820634 3.653556 6.026625 5.931780 7.493831 3.582300 3.284728 1.085257 3.225988 4.609239 5.519374 4.659316 5.062861 3.155071 4.399305 4.966697 6.670802 6.418301 7.862565 8.160915 7.752397 0.000000 6.425579 4.879098 4.567156 2.560399 5.350791 1.020048 6.122974 6.515565 7.771566 8.065113 5.304536 4.044628 5.348634 3.394462 6.185895 6.518561 7.314589 2.075252 5.971030 5.480677 6.386661 7.322100 7.366402 5.688844 3.606810 6.377857 3.636738 5.996366 6.562568 7.576462 8.267449 7.436015 7.319279 5.361364 0.000000 5.306286 3.393721 4.036823 3.245547 5.312883 1.019860 6.684244 6.393852 8.115641 8.800980 4.477603 2.976041 4.848755 2.599054 4.766514 5.117879 5.782798 2.117297 6.048320 5.791532 6.812469 7.842350 7.431290 5.025910 2.698598 5.806199 2.525337 4.794006 5.029003 6.213056 6.776368 5.781006 5.860058 5.673625 1.758042 0.000000 5.659163 6.770631 6.584712 6.822903 4.570508 7.615851 5.193884 2.092236 2.089120 4.452277 4.863184 5.828007 5.291184 6.738400 6.902550 8.064394 7.392322 6.922663 3.264168 5.495048 3.806594 3.322420 1.094061 3.806521 5.513252 5.684378 7.764379 7.936072 8.957128 8.386397 7.668016 8.363565 6.762464 6.545389 8.005670 7.953137 0.000000 8.303537 9.153558 6.932743 6.000833 4.771313 7.982964 2.785083 4.834737 3.287906 1.017937 7.063746 7.731550 6.248426 7.510140 9.458830 9.959803 10.618056 6.986749 4.046230 4.121041 2.645340 2.070758 4.419140 6.632322 7.604878 6.615512 8.546416 9.242923 10.829581 10.384723 10.964845 11.491654 10.417689 4.888265 7.990913 8.837604 5.348040 0.000000 8.711831 9.647840 7.925962 7.105351 5.589493 8.812508 4.099065 4.792314 2.550481 1.017626 7.529387 8.287314 7.018838 8.380286 9.946669 10.667908 10.923682 7.932498 4.490023 5.331837 3.354275 2.064896 3.908758 6.862009 8.025175 7.397706 9.468808 10.093551 11.568699 11.065842 11.250462 11.846968 10.559631 6.258608 8.828696 9.582925 4.568878 1.773570 0.000000 C13H16N6O4 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 0 304.1768999999998 AuxInfo=1/0/N:16,17,23,20,21,12,14,11,22,18,19,13,15,10,6,9,8,7,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,16.2,17.2,18.2,20.1/rA:39OOOO1NNN2N2N2NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3s5s11;s3s12;s1s2;s15;s15;s4s6s14;s5s8;s5s7;s7s19;s9s10s21;s8s9;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s6;s6;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4593441 0.1744889 0.1474037 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= 14535 NPrTT= 75222 LenC2= 12644 LenP2D= 40360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.50D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 255 255 255 255 255 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1132.62646025302 -1132.50343976588 0.123020487142 -1132.87249995131 -0.369060185429 -1132.78382394472 0.088676006591 -1132.94779757109 -0.163973626372 -1132.99410723096 -0.046309659871 -1132.99502381058 -0.000916579620 -1132.99537102316 -0.000347212576 -1132.99543284873 -0.000061825569 -1132.99543602477 -0.000003176048 -1132.99532431140 0.000111713375 -1132.99532700119 -0.000002689791 -1132.99532602273 0.000000978464 -1132.99532734484 -0.000001322115 -1132.99532738494 -0.000000040103 -1132.99532738664 -0.000000001697 -1132.99532738684 -0.000000000201 -1132.99532738697 -0.000000000126 -1132.99532738697 0.000000000000 -1132.99532739 19 1.128006270591e+03 -6.726874513056e+03 2.426429298302e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228136 IEndB= 228136 NGot= 402653184 MDV= 402510595 LenX= 402510595 LenY= 402441510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652528 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= 770000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 4.48D+02 1.34D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.42D+02 2.56D+00. 117 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 6.70D-01 7.16D-02. 117 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 5.19D-04 1.73D-03. 95 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.02D-07 2.04D-05. 14 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.22D-11 2.67D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.87D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 580 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.959 7.191 172.931 -7.476 18.099 142.283 454.008 21.134 312.732 -6.644 62.768 268.760 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5969.900S 2018-03-28T09:01:48.000+02:00 -18.80007 -18.78915 -18.78194 -18.75265 -14.06535 -14.04094 -14.02107 -14.00164 -13.99871 -13.99365 -10.02322 -10.01838 -10.01379 -9.99132 -9.98619 -9.98316 -9.97643 -9.97250 -9.96286 -9.95867 -9.93311 -9.89610 -9.89484 -1.00653 -0.98296 -0.96250 -0.94633 -0.91531 -0.89961 -0.85876 -0.84790 -0.82152 -0.79022 -0.75265 -0.71175 -0.69620 -0.68505 -0.63974 -0.62070 -0.60377 -0.59325 -0.56813 -0.55886 -0.53955 -0.53779 -0.51918 -0.51341 -0.49920 -0.47185 -0.46543 -0.46062 -0.45625 -0.44119 -0.43787 -0.42559 -0.41787 -0.41212 -0.40288 -0.39566 -0.39256 -0.38438 -0.37711 -0.36867 -0.35822 -0.35749 -0.34896 -0.34607 -0.34135 -0.32891 -0.31725 -0.31444 -0.30951 -0.29192 -0.26319 -0.25534 -0.25114 -0.24923 -0.24309 -0.23592 -0.22980 -0.22449 -0.21444 -0.19889 -0.19422 -0.05711 -0.04516 -0.03628 -0.01162 0.00973 0.03132 0.04572 0.04925 0.06656 0.07642 0.08506 0.09212 0.09679 0.09948 0.10451 0.10884 0.11193 0.11537 0.12044 0.12544 0.12906 0.13585 0.14680 0.14867 0.15139 0.15890 0.16567 0.17397 0.17893 0.18391 0.18467 0.19218 0.19575 0.20129 0.20704 0.21216 0.22025 0.23186 0.24050 0.24245 0.24371 0.25110 0.26279 0.26715 0.27228 0.27712 0.28150 0.28956 0.29354 0.29805 0.29963 0.31065 0.31575 0.32056 0.32433 0.33335 0.33831 0.34443 0.35777 0.35946 0.36472 0.36826 0.37573 0.38618 0.38963 0.39391 0.39714 0.40072 0.40340 0.41423 0.41735 0.42246 0.43097 0.44069 0.45213 0.46996 0.47555 0.48523 0.48998 0.49270 0.50065 0.51464 0.52285 0.53414 0.54609 0.56841 0.57373 0.58140 0.59164 0.60653 0.61578 0.62530 0.64604 0.65327 0.66921 0.68792 0.70543 0.71628 0.71752 0.72779 0.74336 0.77518 0.79024 0.80483 0.81085 0.81719 0.83443 0.84058 0.86401 0.86944 0.87671 0.89451 0.90005 0.91973 0.92805 0.93906 0.94536 0.95172 0.96877 0.97706 0.99301 1.00754 1.02535 1.03560 1.05417 1.05770 1.06252 1.07403 1.08154 1.09706 1.10403 1.11590 1.13101 1.14284 1.16471 1.17310 1.18383 1.21093 1.21834 1.25155 1.26298 1.29037 1.29419 1.32181 1.33148 1.40397 1.44931 1.47618 1.49002 1.50698 1.60716 1.68613 1.70725 1.79839 1.85804 22.34660 22.38366 22.44833 22.46506 22.49294 22.50479 22.56064 22.58488 22.59512 22.62445 22.63719 22.64472 22.71545 31.42404 31.45268 31.49776 31.52923 31.55045 31.57011 41.51149 41.53668 41.55667 41.58404 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.278903 -0.279684 -0.243717 -0.222431 -0.215532 -0.616028 -0.086225 -0.077160 -0.064075 -0.610797 -0.186690 -0.197607 -0.096962 -0.160335 0.343783 -0.694505 -0.693676 0.191068 0.159621 -0.150506 -0.085288 0.157061 -0.373145 0.350269 0.277412 0.293993 0.270512 0.267464 0.218743 0.225520 0.223845 0.217140 0.245086 0.293312 0.345794 0.332920 0.243032 0.345741 0.330949 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 O O O O N N N N N N C C C C C C C C C C C C C -0.278903 -0.279684 -0.243717 -0.222431 -0.215532 0.062687 -0.086225 -0.077160 -0.064075 0.065893 0.163580 0.079805 0.197031 0.110176 0.343783 0.017222 -0.007605 0.191068 0.159621 0.142806 -0.085288 0.157061 -0.130113 0.00000 -1.43821447e+00 6.38236235e-01 -6.09973895e-01 2.56958802e+02 7.19100284e+00 1.72930887e+02 -7.47646676e+00 1.80986272e+01 1.42283379e+02 -16.8866 -7.8969 -7.4316 0.0001 0.0007 0.0008 6.5277 29.2430 41.5826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.1491 29.2015 41.5504 56.0007 71.7028 94.8487 108.8738 139.2790 169.5493 177.9109 198.9586 208.9347 235.4553 239.5989 245.1354 268.6223 300.4714 311.3449 339.7034 353.5733 364.9424 385.6411 405.2717 482.9915 499.5681 512.6497 513.6115 546.8868 551.9233 554.7863 561.8622 589.1148 610.4366 619.6146 628.7848 640.6931 659.1725 685.7503 704.8345 715.9794 731.7623 733.4232 785.7927 794.1657 816.4823 835.3593 856.5833 873.6131 882.7172 898.5305 922.0666 927.5208 947.7362 960.3039 968.6761 985.3792 999.0765 1004.8199 1018.9334 1037.8424 1054.6279 1062.4442 1138.7706 1144.8471 1174.9402 1197.9594 1204.1520 1211.9865 1224.4081 1247.5809 1256.8840 1270.2568 1281.6797 1283.6041 1302.7045 1314.0222 1322.6139 1324.2437 1342.9537 1366.3829 1372.4375 1382.1055 1382.6724 1395.8197 1433.7855 1451.4020 1457.2147 1462.6350 1471.7308 1483.8702 1533.7660 1579.1936 1599.1570 1632.4240 1656.0271 2993.8059 3007.6182 3032.1875 3045.6003 3060.2385 3079.6781 3095.4491 3101.0856 3109.8619 3122.1236 3163.2218 3268.9452 3508.8097 3539.9884 3661.5586 3695.5262 7.4051 5.2869 4.8753 5.3857 4.0885 6.8270 5.3472 4.8239 1.4004 2.8602 6.2637 3.2498 2.4799 2.6214 1.7944 4.8235 4.6662 5.2731 8.3405 3.3086 4.2927 2.9812 3.2480 4.1915 1.2894 1.5120 3.7647 2.0494 1.0507 3.2118 2.7540 3.9124 6.5678 4.7581 2.7232 4.1460 10.5567 3.8903 7.5503 7.8730 7.1866 4.7225 4.4984 7.8726 4.7975 1.6943 7.6934 3.2235 4.7549 4.5786 1.5761 1.4269 2.1674 2.6197 3.2906 1.3573 5.1091 5.4970 4.2522 4.7835 2.4040 2.4535 2.0549 5.1010 1.8069 1.6723 2.0668 2.1750 1.7961 1.9066 3.3062 1.8034 1.5445 1.6608 4.6710 2.3698 1.3675 2.0659 1.9179 2.0908 1.2429 2.8948 1.4248 1.2195 3.0508 1.0497 1.0530 3.8435 1.0632 1.0502 7.3401 1.8508 1.3351 2.8426 4.5543 1.0353 1.0357 1.0847 1.0904 1.0874 1.0885 1.0997 1.1011 1.0995 1.1010 1.0919 1.0991 1.0448 1.0442 1.1045 1.1057 0.0008 0.0027 0.0050 0.0100 0.0124 0.0362 0.0373 0.0551 0.0237 0.0533 0.1461 0.0836 0.0810 0.0887 0.0635 0.2051 0.2482 0.3012 0.5671 0.2437 0.3368 0.2612 0.3143 0.5761 0.1896 0.2341 0.5851 0.3611 0.1886 0.5824 0.5122 0.8000 1.4420 1.0763 0.6343 1.0027 2.7026 1.0779 2.2100 2.3779 2.2673 1.4967 1.6365 2.9254 1.8843 0.6966 3.3259 1.4495 2.1829 2.1780 0.7895 0.7233 1.1470 1.4234 1.8192 0.7765 3.0046 3.2700 2.6011 3.0357 1.5754 1.6317 1.5701 3.9392 1.4696 1.4140 1.7657 1.8824 1.5865 1.7484 3.0773 1.7145 1.4949 1.6123 4.6704 2.4109 1.4094 2.1345 2.0380 2.2999 1.3794 3.2580 1.6048 1.3999 3.6951 1.3029 1.3174 4.8446 1.3568 1.3624 10.1734 2.7195 2.0116 4.4631 7.3587 5.4674 5.5197 5.8759 5.9590 6.0000 6.0826 6.2083 6.2387 6.2653 6.3230 6.4369 6.9202 7.5789 7.7094 8.7249 8.8966 0.6180 6.6445 3.8603 5.0122 1.5267 1.2174 4.9394 6.2932 0.0225 2.0099 2.6376 3.9590 9.7485 3.6559 3.8815 2.5047 4.5471 3.7565 5.8177 0.6880 0.7422 4.2202 5.0444 12.1842 43.7753 195.9473 57.6342 102.4594 13.3355 13.9916 56.5065 35.3177 14.0520 7.9394 37.2806 47.7239 12.1810 14.5304 11.2022 18.5505 5.2894 25.1196 46.1500 24.4088 22.5002 10.2585 18.5251 26.4465 2.8129 36.8833 0.5597 11.9636 3.8810 6.0745 15.7732 12.6709 160.3762 24.5859 6.3800 128.8161 1.1608 45.6449 27.9006 37.1191 115.7045 106.8030 42.7091 14.9658 35.7322 11.8961 65.9583 30.7673 45.8400 76.3982 45.7405 11.5368 15.3547 36.5537 51.7996 78.0356 69.2720 27.6373 31.9143 23.8722 65.3152 5.0261 2.4958 26.2233 1.8376 12.3370 56.5786 30.5941 66.5155 683.4145 265.3965 15.3439 14.7724 11.6471 56.7416 11.1374 7.6741 7.3012 11.0916 23.9671 18.5424 16.2138 3.7468 42.5330 128.3848 30.3132 49.8847 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 0.01 -0.07 0.00 0.03 -0.02 0.03 -0.02 0.03 -0.19 0.23 0.14 0.03 0.04 -0.10 -0.16 0.05 0.08 0.03 0.07 -0.18 0.04 -0.13 0.12 0.04 -0.17 0.14 0.04 -0.07 -0.03 0.02 0.04 -0.06 -0.01 0.06 0.00 0.04 0.00 -0.05 -0.04 0.02 0.07 0.03 -0.01 -0.04 0.02 -0.06 -0.02 0.04 -0.01 -0.07 -0.13 0.11 0.10 0.04 -0.04 0.00 0.02 0.10 -0.19 0.03 -0.02 -0.06 0.04 -0.09 0.02 0.04 -0.19 0.18 0.01 0.06 -0.09 -0.02 0.12 0.00 0.09 -0.04 -0.07 -0.05 -0.04 0.13 0.02 -0.07 0.01 0.02 -0.05 0.00 0.03 -0.09 -0.05 0.07 -0.03 -0.10 0.03 -0.02 -0.05 0.05 0.03 -0.09 0.01 0.16 -0.28 -0.23 0.12 0.11 -0.11 -0.05 0.05 0.05 -0.26 0.28 0.04 -0.01 -0.11 0.04 -0.13 0.03 -0.06 0.03 0.11 0.08 -0.03 -0.06 -0.01 -0.03 0.05 -0.07 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