Gaussian 09 GINC-KIMIK2067 CBGUSER 000254148 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.16819999999984 0 1 AuxInfo=1/0/N:21,20,17,18,14,16,15,11,12,13,7,10,6,9,8,19,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:35OOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s1s6;s7;s6;s9;s2s12;s7;s11s13;s10;s14;s16s17;s4s5s10;s1;s2;s11;s12;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7158.inp" -scrdir="/scratch/" chk=000254148.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 000254148 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 6 6 6 7 7 7 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 20 20 20 21 21 21 9 20 13 21 8 19 35 19 8 9 11 8 10 14 12 16 19 15 22 13 23 15 17 24 25 18 26 18 27 28 29 30 31 32 33 34 1.3543 1.4515 1.3686 1.4503 1.2132 1.3769 0.9973 1.2097 1.4702 1.4173 1.4175 1.5173 1.4032 1.4003 1.4152 1.4033 1.4842 1.3818 1.0954 1.3916 1.0891 1.4162 1.3982 1.0926 1.083 1.397 1.0928 1.3985 1.0907 1.09 1.0977 1.0987 1.0965 1.0985 1.0937 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 19 8 8 9 8 8 10 3 3 6 1 1 6 7 7 16 6 6 15 9 9 13 2 2 12 7 7 17 11 11 13 10 10 18 14 14 18 16 16 17 4 4 5 1 1 1 29 29 30 2 2 2 32 32 33 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 35 9 11 11 10 14 14 6 7 7 6 12 12 16 19 19 15 22 22 13 23 23 12 15 15 17 24 24 13 25 25 18 26 26 18 27 27 17 28 28 5 10 10 29 30 31 30 31 31 32 33 34 33 34 34 121.9462 118.2919 112.217 125.4619 117.0437 117.2967 122.6879 117.813 119.4974 125.1188 118.7655 115.993 129.6886 109.3512 120.9448 120.1921 120.9391 118.8474 122.9055 118.5287 118.5597 119.0975 119.734 121.1676 113.4429 125.035 121.5194 120.2512 119.5455 120.1984 118.1639 120.5727 121.2631 119.9311 119.6054 120.463 120.1464 119.8218 120.0316 119.9677 119.9025 120.1294 119.3783 110.563 130.0343 110.7707 109.4338 101.323 112.0646 111.165 111.5839 101.6016 110.29 110.3083 111.0014 111.0309 112.1338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 9 9 9 21 21 13 13 13 35 35 9 9 11 11 8 8 11 11 8 8 9 9 10 10 14 14 8 8 14 14 8 8 10 10 1 1 6 6 7 7 19 19 7 7 16 16 6 6 22 22 9 9 23 23 2 2 12 12 7 7 24 24 10 10 26 26 14 14 27 27 1 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 9 9 20 20 20 13 13 21 21 21 19 19 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 14 14 14 14 12 12 12 12 16 16 16 16 19 19 19 19 15 15 15 15 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 6 12 29 30 31 12 15 32 33 34 5 10 3 7 3 7 1 12 1 12 15 22 15 22 3 6 3 6 16 19 16 19 17 24 17 24 13 23 13 23 18 26 18 26 4 5 4 5 13 25 13 25 2 15 2 15 11 25 11 25 18 27 18 27 17 28 17 28 16 28 16 28 7.7761 -170.7784 49.2408 -74.8047 167.2597 179.7659 0.351 179.7891 62.016 -62.3962 -1.8955 179.7248 36.6739 -147.4198 -138.0585 37.8478 9.8686 -171.7216 -175.4109 2.9989 172.7115 -6.3775 -2.4615 178.4495 -123.0519 60.7675 56.481 -119.6996 -179.0447 2.6586 1.43 -176.8668 179.4641 -1.3468 -0.9876 178.2015 177.3224 -2.3341 -1.3807 178.9628 -0.8831 178.8461 177.449 -2.8217 -140.7103 41.1338 40.9705 -137.1854 0.2642 -179.5322 179.3529 -0.4436 179.6211 -0.9409 -0.7275 178.7105 -179.1319 0.6631 1.4978 -178.7073 -0.0032 179.815 -179.1869 0.6313 -0.1153 -179.9094 -179.8421 0.3637 0.5585 -179.6478 -179.2593 0.5344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10601 LenP2D= 34364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.98D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00715 0.00924 0.01026 0.01353 0.01645 0.01695 0.01803 0.01864 0.01921 0.01987 0.01996 0.02029 0.02058 0.02085 0.02087 0.02094 0.02102 0.02104 0.02109 0.02113 0.02119 0.02148 0.02172 0.03199 0.05033 0.05839 0.08401 0.09911 0.10139 0.10607 0.10882 0.15449 0.15894 0.15963 0.15988 0.15991 0.15998 0.16000 0.16000 0.16002 0.16002 0.16030 0.16084 0.16126 0.16632 0.21935 0.22066 0.22475 0.22905 0.23736 0.23947 0.24496 0.24547 0.24750 0.24891 0.24977 0.25042 0.25311 0.26202 0.26909 0.29965 0.33612 0.33781 0.33848 0.34044 0.34152 0.34193 0.34396 0.34419 0.34505 0.34515 0.34730 0.34809 0.34903 0.35620 0.35965 0.37504 0.37941 0.38591 0.39080 0.40546 0.41560 0.41712 0.43238 0.44143 0.45680 0.45768 0.45969 0.46777 0.48034 0.48302 0.49249 0.50017 0.50916 0.52824 0.78601 0.86456 0.99101 RFO step: Lambda=-4.42240563D-07. 1 2 3 0.00167346 0.00000148 0.00000000 0.00000094 0.00000034 0.00000034 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 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 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 2.62263 2.79330 2.64278 2.77111 2.40505 2.65470 1.88033 2.37000 2.80573 2.72733 2.69707 2.87854 2.69879 2.67685 2.67081 2.68414 2.81392 2.65043 2.06935 2.66170 2.06479 2.68820 2.66712 2.06849 2.06526 2.66277 2.06608 2.67284 2.06989 2.06929 2.08404 2.08129 2.08122 2.07798 2.09183 2.09197 2.13258 2.05546 1.89401 2.17785 2.05138 2.04300 2.18055 2.03172 2.07091 2.15267 2.04971 2.07306 2.22207 1.96922 2.09178 2.09327 2.10888 2.07724 2.15107 2.06466 2.06611 2.11445 2.07468 2.09347 2.01327 2.17144 2.09827 2.11454 2.06373 2.10492 2.06543 2.09287 2.12468 2.10481 2.07128 2.10694 2.09357 2.09149 2.09812 2.08858 2.09418 2.10029 2.11207 1.96174 2.20880 1.93295 1.91586 1.82014 1.91710 1.93467 1.94139 1.83281 1.94172 1.94260 1.91489 1.91518 1.91505 0.46674 -2.65901 0.55676 -1.56309 2.63874 3.11409 -0.00543 -3.13663 1.07618 -1.06546 0.01004 -3.09738 0.44696 -2.83162 -2.53102 0.47358 0.25133 -2.90710 -3.05316 0.07160 2.93078 -0.15423 -0.06003 3.13815 -2.24737 1.02313 0.89496 -2.11773 -3.10324 0.13270 0.03760 -3.00964 3.10838 -0.03123 -0.03253 3.11105 3.09342 -0.01148 -0.03365 -3.13854 -0.01436 -3.13689 3.03459 -0.08795 -2.83700 0.34105 0.39810 -2.70704 0.00807 -3.11206 3.09303 -0.02710 -3.14108 -0.02057 -0.03658 3.08393 -3.13121 -0.01150 0.03347 -3.13000 0.00373 -3.13502 -3.13990 0.00454 -0.01488 -3.13894 3.10727 -0.01679 0.02028 -3.13891 -3.12417 -0.00017 0.00003 0.00003 0.00002 0.00000 0.00014 -0.00001 -0.00002 0.00011 -0.00006 -0.00015 0.00007 -0.00004 -0.00002 -0.00002 0.00004 0.00002 -0.00008 0.00002 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00031 -0.00002 -0.00001 -0.00009 0.00010 -0.00001 -0.00009 0.00007 0.00002 -0.00004 0.00000 0.00005 -0.00015 0.00011 0.00004 0.00000 -0.00007 0.00007 -0.00001 0.00003 -0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00004 0.00000 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00005 -0.00002 0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00005 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00004 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00006 0.00005 0.00005 -0.00002 0.00008 0.00003 0.00001 0.00007 -0.00001 -0.00003 0.00004 0.00003 0.00000 -0.00001 -0.00002 0.00004 -0.00008 0.00006 -0.00004 0.00002 0.00000 -0.00007 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00007 0.00001 -0.00006 -0.00001 0.00001 0.00002 -0.00010 -0.00006 -0.00008 0.00004 0.00001 -0.00004 -0.00004 0.00006 -0.00003 -0.00001 -0.00017 0.00019 -0.00005 0.00006 -0.00001 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0.00015 -0.00004 -0.00002 0.00011 -0.00023 -0.00013 0.00011 -0.00013 0.00002 -0.00004 0.00005 0.00003 -0.00027 0.00000 0.00000 -0.00001 -0.00001 -0.00009 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00004 -0.00044 -0.00012 -0.00009 0.00026 -0.00018 0.00000 -0.00015 0.00011 0.00005 0.00004 -0.00004 0.00000 0.00013 -0.00012 -0.00002 -0.00002 -0.00013 0.00010 0.00004 0.00011 -0.00014 0.00000 0.00007 -0.00007 -0.00006 -0.00001 0.00007 -0.00007 0.00006 0.00001 -0.00008 -0.00010 0.00017 -0.00004 -0.00008 0.00012 0.00005 -0.00002 -0.00003 0.00001 0.00008 -0.00009 -0.00011 0.00009 0.00003 -0.00016 -0.00001 0.00006 -0.00002 0.00025 -0.00012 0.00009 -0.00001 0.00001 -0.00005 -0.00003 -0.00002 -0.00104 -0.00029 0.00182 0.00196 0.00207 0.00033 0.00070 0.00006 0.00007 0.00009 -0.00017 -0.00053 0.00064 0.00063 0.00002 0.00001 -0.00018 -0.00097 0.00043 -0.00037 0.00069 0.00044 0.00009 -0.00016 0.00173 0.00173 0.00070 0.00070 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2.67285 2.06989 2.06928 2.08412 2.08130 2.08115 2.07798 2.09181 2.09194 2.13204 2.05528 1.89384 2.17816 2.05121 2.04296 2.18037 2.03189 2.07093 2.15270 2.04951 2.07325 2.22215 1.96916 2.09176 2.09330 2.10871 2.07737 2.15116 2.06479 2.06591 2.11452 2.07473 2.09336 2.01320 2.17145 2.09831 2.11447 2.06377 2.10494 2.06533 2.09277 2.12488 2.10474 2.07121 2.10707 2.09365 2.09144 2.09809 2.08857 2.09425 2.10023 2.11188 1.96196 2.20879 1.93270 1.91602 1.82015 1.91706 1.93497 1.94120 1.83288 1.94173 1.94262 1.91485 1.91517 1.91501 0.46577 -2.65961 0.55861 -1.56114 2.64081 3.11451 -0.00475 -3.13656 1.07625 -1.06535 0.01003 -3.09824 0.44733 -2.83115 -2.53140 0.47331 0.25045 -2.90838 -3.05331 0.07105 2.93175 -0.15354 -0.05977 3.13812 -2.24537 1.02502 0.89633 -2.11647 -3.10337 0.13285 0.03812 -3.00885 3.10846 -0.03115 -0.03304 3.11054 3.09351 -0.01156 -0.03322 -3.13829 -0.01447 -3.13699 3.03419 -0.08832 -2.83882 0.33834 0.39654 -2.70949 0.00823 -3.11177 3.09349 -0.02651 -3.14084 -0.02057 -0.03616 3.08411 -3.13178 -0.01220 0.03317 -3.13043 0.00382 -3.13505 -3.13980 0.00451 -0.01518 -3.13899 3.10694 -0.01687 0.02059 -3.13885 -3.12373 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000307 0.000042 0.008063 0.001673 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.694644e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 4 5 6 6 6 7 7 7 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 20 20 20 21 21 21 9 20 13 21 8 19 35 19 8 9 11 8 10 14 12 16 19 15 22 13 23 15 17 24 25 18 26 18 27 28 29 30 31 32 33 34 1.3878 1.4782 1.3985 1.4664 1.2727 1.4048 0.995 1.2541 1.4847 1.4432 1.4272 1.5233 1.4281 1.4165 1.4133 1.4204 1.4891 1.4025 1.0951 1.4085 1.0926 1.4225 1.4114 1.0946 1.0929 1.4091 1.0933 1.4144 1.0953 1.095 1.1028 1.1014 1.1013 1.0996 1.107 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 13 19 8 8 9 8 8 10 3 3 6 1 1 6 7 7 16 6 6 15 9 9 13 2 2 12 7 7 17 11 11 13 10 10 18 14 14 18 16 16 17 4 4 5 1 1 1 29 29 30 2 2 2 32 32 33 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 35 9 11 11 10 14 14 6 7 7 6 12 12 16 19 19 15 22 22 13 23 23 12 15 15 17 24 24 13 25 25 18 26 26 18 27 27 17 28 28 5 10 10 29 30 31 30 31 31 32 33 34 33 34 34 122.1878 117.769 108.5186 124.7819 117.5354 117.0552 124.9365 116.409 118.6544 123.339 117.4398 118.7774 127.3155 112.8281 119.8503 119.9356 120.83 119.0172 123.2475 118.2965 118.3792 121.1493 118.8703 119.947 115.3516 124.4143 120.222 121.1543 118.2427 120.6029 118.3403 119.9127 121.7351 120.5966 118.6757 120.7186 119.9526 119.8336 120.2137 119.6668 119.9876 120.3379 121.0124 112.3995 126.5551 110.75 109.7705 104.2864 109.8415 110.8486 111.2337 105.0125 111.2525 111.303 109.7151 109.7318 109.7242 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 9 9 9 21 21 13 13 13 35 35 9 9 11 11 8 8 11 11 8 8 9 9 10 10 14 14 8 8 14 14 8 8 10 10 1 1 6 6 7 7 19 19 7 7 16 16 6 6 22 22 9 9 23 23 2 2 12 12 7 7 24 24 10 10 26 26 14 14 27 1 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 9 9 20 20 20 13 13 21 21 21 19 19 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 14 14 14 14 12 12 12 12 16 16 16 16 19 19 19 19 15 15 15 15 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 6 12 29 30 31 12 15 32 33 34 5 10 3 7 3 7 1 12 1 12 15 22 15 22 3 6 3 6 16 19 16 19 17 24 17 24 13 23 13 23 18 26 18 26 4 5 4 5 13 25 13 25 2 15 2 15 11 25 11 25 18 27 18 27 17 28 17 28 16 28 16 26.7424 -152.3498 31.8999 -89.5584 151.1885 178.424 -0.3112 -179.7158 61.6606 -61.0461 0.5753 -177.4669 25.6088 -162.2399 -145.017 27.1343 14.4002 -166.5645 -174.9332 4.1021 167.9212 -8.8367 -3.4392 179.8029 -128.7648 58.6208 51.2772 -121.3372 -177.8027 7.6034 2.1544 -172.4395 178.0972 -1.7893 -1.8636 178.2499 177.2396 -0.6576 -1.9279 -179.8251 -0.8226 -179.7308 173.8691 -5.0391 -162.5481 19.5408 22.8092 -155.102 0.4623 -178.3079 177.2177 -1.5525 -179.9709 -1.1785 -2.0961 176.6963 -179.4053 -0.6587 1.9175 -179.3358 0.2134 -179.6236 -179.9028 0.2602 -0.8525 -179.848 178.0333 -0.9622 1.1617 -179.8463 -179.0019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.16819999999984 AuxInfo=1/0/N:21,20,17,18,14,16,15,11,12,13,7,10,6,9,8,19,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:35OOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s1s6;s7;s6;s9;s2s12;s7;s11s13;s10;s14;s16s17;s4s5s10;s1;s2;s11;s12;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.559924 0.000000 3.224881 6.395753 0.000000 5.223557 6.337764 5.170760 0.000000 3.584760 6.297784 3.685977 2.234583 0.000000 2.508878 4.184905 2.384484 4.029761 3.196988 0.000000 4.491734 6.479247 2.354941 3.569847 3.086978 2.533599 0.000000 3.144892 5.646727 1.213216 4.160797 3.043623 1.470244 1.517291 0.000000 1.354278 3.619147 3.069628 4.643963 3.500657 1.417327 3.820044 2.566775 0.000000 4.935975 6.739000 3.474055 2.352472 2.444512 3.184320 1.403168 2.563330 4.306142 0.000000 3.726656 3.689946 3.514775 4.082126 4.018314 1.417496 2.908853 2.462932 2.420911 3.417107 0.000000 2.259891 2.307594 4.418157 5.269315 4.524129 2.464658 4.965551 3.843475 1.415228 5.340043 2.796240 0.000000 3.559524 1.368645 5.071339 5.312552 5.126986 2.820893 5.128193 4.282216 2.419643 5.454935 2.400462 1.391551 0.000000 5.641268 7.370939 2.966060 4.709891 4.440565 3.581423 1.400316 2.499152 4.933062 2.421717 3.694247 6.025999 6.046831 0.000000 4.158616 2.470680 4.725971 4.757265 4.920611 2.459008 4.273912 3.757762 2.820369 4.620626 1.381780 2.450015 1.416202 5.028349 0.000000 6.336425 7.802234 4.677021 2.788356 3.560648 4.492426 2.432785 3.843703 5.668561 1.403257 4.463760 6.621746 6.575159 2.798531 5.587470 0.000000 6.895274 8.355322 4.306491 4.941068 5.135146 4.779737 2.426690 3.796422 6.155290 2.795750 4.680124 7.184856 7.074483 1.398250 5.931013 2.420571 0.000000 7.191441 8.546304 5.009968 4.149030 4.782269 5.149505 2.806036 4.322397 6.463896 2.424283 5.002105 7.441236 7.304123 2.423801 6.173352 1.397034 1.398455 0.000000 4.321837 6.293337 3.883800 1.376913 1.209659 3.171680 2.512555 2.986232 3.871162 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0.19268 0.23151 1.17437 0.81396 0.75509 0.55512 0.88161 0.82033 0.91970 0.09987 0.18856 0.13704 1.17440 0.81410 0.75717 0.52405 0.88167 0.81692 0.91768 0.07978 0.13065 0.13847 1.17438 0.81411 0.75576 0.52967 0.90008 0.82760 0.89491 0.16676 0.16537 0.00014 1.17454 0.81369 0.80455 0.27150 0.77999 0.80018 0.90052 0.17888 0.06694 0.16349 1.17431 0.81419 0.74873 0.72041 0.83266 0.85764 0.96514 0.12114 0.15092 0.19010 1.17433 0.81428 0.75182 0.68196 0.97776 0.76281 0.91103 0.22033 0.08882 0.15640 0.51567 0.23772 0.50780 0.20799 0.51431 0.21391 0.51943 0.23175 0.51315 0.21979 0.51732 0.24220 0.51729 0.24258 0.50948 0.21081 0.50827 0.22312 0.51790 0.26212 0.51369 0.23955 0.51677 0.25711 0.51709 0.25897 0.46951 0.14673 1.7008 5.0583 -1.3283 5.4994 -110.6375 -118.7209 -110.5231 -5.9663 0.0586 -2.6647 2.6564 -5.4271 2.7707 -5.9663 0.0586 -2.6647 89.8209 75.0437 80.0503 -25.5558 73.1596 -13.5793 35.9617 27.9381 36.2768 23.2877 -4602.0919 -1736.2377 -1207.0611 173.7249 112.7845 175.8562 45.2295 91.2859 195.3866 -982.9997 -938.2366 -468.5839 -27.1187 93.4417 76.1581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 AuxInfo=1/0/N:21,20,17,18,14,16,15,11,12,13,7,10,6,9,8,19,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:35OOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s1s6;s7;s6;s9;s2s12;s7;s11s13;s10;s14;s16s17;s4s5s10;s1;s2;s11;s12;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.697498 0.000000 3.111369 6.463302 0.000000 6.024097 7.172936 5.437308 0.000000 3.931402 6.350571 3.696583 2.315568 0.000000 2.537214 4.255930 2.429242 4.475564 3.049400 0.000000 4.596158 6.609024 2.393072 3.718448 2.999814 2.588872 0.000000 3.147123 5.720527 1.272699 4.409643 2.922568 1.484730 1.523256 0.000000 1.387836 3.690035 3.050830 5.380335 3.638682 1.443240 3.930882 2.594634 0.000000 5.262630 6.961781 3.587932 2.405208 2.452498 3.288753 1.428140 2.617534 4.570798 0.000000 3.772990 3.740358 3.609077 4.392064 3.689460 1.427226 2.942572 2.490111 2.448211 3.385983 0.000000 2.333574 2.372033 4.393274 6.103970 4.652324 2.472040 5.057248 3.854819 1.413330 5.586691 2.797670 0.000000 3.654280 1.398499 5.116125 6.062240 5.110138 2.860938 5.229385 4.326932 2.457818 5.638457 2.425903 1.408514 0.000000 5.630280 7.477583 2.932393 4.845095 4.383573 3.639535 1.416530 2.499258 4.976019 2.446693 3.819262 6.054623 6.134621 0.000000 4.233427 2.495623 4.811266 5.249023 4.693571 2.489793 4.341457 3.799803 2.855801 4.668713 1.402549 2.454509 1.422536 5.153877 0.000000 6.678409 8.053585 4.774033 2.760055 3.658349 4.609813 2.466100 3.898980 5.945487 1.420388 4.461982 6.892085 6.784585 2.816624 5.660095 0.000000 6.966741 8.502665 4.300831 5.030222 5.152071 4.865096 2.463161 3.819701 6.259178 2.832175 4.800750 7.273876 7.201480 1.411379 6.067899 2.441096 0.000000 7.418156 8.757140 5.065339 4.165155 4.862678 5.260581 2.850436 4.370284 6.669419 2.457728 5.066913 7.636202 7.483632 2.446617 6.284343 1.409079 1.414406 0.000000 4.854461 6.642231 4.042738 1.404806 1.254150 3.326096 2.537047 3.068319 4.286426 1.489061 3.563466 5.224512 5.389127 3.817231 4.649228 2.507330 4.316104 3.806097 0.000000 1.478152 6.031705 2.833897 5.666021 3.373364 3.101799 4.386288 3.107070 2.509303 4.933782 4.478784 3.683272 4.904387 5.457191 5.239375 6.318257 6.728703 7.100423 4.440634 0.000000 6.044425 1.466408 7.456770 7.574970 7.168286 5.167550 7.229700 6.584703 4.908694 7.467658 4.289010 3.716695 2.452976 7.991477 2.888359 8.376094 8.847164 9.016694 7.241912 7.322051 0.000000 4.687222 4.636096 3.848897 4.094767 3.863089 2.172059 2.517043 2.661845 3.440159 2.848369 1.095053 3.892399 3.414207 3.191328 2.150882 3.674429 3.951039 4.150669 3.381167 5.191203 4.940058 0.000000 2.500216 2.572683 5.105470 6.945053 5.368521 3.456803 6.034604 4.744055 2.163931 6.561641 3.889824 1.092642 2.171246 7.042133 3.443799 7.898723 8.298527 8.674780 6.086054 3.901104 4.035326 4.984723 0.000000 5.552117 7.528287 2.698106 5.819033 5.065187 3.788708 2.161517 2.642706 4.982913 3.431789 4.096124 6.052820 6.213209 1.094599 5.357541 3.911127 2.182453 3.442856 4.690717 5.473233 8.105376 3.630797 6.984455 0.000000 5.325872 2.796809 5.713781 5.582897 5.439675 3.469233 4.929426 4.646909 3.948538 5.126000 2.165717 3.454269 2.203067 5.600759 1.092887 5.903455 6.323186 6.452315 5.198043 6.310560 2.596002 2.468223 4.360309 5.857992 0.000000 7.326023 8.520529 5.695177 2.378592 3.902253 5.343369 3.448101 4.780923 6.603023 2.168688 5.123196 7.475179 7.316896 3.909648 6.201680 1.093320 3.437897 2.180544 2.691069 6.918509 8.772061 4.370577 8.454905 5.004016 6.368862 0.000000 7.798983 9.264800 4.990382 6.097335 6.225699 5.737447 3.450705 4.673834 7.107055 3.927463 5.642620 8.098089 7.995917 2.174835 6.852653 3.435740 1.095338 2.181642 5.410627 7.588322 9.557050 4.778731 9.116607 2.513550 7.045527 4.348159 0.000000 8.507033 9.676819 6.135592 4.796227 5.795341 6.327563 3.945450 5.464949 7.742071 3.448539 6.042080 8.670762 8.443821 3.441004 7.190875 2.174160 2.182709 1.095022 4.678602 8.168176 9.834380 5.070505 9.719294 4.352250 7.250357 2.514942 2.518704 0.000000 2.134539 6.103938 2.937186 4.632219 2.322108 2.917195 3.878684 2.865773 2.681221 4.146515 4.183368 3.880080 4.913648 5.103365 5.044529 5.510485 6.256221 6.431029 3.460267 1.102828 7.283197 4.780605 4.269025 5.337700 6.056851 6.005761 7.201180 7.469265 0.000000 2.121154 6.674943 2.195553 6.051951 3.808404 3.328260 4.152876 2.895400 3.023746 4.919545 4.754552 4.314350 5.480479 5.006154 5.675019 6.238554 6.301160 6.835482 4.720696 1.101369 7.931074 5.336391 4.615129 4.878499 6.729079 6.950765 7.063909 7.898268 1.803822 0.000000 2.049712 6.531015 3.866251 6.397667 4.101981 4.117688 5.456618 4.207703 3.303268 5.914599 5.450072 4.238806 5.552298 6.532695 6.073136 7.283256 7.786421 8.117779 5.270936 1.101334 7.890016 6.218749 4.188351 6.536464 7.149965 7.811516 8.645246 9.170833 1.814857 1.817846 0.000000 6.740159 2.048140 8.398829 8.542541 8.100340 6.143532 8.294858 7.583875 5.723764 8.533621 5.352909 4.419657 3.325853 9.066572 3.959954 9.457169 9.941150 10.114841 8.241737 8.067660 1.099618 6.035591 4.498258 9.146916 3.689930 9.828271 10.641860 10.928644 8.090474 8.721023 8.535142 0.000000 6.364073 2.133652 7.384886 7.840868 7.490425 5.218746 7.097652 6.532613 5.151757 7.452090 4.218547 4.096013 2.780302 7.679172 2.877331 8.278418 8.485700 8.755999 7.447159 7.647803 1.106950 4.727994 4.550523 7.717731 2.387123 8.754332 9.096354 9.540982 7.643008 8.124486 8.314684 1.804367 0.000000 6.322514 2.134332 7.614570 6.944680 6.827398 5.224574 7.082748 6.614500 5.134249 7.111955 4.218645 4.078574 2.776781 7.913026 2.873539 7.927176 8.654235 8.653110 6.799205 7.466778 1.107022 4.745776 4.513246 8.173987 2.394038 8.202580 9.416811 9.414207 7.264163 8.127836 8.057990 1.804611 1.810518 0.000000 6.038696 7.218645 5.898159 0.995028 2.370671 4.839295 4.470428 4.925318 5.513485 3.258377 4.853026 6.155914 6.194796 5.692790 5.566761 3.732287 5.974560 5.141008 1.962522 5.642441 7.677466 4.742752 6.884595 6.617128 5.948603 3.303324 7.050993 5.762467 4.572121 6.170094 6.232411 8.575016 8.076231 7.014833 0.000000 0.4460348 0.2060161 0.1854490 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= 234 234 234 234 235 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10517 LenP2D= 33947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.25D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 234 234 234 234 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -992.586330109082 -992.698524500010 -0.112194390928 -992.782107241659 -0.083582741649 -992.047950455369 0.734156786290 -992.870073565770 -0.822123110401 -992.913340377560 -0.043266811790 -992.935939548778 -0.022599171218 -992.938156327286 -0.002216778508 -992.938390212878 -0.000233885592 -992.938403493487 -0.000013280609 -992.938405790218 -0.000002296731 -992.938261361432 0.000144428786 -992.938263933931 -0.000002572499 -992.938263543832 0.000000390100 -992.938264006659 -0.000000462827 -992.938264019690 -0.000000013031 -992.938264020743 -0.000000001053 -992.938264020822 -0.000000000078 -992.938264020859 -0.000000000037 -992.938264020835 0.000000000024 -992.938264021 20 9.895262259986e+02 -5.638635133622e+03 1.997491651398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.69150607e-01 1.99009373e+00 -5.22612377e-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 8 8 8 8 8 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 -0.001310660 -0.012710841 0.006567145 -0.013338509 0.004737178 0.003349014 -0.000634505 -0.080363970 -0.015169080 0.005145000 0.029914131 0.003704159 -0.028536719 -0.055461267 0.029348147 0.002061993 0.003046239 0.000657653 -0.007621221 -0.008026224 -0.001798435 0.009329029 0.068927322 0.006549589 -0.023157120 0.009969161 -0.000380157 -0.003306856 0.002515327 0.006499701 0.013209192 0.001010808 -0.002437033 0.011352259 -0.001987545 -0.005242161 0.000760105 -0.004597502 0.002047782 -0.000203179 -0.006406122 -0.006904125 -0.007936479 0.006117689 -0.000396957 0.005279317 0.007421884 0.006224931 0.004555327 -0.002793058 -0.010810852 0.009481060 0.006063494 0.000026038 0.021445035 0.037968737 -0.022907352 -0.003937404 -0.011762830 0.009545761 -0.011423923 -0.003333399 0.007114890 0.000152596 -0.000690431 0.000031260 -0.000490492 0.000055489 0.001088002 -0.001704241 -0.000862093 -0.000470815 0.000138313 0.005503762 -0.004158392 -0.000042006 0.000016154 0.000815749 0.001445785 -0.000032982 -0.002905586 0.003068215 0.001615776 -0.000426181 0.002053284 -0.001544229 0.000538613 0.003343593 -0.002101672 0.002119648 0.004484897 -0.005149580 0.003683585 -0.000214347 0.007037818 -0.004323474 0.000861968 0.002754783 -0.008411775 0.004356767 0.007927183 -0.000553661 0.001333927 -0.004779193 -0.002615631 0.080363970 0.014719148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -992.959757391021 -992.959848113310 -0.000090722289 -992.959840617868 0.000007495442 -992.959849793195 -0.000009175327 -992.960011335186 -0.000161541991 -992.960012701624 -0.000001366438 -992.960011695532 0.000001006092 -992.960013571116 -0.000001875584 -992.960013752670 -0.000000181554 -992.960013754720 -0.000000002050 -992.960013754859 -0.000000000139 -992.960013754891 -0.000000000032 -992.960013754882 0.000000000009 -992.960013755 13 9.882891783870e+02 -5.572990985871e+03 1.965518395986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.820612 -18.799981 -18.782565 -18.776948 -18.748919 -10.050304 -9.990016 -9.973944 -9.973806 -9.956351 -9.946992 -9.939934 -9.931148 -9.930804 -9.929205 -9.926296 -9.921159 -9.918541 -9.917748 -9.909127 -9.899468 -1.027130 -0.976079 -0.958875 -0.946163 -0.941703 -0.805130 -0.781006 -0.721209 -0.711969 -0.696033 -0.687543 -0.652169 -0.620954 -0.618250 -0.583742 -0.562232 -0.559634 -0.536854 -0.508589 -0.490499 -0.479608 -0.456497 -0.445664 -0.436987 -0.430796 -0.426262 -0.420571 -0.418494 -0.407027 -0.399432 -0.391712 -0.388976 -0.385875 -0.382319 -0.361335 -0.354169 -0.351592 -0.350042 -0.342106 -0.339191 -0.335198 -0.324777 -0.320992 -0.294528 -0.287147 -0.286302 -0.268255 -0.255701 -0.253882 -0.249553 -0.243039 -0.202827 -0.199440 -0.193208 -0.105866 -0.083306 -0.055453 -0.035356 -0.016367 0.001525 0.030449 0.037202 0.058517 0.083317 0.085288 0.090860 0.097626 0.107516 0.118382 0.121588 0.128635 0.137948 0.142986 0.152081 0.154539 0.160797 0.163621 0.172755 0.175399 0.182852 0.190020 0.196840 0.201534 0.206842 0.214534 0.221151 0.224900 0.228740 0.233917 0.247910 0.251752 0.261456 0.265112 0.273985 0.277137 0.281597 0.283610 0.290163 0.295965 0.306038 0.314175 0.325595 0.328135 0.332564 0.341461 0.344647 0.350688 0.357265 0.361576 0.368119 0.370698 0.383420 0.385272 0.388917 0.395017 0.402990 0.406235 0.414244 0.422304 0.431098 0.433254 0.435879 0.440119 0.454210 0.468363 0.473336 0.483149 0.493402 0.501886 0.519430 0.525004 0.527226 0.551093 0.569750 0.584362 0.592113 0.596984 0.604079 0.612081 0.619814 0.638265 0.644471 0.657530 0.676449 0.696365 0.709821 0.723799 0.727426 0.761945 0.775622 0.786450 0.795335 0.803020 0.813152 0.825216 0.826716 0.838574 0.865342 0.887939 0.893411 0.904405 0.913664 0.927239 0.937660 0.965373 0.976525 0.978962 1.001939 1.018159 1.023347 1.030976 1.041431 1.045462 1.056971 1.074501 1.091158 1.112879 1.131478 1.134734 1.147947 1.182004 1.197247 1.203382 1.233477 1.239961 1.286574 1.305537 1.311146 1.368804 1.459250 1.470815 1.620038 1.685864 1.735820 1.772109 1.814092 22.245939 22.394638 22.477611 22.506050 22.531548 22.554453 22.555880 22.559094 22.579703 22.606888 22.660951 22.682541 22.698524 22.717591 22.765322 22.781981 41.452621 41.535782 41.549535 41.566076 41.579523 29.116111 29.116350 29.116402 29.116404 29.116770 15.955981 15.955142 15.956836 15.956548 15.958292 15.953077 15.952898 15.955567 15.954109 15.955632 15.954228 15.957567 15.953651 15.953565 15.954105 15.952595 2.505248 2.542536 2.529026 2.827754 2.654107 1.534113 1.590542 1.648706 1.671874 1.667332 1.727458 1.639817 1.752386 1.657103 1.640662 1.628870 1.542638 1.681088 1.548582 1.352813 1.666106 1.601933 1.449255 1.573634 1.555155 1.832438 1.536823 1.277514 1.464603 1.440746 1.433965 1.343215 1.416724 1.480338 1.629035 1.864670 1.623720 1.362788 1.312919 1.608759 1.434923 1.579923 1.646071 1.707271 2.324420 2.094386 1.734220 1.893520 1.609152 1.327794 2.138423 1.973152 2.157336 1.845170 1.866430 1.879364 1.540486 1.564897 1.942499 1.867395 1.590859 1.970670 2.003470 1.808155 1.209917 1.444007 1.397608 1.836665 1.495714 1.354766 1.387930 1.671715 1.402154 1.555482 1.559152 1.714239 1.193640 1.748274 1.463947 1.862645 1.438870 1.426629 1.106757 1.679813 1.299712 1.683823 1.321780 1.329911 1.626135 1.537726 1.354068 1.397328 1.712840 1.862343 1.368885 1.422043 1.972704 1.541635 2.140648 1.478005 2.011565 1.784516 1.867631 1.846182 1.660135 1.717202 1.497412 1.606044 1.936802 1.804376 1.876017 1.848845 1.890266 1.864174 1.759841 2.235637 1.999559 2.137182 2.093168 1.891908 1.797684 2.016637 2.041952 1.805216 2.151203 2.149341 1.973800 2.338150 2.317399 2.173346 2.295131 1.849631 2.423153 1.774978 2.266331 2.290101 2.946894 2.576308 2.672296 2.745275 2.382164 2.339914 2.445057 2.291473 2.437846 2.671494 2.460419 2.601224 2.364660 2.580688 2.550321 2.551620 2.904150 2.640676 2.659721 2.621061 2.682513 2.772641 2.758110 2.839025 2.757647 2.750928 2.777708 2.933061 2.743530 2.769628 2.855647 2.825102 2.913259 2.870095 2.964857 2.725351 2.700989 2.780277 2.747425 2.903547 2.756790 2.776618 2.847345 2.768340 2.801020 2.984785 2.983199 2.768010 2.884479 2.846972 2.828032 2.784136 2.833376 3.021097 2.992414 4.706060 5.170067 5.279399 5.365278 5.405542 57.411348 57.406499 57.404354 57.391108 57.406354 57.395510 57.405614 57.401322 57.403020 57.402047 57.397615 57.396845 57.396184 57.399883 57.385197 57.383197 105.853227 105.842936 105.842311 105.842471 105.840031 9.882891783870D+02 PT7230.600S 2018-02-14T15:23:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O 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 -0.239676 -0.249782 -0.179663 -0.419537 -0.215287 0.199725 0.241166 -0.024059 0.213103 0.177882 -0.322565 -0.534310 0.365072 -0.369653 -0.412016 -0.345640 -0.234889 -0.228801 0.045732 -0.575229 -0.539535 0.246611 0.284211 0.271784 0.248816 0.267062 0.240477 0.240138 0.279707 0.268606 0.219984 0.246752 0.226123 0.223940 0.383752 0.00000 -10.05030 -9.99002 -9.97394 -9.97381 -9.95635 -9.94699 -9.93993 -9.93115 -9.93080 -9.92920 -9.92630 -9.92116 -9.91854 -9.91775 -9.90913 -9.89947 -1.02713 -0.97608 -0.95888 -0.94616 -0.94170 -0.80513 -0.78101 -0.72121 -0.71197 -0.69603 -0.68754 -0.65217 -0.62095 -0.61825 -0.58374 -0.56223 -0.55963 -0.53685 -0.50859 -0.49050 -0.47961 -0.45650 -0.44566 -0.43699 -0.43080 -0.42626 -0.42057 -0.41849 -0.40703 -0.39943 -0.39171 -0.38898 -0.38588 -0.38232 -0.36133 -0.35417 -0.35159 -0.35004 -0.34211 -0.33919 -0.33520 -0.32478 -0.32099 -0.29453 -0.28715 -0.28630 -0.26826 -0.25570 -0.25388 -0.24955 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1.07450 1.09116 1.11288 1.13148 1.13473 1.14795 1.18200 1.19725 1.20338 1.23348 1.23996 1.28657 1.30554 1.31115 1.36880 1.45925 1.47082 1.62004 1.68586 1.73582 1.77211 1.81409 22.24594 22.39464 22.47761 22.50605 22.53155 22.55445 22.55588 22.55909 22.57970 22.60689 22.66095 22.68254 22.69852 22.71759 22.76532 22.78198 41.45262 41.53578 41.54953 41.56608 41.57952 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82061 -18.79998 -18.78257 -18.77695 -18.74892 -10.05030 -9.99002 -9.97394 -9.97381 -9.95635 -9.94699 -9.93993 -9.93115 -9.93080 -9.92920 -9.92630 -9.92116 -9.91854 -9.91775 -9.90913 -9.89947 -1.02713 -0.97608 -0.95888 -0.94616 -0.94170 -0.80513 -0.78101 -0.72121 -0.71197 -0.69603 -0.68754 -0.65217 -0.62095 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|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 1.13229 0.85942 0.94209 0.89537 1.17309 1.07894 1.18512 0.35466 0.26758 0.37454 1.13233 0.85935 0.94635 0.90122 1.11368 1.04754 1.26728 0.32721 0.22165 0.44086 1.13254 0.85913 0.97369 0.88719 1.33591 1.04741 0.97948 0.43647 0.21346 0.36245 1.13236 0.85938 0.95299 0.89383 1.23953 1.14285 1.06259 0.48162 0.38070 0.28608 1.13252 0.85914 0.97316 0.86907 1.03645 1.13298 1.20909 0.30666 0.34376 0.37783 1.17427 0.81389 0.74299 0.45165 0.88286 0.89819 0.84794 -0.04816 -0.13138 0.15459 1.17439 0.81373 0.75447 0.47099 0.88040 0.81259 0.89413 -0.02518 0.02315 -0.04924 1.17458 0.81370 0.78361 0.40738 0.91357 0.85910 0.70438 0.07661 0.04735 0.19746 1.17449 0.81382 0.77343 0.34738 0.94485 0.77136 0.79741 -0.01494 0.02446 0.14244 1.17432 0.81381 0.75057 0.47947 0.89182 0.85282 0.87061 -0.02311 0.08098 -0.01467 1.17440 0.81389 0.75218 0.58829 0.93564 0.88288 0.78609 0.12618 0.05918 0.21071 1.17427 0.81404 0.74337 0.57908 0.92952 0.88291 0.83979 0.18780 0.14185 0.22238 1.17450 0.81397 0.77926 0.32103 0.80277 0.89304 0.82538 -0.02321 -0.07528 0.13449 1.17440 0.81399 0.75597 0.55231 0.87347 0.83528 0.89994 0.09240 0.20916 0.15123 1.17428 0.81412 0.74190 0.53719 0.89283 0.91762 0.84019 0.04148 0.18052 0.26171 1.17440 0.81397 0.75513 0.57074 0.87121 0.82258 0.91096 0.11023 0.19512 0.11195 1.17443 0.81411 0.75816 0.53610 0.87196 0.81800 0.90740 0.07956 0.12256 0.14543 1.17441 0.81413 0.75548 0.54268 0.89264 0.82920 0.88410 0.16635 0.14755 0.01771 1.17463 0.81374 0.80182 0.28757 0.77758 0.77228 0.89045 0.15791 0.08884 0.15655 1.17435 0.81425 0.74765 0.71742 0.82397 0.91910 0.89041 0.12470 0.17978 0.16390 1.17435 0.81432 0.74876 0.68795 0.97920 0.72927 0.92671 0.23001 0.07675 0.16899 0.51525 0.24084 0.50642 0.21541 0.51205 0.21461 0.51516 0.24050 0.51139 0.21114 0.51465 0.24636 0.51465 0.24725 0.50870 0.22220 0.50732 0.22128 0.51470 0.26306 0.51275 0.23914 0.51169 0.26444 0.51171 0.26551 0.47179 0.14199 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 O O O O O 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 -0.263101 -0.257477 -0.227729 -0.431935 -0.240674 0.213166 0.250557 0.022264 0.225309 0.123388 -0.329428 -0.515012 0.354056 -0.358164 -0.401828 -0.336286 -0.227704 -0.224248 0.078652 -0.555541 -0.536311 0.243915 0.278164 0.273341 0.244346 0.277471 0.238988 0.238110 0.269101 0.271402 0.222247 0.248102 0.223866 0.222780 0.386215 0.00000 8.87997549e-01 2.15648829e+00 -2.84700799e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2571 5.4812 -0.7236 5.9718 -111.0212 -118.7544 -109.0675 -7.7059 -1.1148 -4.6559 1.9265 -5.8067 3.8802 -7.7059 -1.1148 -4.6559 96.2467 82.6772 98.0847 -24.9004 78.2257 -10.4098 44.0681 22.0417 40.6348 26.8822 -4985.6299 -1813.5786 -1168.1869 78.2598 35.4922 75.2105 16.7951 66.2685 189.7064 -1038.2432 -977.4183 -468.6102 -40.1576 78.8521 61.6989 0 -992.9600138 7.021E-9 4.964E-5 1.4322949,-4.317116,2.8848211,-5.7291692,-0.8288296,-3.4615239 C01 [X(C16H14O5)] 0.8879975 2.1564883 -0.2847008 @ -0.000124932 -0.000051287 0.000056008 -0.000021242 0.000013686 0.000024714 -0.000006264 -0.000147028 0.000028948 -0.000018485 -0.000010677 0.000025500 -0.000103886 -0.000047582 0.000045298 -0.000026619 -0.000151161 0.000050752 -0.000000582 -0.000021426 -0.000034228 -0.000029668 0.000218182 0.000020474 0.000164173 0.000073214 -0.000083740 -0.000058873 0.000032368 0.000089341 0.000012939 0.000026193 -0.000028918 -0.000043791 0.000002395 0.000020441 0.000069294 -0.000004942 -0.000040360 0.000000962 -0.000010507 0.000002954 -0.000061611 0.000033392 0.000024421 0.000031853 0.000029780 -0.000014712 -0.000013892 0.000016804 0.000022345 -0.000000571 -0.000003085 0.000005437 0.000161438 -0.000015281 -0.000106184 0.000059077 0.000021179 -0.000007835 0.000021031 -0.000004057 -0.000009096 -0.000024204 0.000020530 0.000005019 -0.000001679 0.000007271 -0.000017358 0.000007288 -0.000002293 0.000004639 0.000012103 -0.000010640 -0.000014744 -0.000012459 -0.000007200 0.000007609 0.000008328 -0.000004606 0.000005542 -0.000007827 0.000003136 -0.000009596 0.000009952 0.000037856 -0.000011742 0.000016498 -0.000013560 -0.000005824 0.000008544 -0.000025333 -0.000036422 -0.000001728 0.000004731 -0.000005259 -0.000006973 -0.000001585 0.000010481 -0.000011105 -0.000009316 -0.000006262 -0.000007086 0.000000850 -0.000017646 272.16819999999984 AuxInfo=1/0/N:21,20,17,18,14,16,15,11,12,13,7,10,6,9,8,19,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:35OOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s1s6;s7;s6;s9;s2s12;s7;s11s13;s10;s14;s16s17;s4s5s10;s1;s2;s11;s12;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000254148 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:21,20,17,18,14,16,15,11,12,13,7,10,6,9,8,19,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:35OOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s1s6;s7;s6;s9;s2s12;s7;s11s13;s10;s14;s16s17;s4s5s10;s1;s2;s11;s12;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8045.inp" -scrdir="/scratch/" chk=000254148-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 000254148 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000198 0.000060 0.041592 0.013753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.795437e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1626.2233334891 238 560 238 75 75 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 35 35 35 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 0 272.16819999999984 AuxInfo=1/0/N:21,20,17,18,14,16,15,11,12,13,7,10,6,9,8,19,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:35OOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s1s6;s7;s6;s9;s2s12;s7;s11s13;s10;s14;s16s17;s4s5s10;s1;s2;s11;s12;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.697498 0.000000 3.111369 6.463303 0.000000 6.024098 7.172937 5.437308 0.000000 3.931402 6.350572 3.696583 2.315568 0.000000 2.537215 4.255931 2.429242 4.475565 3.049400 0.000000 4.596159 6.609025 2.393071 3.718449 2.999815 2.588872 0.000000 3.147123 5.720527 1.272698 4.409644 2.922569 1.484729 1.523256 0.000000 1.387836 3.690035 3.050831 5.380336 3.638682 1.443240 3.930882 2.594634 0.000000 5.262630 6.961781 3.587931 2.405208 2.452498 3.288753 1.428140 2.617534 4.570798 0.000000 3.772991 3.740358 3.609078 4.392065 3.689461 1.427227 2.942572 2.490111 2.448212 3.385983 0.000000 2.333574 2.372034 4.393274 6.103970 4.652324 2.472039 5.057248 3.854819 1.413329 5.586690 2.797670 0.000000 3.654281 1.398498 5.116126 6.062241 5.110138 2.860939 5.229386 4.326933 2.457818 5.638457 2.425903 1.408514 0.000000 5.630280 7.477583 2.932392 4.845095 4.383573 3.639535 1.416530 2.499258 4.976019 2.446693 3.819262 6.054622 6.134621 0.000000 4.233428 2.495623 4.811267 5.249023 4.693571 2.489794 4.341458 3.799803 2.855802 4.668713 1.402549 2.454509 1.422536 5.153877 0.000000 6.678409 8.053585 4.774033 2.760054 3.658349 4.609813 2.466100 3.898980 5.945487 1.420388 4.461983 6.892084 6.784585 2.816625 5.660095 0.000000 6.966741 8.502665 4.300831 5.030222 5.152071 4.865096 2.463160 3.819701 6.259178 2.832175 4.800751 7.273875 7.201480 1.411379 6.067899 2.441096 0.000000 7.418157 8.757141 5.065338 4.165155 4.862678 5.260581 2.850436 4.370285 6.669419 2.457728 5.066914 7.636201 7.483633 2.446617 6.284343 1.409079 1.414406 0.000000 4.854461 6.642231 4.042738 1.404806 1.254149 3.326096 2.537048 3.068319 4.286425 1.489061 3.563466 5.224512 5.389127 3.817232 4.649228 2.507330 4.316104 3.806098 0.000000 1.478152 6.031705 2.833898 5.666022 3.373364 3.101799 4.386288 3.107070 2.509303 4.933782 4.478784 3.683271 4.904388 5.457191 5.239375 6.318257 6.728703 7.100424 4.440634 0.000000 6.044425 1.466408 7.456771 7.574971 7.168287 5.167550 7.229700 6.584703 4.908694 7.467658 4.289010 3.716695 2.452976 7.991477 2.888359 8.376095 8.847164 9.016694 7.241911 7.322051 0.000000 4.687223 4.636097 3.848897 4.094768 3.863089 2.172060 2.517042 2.661845 3.440160 2.848369 1.095053 3.892400 3.414208 3.191327 2.150882 3.674428 3.951038 4.150669 3.381167 5.191203 4.940059 0.000000 2.500216 2.572683 5.105470 6.945053 5.368521 3.456803 6.034603 4.744055 2.163930 6.561641 3.889823 1.092641 2.171246 7.042132 3.443799 7.898722 8.298527 8.674779 6.086054 3.901104 4.035325 4.984723 0.000000 5.552118 7.528287 2.698106 5.819034 5.065187 3.788708 2.161517 2.642706 4.982913 3.431789 4.096125 6.052820 6.213209 1.094599 5.357541 3.911128 2.182453 3.442857 4.690718 5.473233 8.105376 3.630797 6.984455 0.000000 5.325873 2.796810 5.713780 5.582897 5.439674 3.469234 4.929426 4.646909 3.948538 5.125999 2.165716 3.454269 2.203067 5.600758 1.092887 5.903454 6.323185 6.452315 5.198043 6.310560 2.596003 2.468223 4.360309 5.857992 0.000000 7.326023 8.520529 5.695176 2.378591 3.902253 5.343369 3.448101 4.780922 6.603023 2.168688 5.123196 7.475178 7.316896 3.909648 6.201680 1.093319 3.437896 2.180543 2.691069 6.918509 8.772061 4.370576 8.454904 5.004016 6.368861 0.000000 7.798984 9.264800 4.990382 6.097335 6.225699 5.737448 3.450705 4.673834 7.107055 3.927463 5.642620 8.098089 7.995918 2.174836 6.852653 3.435740 1.095339 2.181642 5.410628 7.588322 9.557050 4.778731 9.116607 2.513550 7.045526 4.348158 0.000000 8.507033 9.676819 6.135591 4.796226 5.795341 6.327563 3.945450 5.464949 7.742071 3.448539 6.042081 8.670761 8.443821 3.441004 7.190875 2.174160 2.182709 1.095022 4.678603 8.168176 9.834380 5.070504 9.719294 4.352250 7.250357 2.514941 2.518703 0.000000 2.134540 6.103938 2.937186 4.632219 2.322107 2.917195 3.878685 2.865773 2.681221 4.146514 4.183369 3.880080 4.913649 5.103365 5.044530 5.510485 6.256221 6.431029 3.460266 1.102828 7.283196 4.780606 4.269025 5.337700 6.056851 6.005760 7.201180 7.469265 0.000000 2.121155 6.674943 2.195554 6.051951 3.808404 3.328260 4.152876 2.895400 3.023747 4.919545 4.754553 4.314350 5.480480 5.006154 5.675020 6.238554 6.301160 6.835482 4.720696 1.101369 7.931075 5.336391 4.615129 4.878500 6.729079 6.950764 7.063909 7.898268 1.803822 0.000000 2.049712 6.531015 3.866252 6.397667 4.101980 4.117687 5.456618 4.207702 3.303268 5.914598 5.450072 4.238806 5.552298 6.532695 6.073137 7.283256 7.786421 8.117779 5.270935 1.101334 7.890016 6.218750 4.188352 6.536465 7.149965 7.811515 8.645247 9.170832 1.814857 1.817846 0.000000 6.740159 2.048140 8.398829 8.542542 8.100340 6.143533 8.294858 7.583875 5.723764 8.533621 5.352909 4.419658 3.325853 9.066571 3.959954 9.457169 9.941150 10.114841 8.241737 8.067659 1.099618 6.035592 4.498258 9.146916 3.689931 9.828270 10.641860 10.928644 8.090474 8.721024 8.535143 0.000000 6.364073 2.133652 7.384886 7.840868 7.490425 5.218747 7.097652 6.532613 5.151757 7.452090 4.218547 4.096014 2.780301 7.679172 2.877331 8.278419 8.485700 8.756000 7.447159 7.647803 1.106950 4.727995 4.550523 7.717732 2.387123 8.754332 9.096354 9.540983 7.643008 8.124486 8.314684 1.804367 0.000000 6.322514 2.134333 7.614570 6.944680 6.827399 5.224575 7.082748 6.614501 5.134249 7.111955 4.218644 4.078574 2.776781 7.913026 2.873538 7.927176 8.654234 8.653110 6.799205 7.466779 1.107022 4.745777 4.513246 8.173987 2.394039 8.202580 9.416812 9.414207 7.264163 8.127836 8.057990 1.804611 1.810518 0.000000 6.038697 7.218645 5.898160 0.995029 2.370672 4.839295 4.470429 4.925319 5.513486 3.258377 4.853026 6.155914 6.194796 5.692790 5.566762 3.732287 5.974560 5.141008 1.962522 5.642442 7.677466 4.742752 6.884595 6.617129 5.948603 3.303325 7.050994 5.762467 4.572121 6.170094 6.232411 8.575015 8.076231 7.014833 0.000000 C16H14O5 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 0 272.16819999999984 AuxInfo=1/0/N:21,20,17,18,14,16,15,11,12,13,7,10,6,9,8,19,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:35OOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s1s6;s7;s6;s9;s2s12;s7;s11s13;s10;s14;s16s17;s4s5s10;s1;s2;s11;s12;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4460347 0.2060161 0.1854490 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= 11935 NPrTT= 61908 LenC2= 10517 LenP2D= 33947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.25D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 234 234 234 234 234 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -992.612585733455 -992.694671673683 -0.082085940228 -992.684797119295 0.009874554388 -991.703563188324 0.981233930971 -991.703555684628 0.000007503696 -991.737733008065 -0.034177323437 -991.481408596825 0.256324411240 -988.858138860479 2.623269736346 -992.774947689842 -3.916808829363 -992.858621147127 -0.083673457285 -992.936098980550 -0.077477833423 -992.954539632192 -0.018440651642 -992.959447587266 -0.004907955074 -992.959848707580 -0.000401120315 -992.959921573338 -0.000072865758 -992.959936568662 -0.000014995324 -992.959942554620 -0.000005985958 -992.959943709278 -0.000001154659 -992.959943836904 -0.000000127626 -992.959943861384 -0.000000024480 -992.959943863756 -0.000000002372 -992.959943864042 -0.000000000286 -992.959943864094 -0.000000000051 -992.959943864083 0.000000000011 -992.959943864 24 9.882896906572e+02 -5.572991948654e+03 1.965518980643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 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= 790000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 5.79D+02 8.89D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.18D+02 2.27D+00. 105 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.08D+00 9.95D-02. 105 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 7.45D-04 2.09D-03. 86 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 9.03D-08 1.94D-05. 14 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.17D-11 2.26D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.34D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 523 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.606 7.663 195.301 21.554 -1.124 155.261 447.738 26.955 427.849 59.396 -25.065 303.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4484.900S 2018-02-14T15:42:26.000+01:00 -18.82061 -18.79998 -18.78256 -18.77695 -18.74891 -10.05030 -9.99001 -9.97394 -9.97380 -9.95635 -9.94697 -9.93992 -9.93113 -9.93079 -9.92920 -9.92627 -9.92116 -9.91853 -9.91773 -9.90912 -9.89946 -1.02713 -0.97608 -0.95887 -0.94616 -0.94170 -0.80511 -0.78101 -0.72120 -0.71196 -0.69603 -0.68754 -0.65217 -0.62095 -0.61825 -0.58374 -0.56223 -0.55963 -0.53685 -0.50858 -0.49049 -0.47960 -0.45649 -0.44566 -0.43698 -0.43079 -0.42626 -0.42057 -0.41849 -0.40702 -0.39943 -0.39171 -0.38897 -0.38587 -0.38232 -0.36133 -0.35417 -0.35159 -0.35004 -0.34210 -0.33919 -0.33519 -0.32477 -0.32099 -0.29453 -0.28714 -0.28630 -0.26825 -0.25570 -0.25387 -0.24955 -0.24304 -0.20282 -0.19944 -0.19321 -0.10586 -0.08330 -0.05545 -0.03535 -0.01636 0.00153 0.03045 0.03720 0.05852 0.08332 0.08529 0.09087 0.09764 0.10751 0.11839 0.12160 0.12864 0.13795 0.14299 0.15209 0.15455 0.16080 0.16361 0.17276 0.17540 0.18286 0.19002 0.19687 0.20155 0.20685 0.21456 0.22119 0.22494 0.22875 0.23394 0.24792 0.25172 0.26147 0.26513 0.27400 0.27719 0.28163 0.28365 0.29019 0.29599 0.30615 0.31421 0.32563 0.32816 0.33259 0.34146 0.34466 0.35073 0.35729 0.36157 0.36811 0.37075 0.38346 0.38527 0.38896 0.39511 0.40301 0.40626 0.41428 0.42232 0.43111 0.43330 0.43587 0.44013 0.45422 0.46839 0.47335 0.48318 0.49343 0.50190 0.51944 0.52500 0.52725 0.55110 0.56973 0.58438 0.59213 0.59700 0.60411 0.61208 0.61982 0.63828 0.64448 0.65756 0.67645 0.69638 0.70981 0.72379 0.72742 0.76195 0.77564 0.78644 0.79535 0.80302 0.81316 0.82524 0.82674 0.83858 0.86534 0.88795 0.89343 0.90442 0.91367 0.92726 0.93766 0.96543 0.97654 0.97897 1.00196 1.01817 1.02338 1.03099 1.04146 1.04548 1.05705 1.07451 1.09121 1.11288 1.13151 1.13473 1.14797 1.18206 1.19731 1.20343 1.23351 1.24002 1.28659 1.30555 1.31115 1.36882 1.45925 1.47081 1.62005 1.68587 1.73583 1.77212 1.81410 22.24595 22.39465 22.47762 22.50605 22.53156 22.55446 22.55589 22.55910 22.57971 22.60690 22.66097 22.68255 22.69854 22.71760 22.76533 22.78199 41.45263 41.53578 41.54954 41.56608 41.57953 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 O O O O O 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 -0.263123 -0.257478 -0.227793 -0.431961 -0.240649 0.213358 0.250733 0.022333 0.225269 0.123601 -0.329711 -0.515005 0.354085 -0.358133 -0.401720 -0.336587 -0.227787 -0.224275 0.078613 -0.555547 -0.536303 0.243949 0.278161 0.273340 0.244322 0.277507 0.239015 0.238092 0.269083 0.271394 0.222250 0.248103 0.223863 0.222774 0.386228 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 O O O O O C C C C C C C C C C C C C C C C -0.263123 -0.257478 -0.227793 -0.045733 -0.240649 0.213358 0.250733 0.022333 0.225269 0.123601 -0.085763 -0.236844 0.354085 -0.084793 -0.157398 -0.059080 0.011228 0.013817 0.078613 0.207180 0.158437 0.00000 -6.19329946e-01 -2.18840642e+00 5.88942858e-01 2.51606373e+02 7.66294855e+00 1.95301158e+02 2.15538762e+01 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