Gaussian 09 GINC-KIMIK2033 CBGUSER 000242037 EM64L-G09RevD.01 18-Jan-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 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,8,14,15,9,6,12,13,7,4,10,3,5,11,2,1/E:(4,5)(8,9)/CRV:2.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,15.3,16.1/rA:35OO1CCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s7s8;s5;s1s2s5;s10;s10;s12;s13;s14s15;s1;s3;s4;s4;s5;s6;s6;s7;s8;s8;s9;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32121.inp" -scrdir="/scratch/" chk=000242037.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242037 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 12 12 13 13 14 14 15 15 16 17 17 17 11 17 11 4 5 7 18 6 19 20 10 11 21 8 22 23 9 24 9 25 26 27 12 13 14 28 15 29 16 30 16 31 32 33 34 35 1.3802 1.452 1.2079 1.5405 1.5577 1.5085 1.1234 1.5327 1.1057 1.1108 1.5119 1.5167 1.1289 1.5364 1.107 1.1058 1.3364 1.089 1.4996 1.1079 1.1117 1.09 1.4045 1.4021 1.3971 1.0884 1.3972 1.0944 1.3985 1.0888 1.3982 1.0892 1.0879 1.0945 1.0945 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 7 3 3 3 6 6 19 3 3 3 10 10 11 4 4 4 8 8 22 3 3 9 6 6 6 9 9 25 7 7 8 5 5 12 1 1 2 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 1 1 33 33 34 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 17 17 17 17 5 7 18 7 18 18 6 19 20 19 20 20 10 11 21 11 21 21 8 22 23 22 23 23 9 24 24 9 25 26 25 26 26 8 27 27 12 13 13 2 5 5 14 28 28 15 29 29 16 30 30 16 31 31 15 32 32 33 34 35 34 35 35 116.9069 112.4862 111.7861 108.116 110.1793 106.6111 107.3725 110.4935 110.0709 110.1121 110.3463 109.8093 105.9122 111.4939 110.3997 107.2893 112.0701 108.294 107.0522 110.9734 109.9367 109.9444 109.7167 110.009 106.1465 123.133 115.4366 121.4184 112.5315 109.8384 109.7255 110.2027 108.4416 105.874 123.6962 121.3976 114.8966 118.437 122.0268 119.5304 121.4734 107.5147 131.0118 120.116 120.2767 119.6073 120.1013 120.0945 119.8039 120.2236 119.8035 119.9728 120.2967 119.6842 120.0191 119.7316 120.1209 120.1475 109.5202 102.7054 109.5349 112.0169 110.6977 112.0524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 11 11 11 5 5 5 7 7 7 18 18 18 4 4 4 7 7 7 18 18 18 4 4 5 5 18 18 3 3 3 19 19 19 20 20 20 3 3 11 11 21 21 3 3 10 10 21 21 4 4 4 22 22 22 23 23 23 3 3 24 24 6 6 25 25 26 26 5 5 13 13 5 5 12 12 10 10 28 28 10 10 29 29 12 12 30 30 13 13 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 5 33 34 35 6 19 20 6 19 20 6 19 20 10 11 21 10 11 21 10 11 21 9 24 9 24 9 24 8 22 23 8 22 23 8 22 23 12 13 12 13 12 13 1 2 1 2 1 2 9 25 26 9 25 26 9 25 26 8 27 8 27 7 27 7 27 7 27 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 0.7202 -179.1669 -61.0207 179.7928 60.5587 -171.1192 66.7575 -49.6429 -46.5427 -168.6661 74.9336 71.4321 -50.6913 -167.0916 -61.3748 63.8855 -179.792 173.1692 -61.5705 54.752 56.963 -177.7767 -61.4542 18.488 -162.7568 144.341 -36.9038 -99.9306 78.8246 60.2422 -61.3172 -177.8249 -177.7964 60.6442 -55.8635 -61.4131 177.0275 60.5198 -89.6109 89.5102 146.063 -34.8159 28.2028 -152.676 112.8352 -67.0372 -122.2322 57.8954 -3.635 176.4926 -43.4451 -166.6163 77.3906 78.2432 -44.928 -160.9212 -165.3403 71.4886 -44.5046 -2.4899 178.6917 178.8273 0.0089 15.0877 -166.0241 138.0551 -43.0568 -106.4813 72.4068 179.2352 -0.7536 0.0916 -179.8973 -179.3423 0.8691 -0.2305 179.9809 0.0638 179.9842 -179.9472 -0.0268 0.2151 -179.7782 -179.9956 0.0111 -0.0806 179.8679 179.9991 -0.0523 -0.0589 179.9926 179.9344 -0.0141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 210 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= 9591 NPrTT= 48616 LenC2= 8872 LenP2D= 29329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.86D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00434 0.00498 0.00559 0.00574 0.00653 0.01004 0.01146 0.01303 0.01492 0.01776 0.01949 0.02047 0.02077 0.02094 0.02108 0.02111 0.02115 0.02119 0.02120 0.02923 0.03099 0.03633 0.04122 0.04265 0.04713 0.04946 0.05341 0.05365 0.05613 0.05842 0.06104 0.06362 0.07711 0.07946 0.08055 0.09319 0.09957 0.10142 0.10648 0.11971 0.14401 0.15537 0.15758 0.15999 0.16000 0.16000 0.16000 0.16002 0.16016 0.16033 0.16094 0.17861 0.18492 0.19602 0.20944 0.21520 0.21997 0.22008 0.22349 0.23625 0.24983 0.25566 0.26337 0.27392 0.28046 0.28437 0.28674 0.30306 0.30791 0.30966 0.31247 0.31876 0.32420 0.32537 0.32822 0.32919 0.32965 0.33052 0.33479 0.34233 0.34302 0.34324 0.34740 0.34842 0.34910 0.34938 0.34978 0.35039 0.35143 0.37306 0.41576 0.41968 0.45191 0.45496 0.45794 0.45985 0.47903 0.56089 0.89058 RFO step: Lambda=-7.48812440D-07. 1 2 3 0.00197732 0.00000192 0.00000000 0.00000115 0.00000020 0.00000020 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 A58 A59 A60 A61 A62 A63 A64 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 2.64589 2.80381 2.36979 2.92607 2.99386 2.87993 2.10459 2.92343 2.08821 2.09035 2.89527 2.88084 2.08952 2.92373 2.09516 2.09100 2.56850 2.07882 2.86922 2.09501 2.09939 2.07784 2.68211 2.68087 2.66914 2.07420 2.67067 2.06876 2.67199 2.07100 2.67143 2.07121 2.07078 2.08407 2.07659 2.08405 2.01641 2.00030 1.94181 1.88288 1.92518 1.81410 1.89196 1.92601 1.91802 1.91111 1.92636 1.91080 1.87069 1.95385 1.93199 1.85215 1.98193 1.88674 1.84872 1.93853 1.90787 1.92196 1.90570 1.92187 1.86639 2.15876 2.03811 2.08631 1.94763 1.92621 1.92081 1.91323 1.90688 1.84630 2.15288 2.08152 2.04875 2.06188 2.14979 2.07096 2.13064 1.92314 2.22922 2.11138 2.08409 2.08769 2.10125 2.08423 2.09767 2.09434 2.09184 2.09697 2.10421 2.08584 2.09313 2.08420 2.09882 2.10016 1.92330 1.82919 1.92269 1.94127 1.90458 1.94205 0.01196 -3.11055 -1.05089 -3.14097 1.05154 -3.00041 1.15444 -0.89596 -0.80137 -2.92971 1.30308 1.27171 -0.85664 -2.90703 -1.04498 1.18544 -3.09959 3.03056 -1.02221 0.97595 1.00567 -3.04709 -1.04894 0.26306 -2.87628 2.50307 -0.63627 -1.80456 1.33929 1.09161 -1.01233 -3.05789 -3.06817 1.11108 -0.93448 -1.01303 -3.11696 1.12067 -1.54731 1.55798 2.53238 -0.64551 0.48651 -2.69138 1.92767 -1.19348 -2.14053 1.02151 -0.07264 3.08939 -0.78189 -2.91374 1.33815 1.32333 -0.80853 -2.83982 -2.91563 1.23570 -0.79559 0.02766 -3.12228 -3.11624 0.01700 0.23563 -2.89775 2.37494 -0.75844 -1.89246 1.25734 3.10286 -0.04639 -0.00410 3.12983 -3.10685 0.04454 -0.00174 -3.13354 0.00543 3.13882 -3.12848 0.00491 0.00629 -3.13637 3.13802 -0.00465 -0.00087 3.13658 -3.13423 0.00322 -0.00496 3.14078 3.13771 0.00027 -0.00038 -0.00009 -0.00001 -0.00005 0.00008 0.00001 -0.00004 -0.00010 0.00004 0.00005 0.00007 0.00011 -0.00011 0.00001 0.00002 0.00003 0.00000 0.00004 0.00003 0.00000 0.00002 0.00002 0.00002 0.00010 0.00004 0.00003 0.00002 -0.00001 0.00002 0.00003 0.00008 0.00002 0.00003 0.00005 0.00000 0.00005 -0.00022 -0.00008 0.00003 0.00003 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00013 0.00001 0.00011 -0.00004 0.00003 0.00001 0.00001 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0.00001 -0.00018 -0.00016 -0.00004 -0.00002 0.00020 0.00019 0.00015 0.00014 2.64496 2.80375 2.36975 2.92601 2.99432 2.87994 2.10448 2.92311 2.08832 2.09047 2.89546 2.88113 2.08923 2.92380 2.09523 2.09107 2.56852 2.07890 2.86927 2.09503 2.09944 2.07791 2.68218 2.68114 2.66927 2.07426 2.67074 2.06872 2.67205 2.07107 2.67162 2.07125 2.07086 2.08417 2.07656 2.08415 2.01587 1.99976 1.94217 1.88314 1.92536 1.81381 1.89196 1.92626 1.91788 1.91132 1.92621 1.91076 1.87055 1.95369 1.93148 1.85173 1.98268 1.88673 1.84903 1.93849 1.90814 1.92150 1.90595 1.92189 1.86636 2.15873 2.03790 2.08655 1.94770 1.92620 1.92061 1.91347 1.90687 1.84620 2.15272 2.08184 2.04860 2.06182 2.14995 2.07085 2.13103 1.92288 2.22910 2.11146 2.08409 2.08761 2.10130 2.08424 2.09760 2.09436 2.09186 2.09694 2.10420 2.08587 2.09311 2.08418 2.09879 2.10021 1.92303 1.82880 1.92248 1.94149 1.90498 1.94225 0.01259 -3.11040 -1.05076 -3.14073 1.05187 -2.99943 1.15553 -0.89474 -0.80028 -2.92850 1.30442 1.27317 -0.85506 -2.90532 -1.04669 1.18419 -3.10095 3.02864 -1.02367 0.97437 1.00382 -3.04849 -1.05045 0.26217 -2.87721 2.50188 -0.63750 -1.80598 1.33782 1.09112 -1.01328 -3.05870 -3.06877 1.11001 -0.93540 -1.01391 -3.11831 1.11946 -1.54740 1.55747 2.53252 -0.64580 0.48583 -2.69249 1.92791 -1.19375 -2.14033 1.02119 -0.07183 3.08969 -0.78253 -2.91473 1.33740 1.32316 -0.80904 -2.84008 -2.91568 1.23531 -0.79574 0.02742 -3.12263 -3.11644 0.01669 0.23664 -2.89664 2.37616 -0.75712 -1.89124 1.25866 3.10266 -0.04641 -0.00391 3.13020 -3.10659 0.04480 -0.00190 -3.13369 0.00541 3.13866 -3.12869 0.00456 0.00626 -3.13636 3.13798 -0.00464 -0.00104 3.13642 -3.13426 0.00320 -0.00475 3.14097 3.13787 0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000375 0.000045 0.007729 0.001978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.142463e-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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 12 12 13 13 14 14 15 15 16 17 17 17 11 17 11 4 5 7 18 6 19 20 10 11 21 8 22 23 9 24 9 25 26 27 12 13 14 28 15 29 16 30 16 31 32 33 34 35 1.4001 1.4837 1.254 1.5484 1.5843 1.524 1.1137 1.547 1.105 1.1062 1.5321 1.5245 1.1057 1.5472 1.1087 1.1065 1.3592 1.1001 1.5183 1.1086 1.1109 1.0995 1.4193 1.4187 1.4124 1.0976 1.4133 1.0947 1.414 1.0959 1.4137 1.096 1.0958 1.1028 1.0989 1.1028 -DE/DX = -0.0004|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 11 4 4 4 5 5 7 3 3 3 6 6 19 3 3 3 10 10 11 4 4 4 8 8 22 3 3 9 6 6 6 9 9 25 7 7 8 5 5 12 1 1 2 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 1 1 33 33 34 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 17 17 17 17 5 7 18 7 18 18 6 19 20 19 20 20 10 11 21 11 21 21 8 22 23 22 23 23 9 24 24 9 25 26 25 26 26 8 27 27 12 13 13 2 5 5 14 28 28 15 29 29 16 30 30 16 31 31 15 32 32 33 34 35 34 35 35 115.5318 114.6087 111.2574 107.881 110.3046 103.94 108.4015 110.3524 109.8944 109.4983 110.3723 109.4806 107.1828 111.9472 110.6951 106.1202 113.5561 108.102 105.9239 111.0699 109.3127 110.1201 109.1885 110.115 106.9363 123.6877 116.7754 119.5368 111.5909 110.3638 110.0545 109.6201 109.2562 105.7852 123.351 119.2624 117.3849 118.1369 123.1741 118.6573 122.0765 110.1881 127.7249 120.9734 119.4093 119.6158 120.3926 119.4173 120.1877 119.9971 119.8537 120.1475 120.5625 119.51 119.9275 119.4158 120.2534 120.3303 110.1972 104.805 110.1619 111.2265 109.1242 111.2711 -DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 17 17 11 11 11 5 5 5 7 7 7 18 18 18 4 4 4 7 7 7 18 18 18 4 4 5 5 18 18 3 3 3 19 19 19 20 20 20 3 3 11 11 21 21 3 3 10 10 21 21 4 4 4 22 22 22 23 23 23 3 3 24 24 6 6 25 25 26 26 5 5 13 13 5 5 12 12 10 10 28 28 10 10 29 29 12 12 30 30 13 13 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 11 11 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 5 33 34 35 6 19 20 6 19 20 6 19 20 10 11 21 10 11 21 10 11 21 9 24 9 24 9 24 8 22 23 8 22 23 8 22 23 12 13 12 13 12 13 1 2 1 2 1 2 9 25 26 9 25 26 9 25 26 8 27 8 27 7 27 7 27 7 27 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 0.6852 -178.2215 -60.2115 -179.9641 60.2488 -171.9106 66.1443 -51.3346 -45.9149 -167.8599 74.6611 72.8634 -49.0817 -166.5606 -59.8728 67.9207 -177.5932 173.6382 -58.5683 55.9177 57.6208 -174.5856 -60.0996 15.0722 -164.7985 143.4151 -36.4556 -103.3935 76.7358 62.5445 -58.0023 -175.204 -175.793 63.6602 -53.5415 -58.0421 -178.5889 64.2094 -88.6542 89.2657 145.0949 -36.9852 27.8752 -154.2049 110.4474 -68.3814 -122.6431 58.5281 -4.162 177.0092 -44.7989 -166.9453 76.6702 75.8213 -46.3251 -162.7096 -167.0533 70.8003 -45.5842 1.585 -178.8935 -178.5477 0.9738 13.5009 -166.029 136.0743 -43.4556 -108.4299 72.0403 177.7809 -2.658 -0.235 179.3261 -178.0095 2.5517 -0.0999 -179.5386 0.3114 179.8412 -179.2488 0.2811 0.3606 -179.7009 179.7951 -0.2665 -0.0496 179.713 -179.5781 0.1845 -0.284 179.9536 179.7777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 0 212.15929999999992 AuxInfo=1/0/N:17,16,8,14,15,9,6,12,13,7,4,10,3,5,11,2,1/E:(4,5)(8,9)/CRV:2.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,15.3,16.1/rA:35OO1CCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s7s8;s5;s1s2s5;s10;s10;s12;s13;s14s15;s1;s3;s4;s4;s5;s6;s6;s7;s8;s8;s9;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259418 0.000000 3.388408 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0.000000 1.483712 2.719702 4.695991 5.381495 3.775194 6.447381 4.455253 6.089772 5.144230 4.813044 2.439793 5.853600 5.211558 7.011838 6.480563 7.287542 0.000000 4.244971 4.201280 1.113703 2.167228 2.144854 2.866767 2.152781 3.581866 3.140621 2.724752 3.462621 3.049544 3.763746 4.219337 4.761116 4.955312 5.605063 0.000000 4.975400 3.674220 2.187048 1.105036 2.936275 2.191932 3.481096 3.511454 3.937197 2.860425 3.681418 3.722022 2.874710 4.425667 3.741719 4.438342 6.035396 2.428360 0.000000 4.052204 2.467542 2.182791 1.106167 2.815673 2.181332 2.902195 2.772989 3.114235 3.384272 2.805240 4.616522 3.358402 5.558810 4.567445 5.543019 4.806104 3.076727 1.779587 0.000000 2.326192 3.309943 2.169184 3.539785 1.105727 4.707729 2.706785 5.000124 4.050008 2.150053 2.114616 2.611982 3.434331 4.010653 4.585120 4.822356 3.809778 2.411600 3.882667 3.820894 0.000000 6.066915 5.325353 2.757885 2.181051 4.286982 1.108710 3.111957 2.179584 2.909935 4.806209 5.107301 5.352639 5.282549 6.232519 6.174990 6.607141 7.129582 2.639370 2.547269 3.094207 4.851959 0.000000 6.351221 5.008001 3.503588 2.189809 4.812103 1.106508 3.929316 2.189887 3.480537 5.230173 5.221044 6.090732 5.262345 6.858845 6.137593 6.883738 7.158067 3.823206 2.494047 2.549163 5.644685 1.779987 0.000000 3.037238 4.025498 2.245705 3.527550 2.725122 3.958909 1.100062 3.526822 2.128788 4.181242 3.099923 4.777564 5.263833 6.174252 6.556702 6.950113 4.122257 2.688363 4.391191 3.825813 2.447239 4.108942 5.028312 0.000000 6.377620 5.786446 3.947238 3.504720 5.424914 2.194665 3.323474 1.108633 2.159815 6.413020 5.711515 7.203340 6.885012 8.283024 8.010068 8.651102 7.073733 4.288571 4.355048 3.831949 5.897582 2.439561 2.608016 4.211198 0.000000 5.449410 4.471710 3.648364 2.941095 4.828891 2.192434 3.173175 1.110947 2.156871 5.832820 4.697937 6.901240 6.065125 7.982786 7.273401 8.151368 5.911057 4.390237 3.894094 2.735341 5.495437 3.086746 2.445577 4.109705 1.770128 0.000000 4.767029 5.032074 3.532539 3.966760 4.600241 3.531938 2.125428 2.247245 1.099545 5.990155 4.632511 6.783379 6.762078 8.100032 8.082812 8.682406 5.359147 4.079438 5.035327 4.108582 4.717259 3.840718 4.396477 2.439025 2.511165 2.671332 0.000000 4.520230 5.029817 3.427238 4.487871 2.710243 5.621544 4.465870 6.402491 5.750271 2.179262 4.068771 1.097618 3.436113 2.175331 3.912003 3.439766 5.960290 2.906094 4.262723 5.085197 2.363766 5.420101 6.427019 4.394109 7.179846 7.070609 6.548390 0.000000 4.033734 2.352241 3.551360 3.213131 2.814411 4.698076 4.771129 5.545640 5.550983 2.176391 2.748402 3.433597 1.094742 3.921498 2.179833 3.446293 4.786749 4.133026 2.864404 2.828385 3.798774 5.293387 4.954546 5.290727 6.599185 5.540308 6.508616 4.341170 0.000000 6.555684 6.558231 5.409235 5.976564 4.708468 7.131953 6.707555 8.241382 7.895095 3.453304 5.902364 2.176497 3.922661 1.095923 3.437571 2.181011 7.868228 4.845467 5.317810 6.541545 4.689170 6.882816 7.671449 6.810178 9.005137 8.856356 8.805749 2.500415 5.017385 0.000000 6.224864 4.814819 5.490219 5.091809 4.766488 6.434207 6.916618 7.599385 7.754460 3.446043 5.077793 3.910453 2.173605 3.436249 1.096035 2.178473 7.014593 5.669975 4.281817 4.993490 5.550249 6.789774 6.493256 7.421601 8.555103 7.693513 8.779537 5.008007 2.503625 4.346093 0.000000 7.232095 6.486519 6.213845 6.224486 5.476025 7.478308 7.690520 8.746979 8.723276 3.945624 6.292129 3.442210 3.448202 2.182052 2.182608 1.095811 8.302329 5.956388 5.334581 6.516072 5.894526 7.476625 7.708676 8.030346 9.599240 9.123686 9.742042 4.345984 4.351736 2.516458 2.513845 0.000000 2.132496 2.698120 5.233386 5.753185 4.139971 6.948781 5.251389 6.752408 5.965396 4.877378 2.731114 5.956562 5.018180 6.959618 6.169617 7.056119 1.102844 6.143019 6.261312 5.078433 4.309464 7.682736 7.556555 5.031023 7.788407 6.498814 6.286431 6.223634 4.521304 7.853262 6.577589 8.005503 0.000000 2.059660 3.785982 5.386269 6.251053 4.457287 7.253430 4.973654 6.791201 5.681458 5.534229 3.319158 6.409867 6.082131 7.594271 7.314845 7.998206 1.098884 6.202273 6.934655 5.770314 4.235491 7.857196 8.037452 4.417186 7.707864 6.677037 5.735797 6.364275 5.766497 8.359570 7.907641 9.005484 1.816965 0.000000 2.132044 2.706637 4.711424 5.193550 4.120215 6.075768 4.280598 5.533378 4.687785 5.276248 2.730838 6.433186 5.590445 7.623056 6.922701 7.839690 1.102833 5.721078 5.968133 4.507844 4.314122 6.854178 6.720453 4.096045 6.480540 5.205857 4.815089 6.567737 5.013448 8.528610 7.393174 8.871090 1.797063 1.817439 0.000000 0.6050763 0.3455902 0.2647115 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= 202 202 202 203 203 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 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= 9591 NPrTT= 48616 LenC2= 8839 LenP2D= 29120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.60D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -731.514858414319 -731.548164180339 -0.033305766020 -731.742117277302 -0.193953096963 -730.951894601786 0.790222675516 -731.763861138311 -0.811966536525 -731.847337337811 -0.083476199500 -731.848466690145 -0.001129352334 -731.848562673044 -0.000095982899 -731.848585475785 -0.000022802742 -731.848589174816 -0.000003699030 -731.848580405588 0.000008769228 -731.848580804018 -0.000000398430 -731.848580685582 0.000000118436 -731.848580871722 -0.000000186140 -731.848580882247 -0.000000010525 -731.848580883100 -0.000000000853 -731.848580883156 -0.000000000056 -731.848580883134 0.000000000022 -731.848580883 18 7.288851107241e+02 -4.117020721467e+03 1.450200712535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86019793e-01 -1.22624404e-01 -3.78207625e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001680379 0.000490821 -0.019326436 -0.006697157 -0.001778684 0.069070803 0.001246544 0.008036873 -0.000059960 0.003269588 0.001714534 0.005548976 0.003053808 0.000004723 -0.013569355 -0.001003604 0.005258213 0.003712884 0.013962921 -0.001029244 -0.007029945 -0.005178811 0.005277395 0.007825980 -0.019184881 -0.000222757 0.004730311 -0.004689566 -0.004971198 -0.003967478 0.006039655 0.004079086 -0.062529478 -0.000840070 0.000613299 -0.003208223 -0.003675814 -0.003333244 0.010421027 0.005421392 0.005444716 -0.007888844 0.003284143 0.000595674 0.008838182 0.008988564 0.004849584 0.002766020 -0.000635427 -0.004827210 -0.003370071 0.001703210 -0.004899080 0.003771297 -0.000332757 0.000555595 -0.000980304 -0.001556540 0.001959259 -0.003081513 -0.002103657 0.002636213 0.014218268 0.000270369 0.000055526 -0.001786530 -0.000373447 0.000348267 0.000850925 -0.001642562 -0.004224552 -0.006270086 -0.000999070 -0.000638536 -0.000065412 -0.000795742 0.000610948 0.000210330 -0.002784618 -0.005408377 -0.004891485 -0.002408474 -0.001306388 -0.005358849 0.000371708 -0.000182654 -0.000755146 0.002875299 0.002109413 -0.003523948 0.001492144 0.000238221 0.004344432 0.004756148 0.002512687 0.001090618 0.002092331 -0.004513942 0.004812328 -0.001297175 -0.006653226 0.001255430 -0.004308831 -0.003401957 0.004195251 0.069070803 0.010454973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -731.858672658300 -731.858937133479 -0.000264475179 -731.858932812114 0.000004321366 -731.858938567810 -0.000005755696 -731.858968743399 -0.000030175590 -731.858968761491 -0.000000018092 -731.858969030159 -0.000000268667 -731.858969224322 -0.000000194164 -731.858969240418 -0.000000016095 -731.858969240618 -0.000000000201 -731.858969240681 -0.000000000063 -731.858969240705 -0.000000000023 -731.858969241 12 7.280723872314e+02 -4.082137892081e+03 1.433284769502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806737 -18.759856 -10.026345 -9.948337 -9.923577 -9.916996 -9.912356 -9.905022 -9.904093 -9.903533 -9.902733 -9.897302 -9.895454 -9.892255 -9.892122 -9.887290 -9.880567 -1.006350 -0.928274 -0.781029 -0.756810 -0.720208 -0.671199 -0.669602 -0.663243 -0.661168 -0.615345 -0.550511 -0.543318 -0.539341 -0.529077 -0.496406 -0.466031 -0.452842 -0.444802 -0.428259 -0.421025 -0.416851 -0.399273 -0.394803 -0.386145 -0.381204 -0.374228 -0.370086 -0.358118 -0.348494 -0.341268 -0.335611 -0.329461 -0.326796 -0.311496 -0.305837 -0.297619 -0.296743 -0.281246 -0.272188 -0.259169 -0.255825 -0.224476 -0.222905 -0.217304 -0.206705 -0.049650 -0.035527 -0.034046 -0.012211 0.047611 0.092139 0.092515 0.095092 0.101650 0.106266 0.118258 0.125002 0.128336 0.132940 0.139395 0.141264 0.148012 0.154810 0.161231 0.167844 0.172635 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13244 0.85923 0.95467 0.89471 1.24017 0.98056 1.18616 0.46133 0.16598 0.39508 1.13252 0.85915 0.97396 0.86107 1.02981 1.29695 1.05330 0.38368 0.44364 0.21510 1.17436 0.81402 0.72559 0.60480 0.84589 0.87009 0.89202 0.01459 0.06357 0.07282 1.17426 0.81422 0.71898 0.65381 0.88732 0.91108 0.87174 0.11583 0.18379 0.12162 1.17427 0.81389 0.71747 0.72031 0.87324 0.85593 0.91863 0.06594 0.05600 0.17034 1.17430 0.81424 0.72149 0.63969 0.85077 0.88253 0.92027 0.05652 0.14834 0.22518 1.17443 0.81408 0.74992 0.52801 0.90473 0.82422 0.86024 -0.01995 0.19254 0.19178 1.17428 0.81426 0.72523 0.64344 0.89536 0.88363 0.89110 0.15264 0.12652 0.13203 1.17447 0.81416 0.75150 0.53547 0.93104 0.81158 0.83234 0.08138 0.17288 0.10378 1.17440 0.81390 0.75212 0.42553 0.85557 0.80335 0.91875 -0.03938 0.11214 -0.25672 1.17468 0.81379 0.80368 0.30193 0.71876 0.85637 0.84418 0.16983 0.05811 0.04424 1.17439 0.81403 0.75135 0.55471 0.87684 0.81030 0.92531 0.12587 0.19944 0.20441 1.17438 0.81399 0.75222 0.56351 0.88311 0.80871 0.92446 0.08912 0.20786 0.15386 1.17442 0.81414 0.75466 0.52500 0.87576 0.80600 0.92236 0.10523 0.20586 0.04810 1.17441 0.81411 0.75409 0.53343 0.87276 0.79951 0.93166 0.06592 0.16969 0.13169 1.17442 0.81417 0.75483 0.53633 0.88756 0.80797 0.90737 0.16832 0.20698 -0.01559 1.17437 0.81433 0.75136 0.67356 0.96407 0.72980 0.93648 0.19517 0.09722 0.17282 0.51220 0.26084 0.51563 0.25957 0.51077 0.24618 0.51233 0.23873 0.51387 0.28450 0.51479 0.27768 0.51528 0.26760 0.51231 0.27754 0.50967 0.27501 0.51598 0.28351 0.51668 0.25261 0.51129 0.21071 0.51633 0.25933 0.51621 0.25863 0.51603 0.25644 0.50978 0.24760 0.51325 0.25427 0.50977 0.24733 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.270323 -0.249182 -0.077752 -0.452653 -0.366018 -0.433326 -0.219997 -0.438502 -0.208608 0.440335 0.214428 -0.436652 -0.371221 -0.231512 -0.247288 -0.242352 -0.509161 0.226961 0.224805 0.243052 0.248944 0.201626 0.207536 0.217112 0.210158 0.215317 0.200511 0.230711 0.278001 0.224345 0.225167 0.227533 0.242616 0.232479 0.242908 0.00000 -2.08803464e-01 -1.04371304e-01 -4.06646008e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5307 -0.2653 -1.0336 1.1918 -95.0222 -92.2165 -100.2488 4.7013 -0.0833 1.5216 0.8070 3.6127 -4.4197 4.7013 -0.0833 1.5216 -10.4977 -69.1077 -25.1703 -8.4625 19.5390 2.3765 10.2547 9.7948 -10.8708 -6.9836 -3315.9663 -1601.9445 -627.7825 -60.6782 -6.3143 -152.5129 -55.6014 -20.9041 -42.0929 -847.9705 -653.1072 -431.3989 -11.0644 -11.7091 -37.6510 0 -731.8589692 7.235E-9 7.323E-5 0.5999645,2.6859544,-3.2859189,3.4953002,-0.061947,1.1312415 C01 [X(C15H18O2)] -0.2088035 -0.1043713 -0.406646 @ 0.000073794 0.000249551 0.000088885 0.000029326 0.000040525 -0.000002201 -0.000159235 0.000100203 0.000011464 -0.000083118 -0.000027637 -0.000024805 0.000224009 -0.000067706 -0.000115627 0.000070198 -0.000037335 -0.000054557 -0.000037612 0.000040436 -0.000004799 0.000001047 0.000009481 -0.000030891 0.000030491 -0.000048830 -0.000006612 -0.000018828 0.000016352 -0.000101509 -0.000248917 -0.000464076 -0.000044169 -0.000013454 -0.000020988 0.000023823 0.000029573 0.000009426 0.000080488 0.000006366 0.000024611 -0.000009965 -0.000036228 -0.000028653 0.000045533 0.000030174 0.000030801 -0.000041261 -0.000008339 0.000031693 0.000054037 0.000015725 -0.000057759 0.000002740 0.000022083 0.000036034 -0.000002499 0.000002701 -0.000027743 0.000041311 -0.000034627 0.000065890 0.000090404 0.000001026 0.000023291 -0.000002643 0.000030573 -0.000006429 0.000040956 0.000030023 -0.000018438 -0.000024944 -0.000008094 0.000001654 0.000028430 0.000012940 -0.000012282 0.000026331 -0.000039823 0.000014320 -0.000000870 -0.000011294 0.000005792 -0.000033189 0.000018907 0.000007679 -0.000006056 0.000014714 0.000007329 -0.000026749 0.000005029 0.000004087 0.000011840 0.000028641 0.000009417 -0.000008793 0.000064538 0.000017610 0.000014489 0.000009907 0.000035735 -0.000024262 -0.000052216 0.000035958 0.000005671 212.15929999999992 AuxInfo=1/0/N:17,16,8,14,15,9,6,12,13,7,4,10,3,5,11,2,1/E:(4,5)(8,9)/CRV:2.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,15.3,16.1/rA:35OO1CCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s7s8;s5;s1s2s5;s10;s10;s12;s13;s14s15;s1;s3;s4;s4;s5;s6;s6;s7;s8;s8;s9;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000242037 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,8,14,15,9,6,12,13,7,4,10,3,5,11,2,1/E:(4,5)(8,9)/CRV:2.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,15.3,16.1/rA:35OO1CCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s7s8;s5;s1s2s5;s10;s10;s12;s13;s14s15;s1;s3;s4;s4;s5;s6;s6;s7;s8;s8;s9;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29417.inp" -scrdir="/scratch/" chk=000242037-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242037 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000506 0.000108 0.058834 0.018167 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.463253e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1188.9217836470 206 480 206 62 62 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 0 212.15929999999992 AuxInfo=1/0/N:17,16,8,14,15,9,6,12,13,7,4,10,3,5,11,2,1/E:(4,5)(8,9)/CRV:2.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,15.3,16.1/rA:35OO1CCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s7s8;s5;s1s2s5;s10;s10;s12;s13;s14s15;s1;s3;s4;s4;s5;s6;s6;s7;s8;s8;s9;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323336 0.000000 3.446227 3.198295 0.000000 4.379789 3.234471 1.548412 0.000000 2.399512 2.497220 1.584282 2.636396 0.000000 5.534179 4.522542 2.541070 1.547010 3.982053 0.000000 3.393839 3.685525 1.523994 2.535991 2.551114 2.866848 0.000000 5.381983 4.681176 3.039425 2.551065 4.438233 1.547173 2.534128 0.000000 4.369662 4.326978 2.543192 2.875973 3.765769 2.535329 1.359190 1.518325 0.000000 3.543256 3.152051 2.582967 3.137286 1.532108 4.599726 3.913165 5.445596 5.057671 0.000000 1.400145 1.254037 2.557538 3.188588 1.524473 4.505397 2.997191 4.641113 3.953754 2.556999 0.000000 4.491703 4.532182 3.382804 4.129869 2.532339 5.418999 4.660349 6.346708 5.885290 1.419314 3.779938 0.000000 4.222271 3.070033 3.455074 3.398143 2.595880 4.901263 4.827878 5.876697 5.777215 1.418658 3.037170 2.440960 0.000000 5.736557 5.527799 4.620512 5.087034 3.845964 6.346347 5.989929 7.451219 7.154564 2.464317 4.961934 1.412447 2.826767 0.000000 5.523397 4.404631 4.672914 4.513581 3.884339 5.912392 6.120818 7.056803 7.066562 2.457346 4.417757 2.814439 1.413255 2.441545 0.000000 6.176398 5.480366 5.158795 5.252633 4.380342 6.567911 6.621348 7.769546 7.676985 2.849816 5.224339 2.447701 2.455087 1.413955 1.413658 0.000000 1.483712 2.719702 4.695990 5.381495 3.775193 6.447381 4.455253 6.089772 5.144230 4.813043 2.439792 5.853599 5.211558 7.011837 6.480563 7.287542 0.000000 4.244970 4.201279 1.113703 2.167228 2.144854 2.866768 2.152780 3.581866 3.140620 2.724752 3.462621 3.049543 3.763745 4.219336 4.761115 4.955312 5.605062 0.000000 4.975400 3.674220 2.187049 1.105036 2.936275 2.191932 3.481096 3.511454 3.937197 2.860426 3.681419 3.722022 2.874709 4.425667 3.741719 4.438342 6.035395 2.428360 0.000000 4.052204 2.467542 2.182792 1.106168 2.815674 2.181332 2.902195 2.772989 3.114235 3.384272 2.805241 4.616523 3.358402 5.558810 4.567445 5.543019 4.806103 3.076727 1.779587 0.000000 2.326192 3.309943 2.169183 3.539786 1.105727 4.707729 2.706784 5.000124 4.050008 2.150053 2.114616 2.611982 3.434331 4.010653 4.585120 4.822356 3.809778 2.411600 3.882667 3.820895 0.000000 6.066915 5.325352 2.757885 2.181050 4.286983 1.108710 3.111957 2.179584 2.909934 4.806209 5.107302 5.352639 5.282549 6.232519 6.174991 6.607141 7.129581 2.639370 2.547269 3.094207 4.851959 0.000000 6.351221 5.008001 3.503589 2.189809 4.812103 1.106508 3.929316 2.189888 3.480537 5.230174 5.221045 6.090732 5.262345 6.858845 6.137593 6.883738 7.158067 3.823206 2.494047 2.549162 5.644686 1.779987 0.000000 3.037238 4.025498 2.245705 3.527550 2.725122 3.958910 1.100062 3.526822 2.128789 4.181242 3.099923 4.777564 5.263833 6.174251 6.556701 6.950113 4.122256 2.688362 4.391191 3.825814 2.447238 4.108942 5.028312 0.000000 6.377620 5.786445 3.947238 3.504719 5.424914 2.194664 3.323475 1.108633 2.159815 6.413020 5.711516 7.203339 6.885011 8.283023 8.010068 8.651102 7.073733 4.288571 4.355047 3.831948 5.897583 2.439560 2.608015 4.211198 0.000000 5.449409 4.471710 3.648363 2.941095 4.828891 2.192434 3.173174 1.110947 2.156870 5.832820 4.697937 6.901239 6.065124 7.982785 7.273401 8.151368 5.911056 4.390237 3.894093 2.735340 5.495437 3.086746 2.445577 4.109705 1.770128 0.000000 4.767029 5.032074 3.532539 3.966760 4.600241 3.531938 2.125429 2.247245 1.099546 5.990156 4.632512 6.783380 6.762078 8.100032 8.082813 8.682406 5.359147 4.079439 5.035328 4.108582 4.717259 3.840718 4.396478 2.439026 2.511166 2.671332 0.000000 4.520230 5.029817 3.427238 4.487871 2.710243 5.621545 4.465870 6.402491 5.750271 2.179261 4.068771 1.097618 3.436113 2.175330 3.912003 3.439766 5.960290 2.906093 4.262723 5.085197 2.363767 5.420101 6.427019 4.394109 7.179846 7.070608 6.548391 0.000000 4.033734 2.352241 3.551361 3.213132 2.814411 4.698077 4.771128 5.545640 5.550982 2.176392 2.748402 3.433598 1.094743 3.921498 2.179833 3.446294 4.786749 4.133026 2.864404 2.828385 3.798774 5.293387 4.954546 5.290726 6.599185 5.540308 6.508616 4.341170 0.000000 6.555683 6.558231 5.409235 5.976564 4.708467 7.131953 6.707555 8.241382 7.895095 3.453304 5.902364 2.176497 3.922661 1.095924 3.437571 2.181011 7.868227 4.845466 5.317810 6.541545 4.689169 6.882816 7.671449 6.810178 9.005137 8.856355 8.805749 2.500414 5.017385 0.000000 6.224863 4.814819 5.490219 5.091809 4.766488 6.434207 6.916617 7.599384 7.754459 3.446043 5.077792 3.910453 2.173605 3.436248 1.096034 2.178472 7.014592 5.669975 4.281817 4.993490 5.550249 6.789774 6.493255 7.421601 8.555102 7.693513 8.779537 5.008007 2.503625 4.346093 0.000000 7.232095 6.486519 6.213845 6.224486 5.476024 7.478308 7.690520 8.746979 8.723275 3.945624 6.292129 3.442211 3.448202 2.182053 2.182608 1.095811 8.302329 5.956388 5.334580 6.516072 5.894527 7.476625 7.708675 8.030346 9.599239 9.123686 9.742043 4.345984 4.351736 2.516459 2.513845 0.000000 2.132496 2.698120 5.233385 5.753185 4.139970 6.948781 5.251388 6.752407 5.965395 4.877378 2.731113 5.956562 5.018180 6.959617 6.169617 7.056119 1.102844 6.143018 6.261312 5.078433 4.309464 7.682735 7.556555 5.031022 7.788407 6.498814 6.286431 6.223634 4.521304 7.853261 6.577589 8.005503 0.000000 2.059661 3.785983 5.386269 6.251054 4.457287 7.253431 4.973655 6.791201 5.681458 5.534230 3.319158 6.409868 6.082131 7.594272 7.314845 7.998207 1.098885 6.202273 6.934655 5.770315 4.235492 7.857196 8.037452 4.417186 7.707865 6.677037 5.735797 6.364276 5.766498 8.359570 7.907642 9.005485 1.816965 0.000000 2.132044 2.706638 4.711424 5.193550 4.120215 6.075768 4.280598 5.533378 4.687784 5.276247 2.730838 6.433186 5.590445 7.623055 6.922701 7.839690 1.102832 5.721077 5.968133 4.507845 4.314121 6.854178 6.720453 4.096045 6.480540 5.205857 4.815089 6.567737 5.013448 8.528610 7.393174 8.871090 1.797063 1.817439 0.000000 C15H18O2 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 0 212.15929999999992 AuxInfo=1/0/N:17,16,8,14,15,9,6,12,13,7,4,10,3,5,11,2,1/E:(4,5)(8,9)/CRV:2.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,15.3,16.1/rA:35OO1CCCCC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s7s8;s5;s1s2s5;s10;s10;s12;s13;s14s15;s1;s3;s4;s4;s5;s6;s6;s7;s8;s8;s9;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6050763 0.3455902 0.2647115 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= 9591 NPrTT= 48616 LenC2= 8839 LenP2D= 29120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.60D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -731.536070828811 -731.517246270373 0.018824558438 -731.717429656214 -0.200183385841 -731.150246689990 0.567182966224 -731.812644291770 -0.662397601780 -731.856825425364 -0.044181133594 -731.858944764518 -0.002119339154 -731.859009003863 -0.000064239345 -731.859025751792 -0.000016747929 -731.859029737118 -0.000003985325 -731.858974783380 0.000054953737 -731.858975218220 -0.000000434840 -731.858975082224 0.000000135997 -731.858975266914 -0.000000184690 -731.858975279025 -0.000000012111 -731.858975279827 -0.000000000802 -731.858975279937 -0.000000000109 -731.858975279949 -0.000000000012 -731.858975280 18 7.280722448472e+02 -4.082137339935e+03 1.433284336161e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748219. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.93D-15 1.00D-09 XBig12= 2.87D+02 6.26D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.93D-15 1.00D-09 XBig12= 8.93D+01 2.71D+00. 105 vectors produced by pass 2 Test12= 8.93D-15 1.00D-09 XBig12= 4.01D-01 6.92D-02. 105 vectors produced by pass 3 Test12= 8.93D-15 1.00D-09 XBig12= 1.04D-04 6.54D-04. 60 vectors produced by pass 4 Test12= 8.93D-15 1.00D-09 XBig12= 9.84D-09 1.31D-05. 5 vectors produced by pass 5 Test12= 8.93D-15 1.00D-09 XBig12= 1.15D-12 9.12D-08. 2 vectors produced by pass 6 Test12= 8.93D-15 1.00D-09 XBig12= 5.30D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 487 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.300 12.592 137.187 0.647 -4.905 143.648 323.465 28.707 207.482 8.832 -11.242 311.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2580.800S 2018-01-18T18:05:52.000+01:00 -18.80674 -18.75985 -10.02635 -9.94834 -9.92359 -9.91700 -9.91237 -9.90502 -9.90409 -9.90354 -9.90273 -9.89730 -9.89547 -9.89226 -9.89214 -9.88730 -9.88058 -1.00635 -0.92827 -0.78103 -0.75681 -0.72021 -0.67120 -0.66961 -0.66325 -0.66118 -0.61535 -0.55051 -0.54332 -0.53935 -0.52908 -0.49641 -0.46603 -0.45284 -0.44480 -0.42826 -0.42103 -0.41685 -0.39928 -0.39480 -0.38615 -0.38121 -0.37424 -0.37009 -0.35812 -0.34850 -0.34128 -0.33562 -0.32947 -0.32680 -0.31150 -0.30584 -0.29762 -0.29674 -0.28125 -0.27219 -0.25918 -0.25583 -0.22447 -0.22290 -0.21730 -0.20672 -0.04967 -0.03552 -0.03405 -0.01222 0.04760 0.09213 0.09250 0.09507 0.10165 0.10626 0.11825 0.12499 0.12833 0.13294 0.13939 0.14126 0.14801 0.15480 0.16122 0.16783 0.17263 0.17456 0.17905 0.18098 0.18912 0.19348 0.19785 0.20324 0.21044 0.22172 0.22649 0.23134 0.24098 0.24620 0.25222 0.26083 0.27245 0.27900 0.28378 0.28533 0.29320 0.29839 0.30357 0.31555 0.32277 0.32562 0.32755 0.33138 0.33778 0.35594 0.36617 0.36768 0.36992 0.38004 0.38960 0.39394 0.40166 0.40994 0.41280 0.41948 0.42044 0.44047 0.44176 0.45307 0.46323 0.47906 0.48024 0.48680 0.49992 0.51334 0.51893 0.53337 0.55091 0.56855 0.57354 0.58849 0.60599 0.61630 0.62628 0.63456 0.65452 0.65951 0.67701 0.69059 0.71003 0.71924 0.74461 0.78471 0.80164 0.81959 0.83545 0.84759 0.86163 0.87892 0.91238 0.91717 0.92295 0.93890 0.95252 0.98154 0.99497 1.01253 1.03894 1.04897 1.05476 1.06003 1.07848 1.08767 1.09306 1.10660 1.11869 1.12157 1.15450 1.16191 1.19487 1.20177 1.21829 1.27894 1.29894 1.34322 1.37115 1.40993 1.44739 1.48555 1.54535 1.70339 1.76894 22.31632 22.43315 22.47889 22.50687 22.55884 22.56315 22.57036 22.62681 22.64841 22.67693 22.68477 22.69530 22.71057 22.74243 22.78510 41.50710 41.57008 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.270254 -0.249131 -0.077924 -0.452527 -0.365658 -0.433449 -0.220043 -0.438486 -0.208509 0.439966 0.214219 -0.436509 -0.370985 -0.231532 -0.247274 -0.242356 -0.509197 0.226981 0.224831 0.242994 0.248880 0.201640 0.207551 0.217108 0.210172 0.215323 0.200470 0.230700 0.277924 0.224334 0.225169 0.227525 0.242622 0.232487 0.242939 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 O O C C C C C C C C C C C C C C C -0.270254 -0.249131 0.149057 0.015298 -0.116778 -0.024258 -0.002935 -0.012991 -0.008040 0.439966 0.214219 -0.205808 -0.093061 -0.007198 -0.022105 -0.014831 0.208851 0.00000 2.36068295e-01 8.69141512e-02 -3.95568697e-01 2.00300024e+02 1.25922488e+01 1.37187145e+02 6.46938349e-01 -4.90499810e+00 1.43647629e+02 -10.3396 -6.6248 -0.0007 -0.0004 -0.0001 8.1928 33.3294 38.1210 46.5652 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3244 38.0047 46.5243 58.2354 84.8512 92.2548 122.5545 144.0985 194.8154 219.4165 250.3287 254.2571 263.1068 289.9666 335.9714 343.0305 405.0782 447.9943 458.4116 518.0361 543.2925 606.5267 616.4582 660.3056 699.6174 707.8741 720.9383 730.6104 772.7461 794.4277 832.9912 849.4079 858.8549 864.9262 900.9688 926.3883 937.0732 946.2654 967.5248 976.1272 982.4184 990.4611 1000.2647 1029.4871 1036.6646 1061.6218 1080.5451 1086.1845 1089.1739 1111.3836 1114.4699 1135.2493 1147.8349 1172.0043 1179.0434 1193.2986 1200.3981 1227.0389 1236.5688 1246.1972 1271.6855 1309.8466 1324.4905 1334.8904 1340.4881 1347.3984 1360.2851 1385.8879 1388.3970 1420.3594 1442.5971 1451.7216 1455.7295 1463.3646 1468.3540 1479.4523 1482.1656 1590.7769 1611.8056 1635.6662 1669.7105 2927.8112 2956.2320 2976.1457 2998.3911 3005.4390 3007.3758 3022.1987 3041.7767 3062.3862 3081.8476 3107.9103 3112.7089 3115.6015 3125.5973 3139.0080 3148.9912 3154.0244 3164.7380 4.0517 3.9431 3.2498 4.0712 2.1694 1.4112 4.1582 3.5217 3.8647 4.0167 3.7834 3.0707 2.5396 4.3842 3.4354 4.5947 2.8694 2.3306 4.0973 3.8595 3.1231 5.3172 6.1773 2.0317 5.4698 2.0028 1.6016 2.7846 2.2296 2.5913 5.1644 2.4901 1.2713 2.5824 2.2013 1.5598 2.3807 2.5354 3.2241 1.2820 1.3653 6.2436 1.3169 2.1931 3.5316 1.8719 1.7381 1.8145 2.0170 1.4425 2.2294 1.1715 1.4492 1.0585 1.2471 1.1175 2.6436 1.1764 1.2988 1.2939 1.2584 1.5293 1.2828 1.4615 1.5601 1.4655 1.6831 4.1796 1.5503 1.2075 2.1201 1.0503 1.0884 1.0507 1.0905 1.0867 2.2535 6.0230 5.9777 8.4675 6.8913 1.0820 1.0624 1.0651 1.0609 1.0295 1.0934 1.0837 1.0995 1.1032 1.0837 1.1045 1.0872 1.0985 1.0866 1.0926 1.1049 1.0954 1.1004 0.0027 0.0034 0.0041 0.0081 0.0092 0.0071 0.0368 0.0431 0.0864 0.1139 0.1397 0.1170 0.1036 0.2172 0.2285 0.3185 0.2774 0.2756 0.5073 0.6102 0.5431 1.1525 1.3831 0.5219 1.5774 0.5913 0.4905 0.8758 0.7844 0.9636 2.1113 1.0585 0.5525 1.1382 1.0528 0.7887 1.2317 1.3376 1.7782 0.7197 0.7764 3.6088 0.7763 1.3695 2.2361 1.2430 1.1957 1.2613 1.4098 1.0498 1.6315 0.8896 1.1250 0.8566 1.0214 0.9375 2.2444 1.0436 1.1702 1.1839 1.1990 1.5459 1.3259 1.5344 1.6516 1.5675 1.8349 4.7298 1.7608 1.4353 2.5996 1.3041 1.3590 1.3257 1.3853 1.4013 2.9168 8.9801 9.1497 13.3473 11.3196 5.4647 5.4702 5.5584 5.6198 5.4790 5.8263 5.8318 5.9935 6.0956 6.0641 6.2855 6.2065 6.2822 6.2545 6.3430 6.4554 6.4202 6.4936 1.2220 0.8511 0.0586 0.5262 0.2340 0.6438 0.6772 1.4023 2.8340 5.3698 5.5082 0.2679 5.0324 0.8100 5.9238 5.7587 0.0444 3.1392 0.3115 16.6342 2.6789 3.7780 1.3343 35.8009 8.3347 48.0675 12.8693 28.3046 7.1010 17.3576 1.4266 9.1984 1.0587 9.4483 6.5673 2.7068 10.7148 4.2050 7.0881 1.1189 0.4073 0.7495 0.4468 12.5534 5.7761 4.2605 37.3017 21.1215 33.8172 50.4546 184.5656 4.8179 13.0899 0.1860 8.7063 0.9375 2.5007 1.5346 8.1629 9.1913 2.3598 11.4542 16.1874 0.8812 3.9720 4.0481 23.1635 2.7602 0.8581 21.8696 9.5359 13.4616 12.1909 11.3085 9.1173 5.7536 28.4946 2.3534 11.6036 111.2333 3.9573 21.5669 40.2650 30.0183 17.6283 36.9821 49.8610 9.8511 51.5531 31.5930 6.4804 23.8303 8.0275 52.8742 1.4539 29.0308 16.5875 18.0019 23.1386 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.15 -0.03 0.03 -0.10 0.05 0.04 -0.04 0.06 -0.02 -0.03 0.04 -0.03 -0.04 0.06 0.02 -0.04 0.04 -0.05 -0.04 0.06 -0.02 -0.04 0.03 -0.05 -0.04 0.05 -0.03 -0.03 0.02 0.02 -0.02 0.03 0.03 0.03 -0.15 0.02 -0.08 0.12 0.00 0.06 -0.22 0.01 -0.06 0.05 -0.01 0.01 -0.11 0.00 0.25 -0.09 0.03 -0.04 0.07 -0.02 -0.04 0.05 -0.03 -0.03 0.03 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