Gaussian 09 GINC-KIMIK2080 CBGUSER 000052805 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 241.14770959999987 1 1 AuxInfo=1/0/N:11,8,9,10,16,14,17,7,13,6,12,15,18,1,2,3,5,4/E:(2,3,4)(14,15,16)/CRV:5.3,6.3,7.3,9.3,11.3,12.3,18.4/rA:38FFFN4NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s4;s6;s7;s12;s12;s13;s14;s15s16;s1s2s3s15;s6;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9229.inp" -scrdir="/scratch/" chk=000052805.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000052805 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 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 5 8 9 10 6 20 7 11 19 12 21 22 23 24 25 26 27 28 29 30 31 32 33 34 13 14 15 35 16 36 17 18 17 37 38 1.3659 1.3658 1.365 1.4452 1.523 1.5131 1.5131 1.4596 1.0205 1.5397 1.5288 1.0944 1.51 1.0987 1.099 1.0959 1.0938 1.096 1.0942 1.0945 1.0948 1.0883 1.0916 1.1 1.0887 1.0931 1.1017 1.3859 1.3858 1.3949 1.0868 1.3947 1.0863 1.395 1.4916 1.3948 1.0862 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 5 5 8 8 9 4 4 6 5 5 5 7 7 11 6 6 6 12 12 21 4 4 4 23 23 24 4 4 4 26 26 27 4 4 4 29 29 30 6 6 6 32 32 33 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 8 9 10 9 10 10 6 20 20 7 11 19 11 19 19 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 14 14 15 35 35 16 36 36 17 18 18 17 37 37 16 38 38 2 3 15 3 15 15 104.4972 109.8947 109.6528 110.1259 109.6442 112.7059 115.4753 109.0393 110.0821 109.5189 108.3411 113.037 112.5211 105.3796 108.0929 113.5999 109.861 110.9205 107.6309 109.9043 104.4764 109.6147 111.5164 107.1935 112.1039 108.9145 107.3197 108.6376 108.3613 108.7501 110.2353 110.248 110.5505 112.9701 111.6069 105.0132 119.6457 101.7825 103.6899 115.0517 115.1574 106.9849 115.3063 100.02 101.6278 119.3492 119.3326 121.3182 119.3348 120.7479 119.9171 119.3461 121.2155 119.4381 119.9958 120.0199 119.9843 119.9997 119.9949 120.0054 120.0054 121.0807 118.9139 105.1157 105.5556 113.6199 105.5696 113.5918 112.6151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 10 10 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 4 4 4 20 20 20 5 5 5 11 11 11 19 19 19 5 5 5 7 7 7 19 19 19 6 6 21 21 22 22 7 7 14 14 7 7 13 13 12 12 35 35 12 12 36 36 13 13 18 18 13 13 13 17 17 17 14 14 37 37 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 6 20 6 20 6 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 7 11 19 7 11 19 12 21 22 12 21 22 12 21 22 32 33 34 32 33 34 32 33 34 13 14 13 14 13 14 15 35 15 35 16 36 16 36 17 18 17 18 17 37 17 37 16 38 16 38 1 2 3 1 2 3 15 38 15 38 -57.1885 178.2857 -175.3221 60.1521 60.2665 -64.2593 -48.6023 76.1401 -166.6687 69.3733 -165.8843 -48.6932 -166.0633 -41.3209 75.8703 176.1388 -64.0899 56.1259 61.5469 -178.6818 -58.466 -61.2361 58.5352 178.7511 -93.4763 44.7441 156.4458 20.7111 158.9314 -89.3668 143.7632 -78.0165 33.6853 173.864 -63.0673 56.7017 -62.1543 60.9145 -179.3165 -78.3231 161.0632 46.0621 161.1189 40.5052 -74.4959 43.555 -77.0587 167.9402 96.018 -41.7828 -153.8866 -142.7489 79.4503 -32.6535 -26.8035 -164.6043 83.2919 90.0033 -90.0454 -148.1351 31.8162 -34.9289 145.0224 179.9545 0.1122 0.0042 -179.8381 -179.9553 0.2084 -0.005 -179.8413 -0.0085 -179.9639 179.8352 -0.1202 0.0101 -179.9563 179.8493 -0.1171 0.0137 -179.9956 179.9691 -0.0401 179.9455 -59.952 59.9956 -0.0099 120.0926 -119.9598 -0.0144 179.9946 179.9519 -0.0391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9835 LenP2D= 31733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.92D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00198 0.00253 0.00260 0.00274 0.00421 0.00672 0.00838 0.01260 0.01654 0.01799 0.02142 0.02162 0.02169 0.02184 0.02225 0.02251 0.02465 0.02963 0.04163 0.04561 0.04748 0.04925 0.05055 0.05348 0.05537 0.05585 0.05653 0.05799 0.05811 0.05851 0.05898 0.05960 0.06059 0.07293 0.09337 0.10006 0.11227 0.12283 0.12967 0.14902 0.15153 0.15590 0.15780 0.15943 0.15964 0.15997 0.15999 0.16000 0.16001 0.16005 0.16016 0.16032 0.16079 0.16105 0.16325 0.16377 0.16527 0.17295 0.19845 0.22009 0.23257 0.23564 0.24616 0.24690 0.25005 0.25090 0.26536 0.27424 0.28818 0.29921 0.30844 0.31488 0.31638 0.32491 0.33409 0.33637 0.33719 0.33849 0.33967 0.34117 0.34163 0.34258 0.34306 0.34349 0.34359 0.34556 0.34719 0.34989 0.35120 0.35187 0.35228 0.35252 0.35773 0.36405 0.38066 0.39108 0.42391 0.42816 0.44224 0.44671 0.46353 0.46458 0.47219 0.48056 0.49274 0.51781 0.55465 RFO step: Lambda=-5.38954569D-08. 1 2 0.00067950 0.00000023 0.00000017 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.64305 2.74565 2.66583 2.84025 2.88907 2.89488 2.89995 2.85891 1.95635 2.95962 2.92077 2.09048 2.86813 2.08918 2.09032 2.07461 2.07613 2.08019 2.07941 2.08193 2.07722 2.07768 2.08001 2.08116 2.08697 2.09092 2.08562 2.67043 2.68385 2.67214 2.06748 2.67131 2.07271 2.66953 2.83512 2.66979 2.06796 2.06734 1.90696 1.83763 1.99224 1.88451 1.92021 1.91802 2.07167 1.84982 1.93956 1.88161 1.95497 1.89383 1.93838 1.87894 1.91390 1.97051 1.86985 1.88614 1.93024 1.93665 1.86608 1.88899 1.91696 1.88280 1.92376 1.93501 1.91566 1.89683 1.90414 1.88559 1.91500 1.93046 1.93109 1.90223 1.89922 1.90434 1.92484 1.91330 1.91963 1.96537 1.93433 1.92567 1.89034 1.87628 1.86824 2.09591 2.11777 2.06818 2.10215 2.08844 2.09241 2.10967 2.08920 2.08420 2.11060 2.05093 2.11879 2.10077 2.09427 2.08813 2.07339 2.10109 2.10867 1.85050 1.88113 1.99451 1.82683 1.91602 1.98290 -1.14884 2.93952 3.11417 0.91935 1.00919 -1.18564 -0.93765 1.16335 -3.03240 1.05233 -3.12986 -1.04243 -3.13766 -1.03666 1.05077 3.10167 -1.09400 1.00632 1.06613 -3.12954 -1.02922 -1.02845 1.05906 -3.12380 -1.05711 1.04263 3.13730 1.09376 -3.08969 -0.99501 -3.11667 -1.01693 1.07774 2.37052 -1.77502 0.34026 -1.76171 0.37594 2.49123 -1.11161 3.04237 1.03714 3.02376 0.89456 -1.11067 0.92835 -1.20085 3.07711 1.05513 -1.06544 -3.13164 -3.12304 1.03957 -1.02663 -1.04854 3.11408 1.04788 1.42490 -1.66034 -2.76342 0.43453 -0.69554 2.50241 -3.03256 0.08845 0.05427 -3.10791 3.07137 -0.08685 -0.01474 3.11023 -0.05140 3.01006 3.11082 -0.11091 -0.02875 3.11707 3.12942 -0.00795 0.00738 -3.12626 -3.05094 0.09861 3.04493 -1.16219 0.87640 -0.17720 1.89887 -2.34573 0.03227 -3.11731 -3.11353 0.02007 -0.00001 -0.00001 -0.00003 0.00000 0.00007 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 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-0.00045 -0.00110 -0.00085 -0.00105 -0.00121 -0.00096 -0.00116 -0.00116 -0.00091 -0.00111 0.00025 0.00048 0.00037 0.00059 0.00028 0.00051 0.00029 -0.00003 0.00007 -0.00025 -0.00015 -0.00013 0.00008 0.00010 -0.00017 -0.00030 0.00014 0.00002 -0.00012 0.00000 -0.00014 -0.00001 0.00013 0.00011 0.00026 0.00024 0.00021 0.00016 0.00012 0.00008 0.00004 -0.00001 0.00002 0.00003 -0.00011 -0.00009 2.64298 2.74564 2.66576 2.84020 2.88943 2.89472 2.89990 2.85884 1.95630 2.95953 2.92083 2.09049 2.86815 2.08918 2.09035 2.07462 2.07610 2.08018 2.07942 2.08195 2.07724 2.07766 2.08002 2.08114 2.08697 2.09089 2.08560 2.67045 2.68382 2.67209 2.06749 2.67133 2.07271 2.66954 2.83521 2.66978 2.06797 2.06734 1.90690 1.83768 1.99222 1.88444 1.92024 1.91808 2.07198 1.84985 1.93972 1.88140 1.95519 1.89382 1.93838 1.87902 1.91380 1.97047 1.86996 1.88613 1.93025 1.93667 1.86600 1.88883 1.91688 1.88267 1.92387 1.93511 1.91582 1.89691 1.90422 1.88581 1.91486 1.93046 1.93087 1.90228 1.89917 1.90442 1.92471 1.91334 1.91965 1.96528 1.93429 1.92561 1.89021 1.87640 1.86846 2.09585 2.11781 2.06818 2.10217 2.08841 2.09241 2.10965 2.08921 2.08420 2.11057 2.05094 2.11880 2.10077 2.09428 2.08812 2.07340 2.10111 2.10865 1.85046 1.88111 1.99458 1.82679 1.91597 1.98297 -1.14903 2.93885 3.11407 0.91876 1.00900 -1.18632 -0.93764 1.16334 -3.03235 1.05232 -3.12988 -1.04238 -3.13762 -1.03663 1.05086 3.10076 -1.09497 1.00524 1.06529 -3.13045 -1.03023 -1.02932 1.05813 -3.12484 -1.05728 1.04230 3.13700 1.09353 -3.09008 -0.99537 -3.11692 -1.01735 1.07735 2.37143 -1.77411 0.34119 -1.76034 0.37731 2.49261 -1.11197 3.04195 1.03677 3.02326 0.89400 -1.11118 0.92791 -1.20134 3.07666 1.05404 -1.06628 -3.13269 -3.12425 1.03861 -1.02779 -1.04970 3.11317 1.04676 1.42515 -1.65986 -2.76305 0.43512 -0.69526 2.50292 -3.03227 0.08842 0.05434 -3.10815 3.07122 -0.08698 -0.01467 3.11033 -0.05157 3.00976 3.11097 -0.11089 -0.02887 3.11708 3.12928 -0.00796 0.00750 -3.12615 -3.05068 0.09885 3.04514 -1.16202 0.87652 -0.17712 1.89890 -2.34573 0.03229 -3.11728 -3.11364 0.01998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000010 0.003383 0.000679 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.290172e-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 R37 R38 1 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 5 8 9 10 6 20 7 11 19 12 21 22 23 24 25 26 27 28 29 30 31 32 33 34 13 14 15 35 16 36 17 18 17 37 38 1.3986 1.4529 1.4107 1.503 1.5288 1.5319 1.5346 1.5129 1.0353 1.5662 1.5456 1.1062 1.5177 1.1055 1.1062 1.0978 1.0986 1.1008 1.1004 1.1017 1.0992 1.0995 1.1007 1.1013 1.1044 1.1065 1.1037 1.4131 1.4202 1.414 1.0941 1.4136 1.0968 1.4127 1.5003 1.4128 1.0943 1.094 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 5 5 8 8 9 4 4 6 5 5 5 7 7 11 6 6 6 12 12 21 4 4 4 23 23 24 4 4 4 26 26 27 4 4 4 29 29 30 6 6 6 32 32 33 7 7 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 8 9 10 9 10 10 6 20 20 7 11 19 11 19 19 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 14 14 15 35 35 16 36 36 17 18 18 17 37 37 16 38 38 2 3 15 3 15 15 109.2606 105.2886 114.1468 107.9746 110.0198 109.8942 118.6981 105.9866 111.1285 107.8082 112.0113 108.5087 111.0609 107.6552 109.6585 112.9018 107.1343 108.0678 110.5948 110.9617 106.9184 108.2309 109.8339 107.8768 110.2235 110.8682 109.7593 108.6803 109.0991 108.0366 109.7212 110.6073 110.6434 108.9897 108.8174 109.1105 110.2852 109.624 109.987 112.6072 110.829 110.333 108.3086 107.5032 107.0423 120.0866 121.3391 118.4978 120.4441 119.6589 119.8865 120.8751 119.7023 119.4158 120.9285 117.5097 121.3978 120.3654 119.993 119.6412 118.7965 120.3838 120.8182 106.0258 107.7807 114.277 104.6696 109.7799 113.6118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 8 8 9 9 10 10 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 4 4 4 20 20 20 5 5 5 11 11 11 19 19 19 5 5 5 7 7 7 19 19 19 6 6 21 21 22 22 7 7 14 14 7 7 13 13 12 12 35 35 12 12 36 36 13 13 18 18 13 13 13 17 17 17 14 14 37 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 6 20 6 20 6 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 7 11 19 7 11 19 12 21 22 12 21 22 12 21 22 32 33 34 32 33 34 32 33 34 13 14 13 14 13 14 15 35 15 35 16 36 16 36 17 18 17 18 17 37 17 37 16 38 16 38 1 2 3 1 2 3 15 38 15 -65.8239 168.4218 178.4289 52.6746 57.8223 -67.932 -53.7233 66.6551 -173.7438 60.2938 -179.3278 -59.7267 -179.7749 -59.3965 60.2046 177.7126 -62.6816 57.6579 61.0845 -179.3097 -58.9702 -58.9259 60.6799 -178.9806 -60.5678 59.7382 179.754 62.6681 -177.0259 -57.0101 -178.572 -58.266 61.7499 135.8205 -101.7014 19.4957 -100.9383 21.5397 142.7368 -63.6907 174.3151 59.424 173.2487 51.2544 -63.6367 53.1906 -68.8036 176.3053 60.4547 -61.045 -179.4296 -178.9372 59.563 -58.8216 -60.0768 178.4235 60.0389 81.6408 -95.1303 -158.3324 24.8965 -39.8514 143.3775 -173.7527 5.068 3.1094 -178.0699 175.9763 -4.9759 -0.8447 178.203 -2.9449 172.4635 178.2371 -6.3545 -1.647 178.5951 179.3025 -0.4554 0.4227 -179.1215 -174.8058 5.65 174.4617 -66.5884 50.2142 -10.1528 108.7971 -134.4003 1.8489 -178.609 -178.3923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.14770959999987 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4.489872 6.354358 6.581815 6.072446 2.464917 2.820088 1.413597 2.431934 0.000000 2.820688 3.439072 3.626698 5.414104 5.117156 5.127411 4.371936 4.396816 5.956583 6.703250 6.621915 2.856813 2.459354 2.452217 1.412652 1.412791 0.000000 1.398639 1.452936 1.410699 5.096212 4.882608 5.564524 5.019518 4.467128 4.955021 6.603206 7.015317 3.799827 2.492014 4.303598 1.500283 3.820371 2.540616 0.000000 6.848890 5.532031 6.381160 2.630089 2.138947 1.106234 2.174289 2.717059 4.094185 2.979458 2.182439 2.740698 3.635213 3.224671 4.627594 4.341472 4.938901 5.729661 0.000000 6.844098 4.981127 5.611122 2.046417 1.035253 2.118878 3.048888 3.338099 2.489121 2.782199 2.547432 3.815406 3.814123 5.049373 5.005646 6.018188 6.003978 5.493255 2.941164 0.000000 7.044322 6.272128 6.217294 4.634262 3.429763 2.166868 1.105547 4.769699 5.789883 5.278726 2.697851 2.169390 3.428782 2.694931 4.612424 4.098130 4.893580 5.910315 2.526502 3.935328 0.000000 6.406871 5.404112 5.097180 4.150462 2.695462 2.179682 1.106150 4.610444 4.911139 5.080546 2.813127 2.174473 2.738076 3.403449 4.130949 4.596796 4.900862 5.113377 3.077066 2.920846 1.776951 0.000000 4.333182 2.690896 4.333415 2.143065 2.637694 3.372544 3.797930 1.097838 2.683986 3.452803 4.810215 3.122894 2.715836 3.671978 2.907006 3.852688 3.503243 3.370899 3.153967 3.523324 4.698659 4.351754 0.000000 5.876764 4.475770 5.967726 2.164279 2.768850 2.844854 3.677720 1.098640 3.440982 2.742239 4.089535 3.389021 3.718865 3.597981 4.147588 4.084096 4.330600 4.985763 2.094903 3.724982 4.274608 4.528876 1.801704 0.000000 5.745009 4.003103 5.967741 2.140624 3.412845 4.144574 5.062373 1.100791 2.674847 2.719823 5.295107 4.677375 4.498895 5.050606 4.658427 5.237231 5.040274 4.976496 3.666489 4.148362 5.844859 5.697170 1.810515 1.799016 0.000000 6.386842 4.163745 5.942074 2.153455 3.377886 4.707561 5.726721 2.699405 1.100378 2.721680 5.535517 5.670675 5.156538 6.529211 5.557012 6.883131 6.433525 5.426695 4.760863 3.521197 6.690937 5.943906 3.041718 3.703173 2.427350 0.000000 6.916179 4.692014 5.879679 2.159851 2.653021 4.083668 5.084477 3.437372 1.101710 2.743179 4.597320 5.410747 4.965114 6.544303 5.744920 7.178657 6.825159 5.718500 4.528614 2.273753 6.055015 5.019953 3.687990 4.288652 3.685785 1.800767 0.000000 5.120981 2.883790 4.274857 2.144240 2.592184 4.046286 4.646122 2.671083 1.099217 3.453126 5.084481 4.464259 3.687106 5.517305 4.172339 5.876821 5.289053 3.974541 4.374575 2.768093 5.718050 4.674328 2.408387 3.684589 2.997952 1.808464 1.809955 0.000000 8.050957 6.272398 7.645135 2.159121 2.801161 2.827803 4.343694 2.758376 3.460583 1.099458 3.082094 4.900288 5.381879 5.439952 6.226448 6.313076 6.663537 6.963783 2.397375 3.189598 4.796841 4.961849 3.747284 2.533398 3.105850 3.731094 3.736571 4.279149 0.000000 8.378241 6.321432 7.617759 2.157812 2.792593 3.461062 4.953415 3.458411 2.719225 1.100696 3.447593 5.642065 5.807727 6.517263 6.743602 7.394628 7.492956 7.191006 3.579732 2.604797 5.599431 5.210902 4.276927 3.757824 3.705062 3.040465 2.488783 3.724056 1.805397 0.000000 7.927283 5.932293 7.651855 2.162045 3.481118 4.155025 5.579762 2.714360 2.752815 1.101301 4.608155 5.857307 5.945488 6.460255 6.556666 7.066455 7.103032 6.943085 3.838322 3.747991 6.245846 6.081075 3.718631 3.045706 2.459360 2.502384 3.115043 3.740795 1.798606 1.803627 0.000000 8.880415 7.224359 7.943970 3.414210 2.834350 2.218301 3.545559 4.418731 4.548450 2.949641 1.104376 4.771427 5.496117 5.560973 6.721812 6.796485 7.307088 7.608149 2.559564 2.728881 3.730448 3.829913 5.046592 4.156188 5.154326 5.261529 4.374835 5.168210 2.474457 2.713730 3.981574 0.000000 8.507177 7.011848 7.217265 4.016519 2.812934 2.197580 2.816644 5.050986 4.891351 4.158250 1.106469 4.263016 4.915158 5.295778 6.293486 6.604657 7.038560 7.160955 3.106478 2.470068 3.023055 2.613081 5.332756 4.921178 5.974025 5.842392 4.607914 5.200184 3.936569 3.855194 5.257616 1.792104 0.000000 8.860373 7.577376 7.941807 4.451816 3.488807 2.189162 2.801901 5.093094 5.707851 4.369814 1.103664 4.180321 5.236111 4.774929 6.500165 6.148173 6.903451 7.626913 2.524911 3.620058 2.474790 3.176284 5.504206 4.586039 6.006109 6.524353 5.683698 6.075319 3.711662 4.377402 5.399709 1.780697 1.777116 0.000000 4.055345 2.958360 2.674910 3.703940 2.799044 3.368099 2.741248 3.761861 3.889549 5.149040 4.623713 2.173477 1.094064 3.429559 2.176741 3.913903 3.446243 2.682439 3.935072 3.251560 3.760843 2.553393 2.982033 4.147773 4.686253 4.799736 4.325026 3.144216 5.413978 5.493240 5.855983 5.340820 4.586708 5.276948 0.000000 6.148168 5.960431 6.137151 5.308013 4.618345 3.614440 2.776122 4.679247 6.518681 6.067309 4.663164 2.182613 3.431323 1.096831 3.904979 2.173547 3.440641 5.400083 3.232432 5.483229 2.475025 3.714282 4.447190 3.951895 5.598314 7.184011 7.146902 6.316902 5.513677 6.762138 6.756061 5.455913 5.285455 4.425874 4.340038 0.000000 4.882417 5.480622 5.730730 6.359163 6.035278 5.515816 4.737535 5.251390 7.292767 7.336629 6.840006 3.453587 3.914093 2.177703 3.425143 1.094319 2.173191 4.708535 5.041544 7.000382 4.793402 5.535555 4.710506 4.718050 5.896777 7.746368 8.151738 6.864432 6.970950 8.205658 7.758240 7.535633 7.447514 6.791939 5.007720 2.499366 0.000000 2.475945 3.691868 3.919212 6.228617 6.081242 6.173791 5.465372 5.092954 6.652250 7.512739 7.683361 3.950747 3.449929 3.447603 2.180760 2.185506 1.093988 2.770286 5.928390 6.965807 5.971371 5.976863 4.181738 5.079051 5.565247 7.007435 7.576330 5.938398 7.512978 8.346136 7.799249 8.329976 8.114284 7.970423 4.347684 4.348015 2.514570 0.000000 0.5669982 0.2799914 0.2258677 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= 217 217 217 217 217 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10083 LenP2D= 32662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.92D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -914.631044456093 -914.701606782836 -0.070562326743 -914.973619282009 -0.272012499174 -914.987789186004 -0.014169903995 -914.994461187291 -0.006672001287 -914.995676966240 -0.001215778948 -914.995717167887 -0.000040201648 -914.995719797088 -0.000002629201 -914.995530163449 0.000189633639 -914.995530772223 -0.000000608774 -914.995530738024 0.000000034199 -914.995530810719 -0.000000072695 -914.995530812475 -0.000000001755 -914.995530812854 -0.000000000379 -914.995530812892 -0.000000000038 -914.995530812925 -0.000000000033 -914.995530813 16 9.119961539138e+02 -4.977108465508e+03 1.724177672358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.74639870e+00 -2.07589281e-01 7.20174020e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032360730 0.006053033 0.023297811 -0.030031846 -0.036020731 0.012318638 0.006862800 -0.001287338 -0.045422796 0.000973453 0.023045063 0.013243278 0.042384959 -0.014785402 -0.003910966 -0.012843183 0.015565191 -0.006582902 0.006258263 0.000871440 -0.007592871 -0.008788765 -0.015217761 0.015996798 0.001628450 0.000048395 -0.001369935 -0.040533563 -0.052008321 0.019078115 0.009404298 0.058604562 -0.013386318 -0.025561155 -0.003428072 -0.016903911 0.005677163 -0.013015844 -0.004007444 0.004299633 0.011434275 0.011558550 0.005258839 -0.003197441 0.003858860 0.002673907 0.008158016 0.007420128 0.011506788 0.001937831 0.008483551 -0.002975645 0.020722789 0.005478174 0.003446783 -0.004589596 0.004982395 -0.000155673 -0.005277795 -0.009628038 -0.006492239 0.003056792 0.002334040 -0.001706467 -0.004364079 -0.005478583 0.002301224 0.001103877 -0.003223233 0.001497763 0.001979083 -0.002221971 -0.002382934 -0.002748479 0.003292365 -0.003207260 -0.001749981 0.001511821 -0.000543254 -0.002706348 -0.004234800 0.003331603 0.000561382 -0.000667826 0.004000084 0.006136918 -0.008295713 0.001930145 0.008087044 0.001077954 -0.004551465 -0.007288862 0.001696640 -0.006971331 -0.004982359 -0.000106693 -0.004326452 -0.004759902 0.000322554 0.003833758 0.006550378 -0.002415510 -0.002117449 -0.003224476 -0.003997187 -0.004104598 0.005765077 -0.000687134 0.002805925 0.003660230 0.003255071 0.004856713 -0.002688588 0.000927085 0.058604562 0.013781963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -915.053947554787 -915.053961476745 -0.000013921959 -915.053961299268 0.000000177477 -915.053961595140 -0.000000295872 -915.053961601117 -0.000000005977 -915.053961605426 -0.000000004308 -915.053961605589 -0.000000000163 -915.053961605593 -0.000000000005 -915.053961606 8 9.106229960963e+02 -5.030686503877e+03 1.751698063873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 36 H 1S 2S 37 H 1S 2S 38 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13103 0.86121 1.03296 0.90856 1.20281 1.40170 1.30626 0.37582 0.48123 0.43758 1.13104 0.86127 1.02767 0.91817 1.24425 1.27512 1.38386 0.43273 0.42821 0.50080 1.13104 0.86122 1.03170 0.91516 1.38781 1.40129 1.11801 0.48954 0.48011 0.33297 1.15957 0.83073 0.84189 0.77108 0.99934 0.98197 0.96377 0.18869 0.19148 0.18441 1.15963 0.83061 0.85709 0.80808 1.22253 0.90831 0.81869 0.45871 0.10034 0.07587 1.17445 0.81408 0.73729 0.56354 0.89667 0.72755 0.93622 0.04438 0.00214 0.20719 1.17426 0.81410 0.72157 0.71029 0.84383 0.92271 0.91094 0.05286 0.23342 0.18177 1.17430 0.81415 0.74018 0.71430 0.89879 0.97624 0.79452 0.15168 0.17948 0.09041 1.17432 0.81415 0.74122 0.71303 0.99738 0.71385 0.95423 0.20951 0.04342 0.18659 1.17431 0.81422 0.74016 0.70091 0.72373 0.98154 0.96372 0.04438 0.20066 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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 F F F N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.139150 -0.203120 -0.148847 -0.112940 -0.239864 -0.103516 -0.565736 -0.534069 -0.547677 -0.550300 -0.705416 0.522720 -0.474417 -0.426615 0.278417 -0.196579 -0.375737 0.259227 0.233826 0.299244 0.235659 0.237562 0.313791 0.256661 0.258164 0.263914 0.254463 0.309798 0.272840 0.264613 0.268195 0.232989 0.233495 0.258873 0.277523 0.253932 0.255598 0.282478 1.00000 -5.68816804e+00 1.13070829e-01 6.93220015e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -14.4579 0.2874 1.7620 14.5677 -58.3067 -88.4599 -93.3112 15.7655 4.0780 -0.3416 21.7192 -8.4340 -13.2852 15.7655 4.0780 -0.3416 -50.2411 21.9751 -14.4293 -13.9299 -19.1876 12.5243 20.5138 5.7130 0.6660 18.5960 -3146.9975 -1632.5672 -688.1447 280.8402 -174.2238 182.5887 90.2230 -157.8092 70.3703 -815.4808 -652.3679 -384.2503 12.4181 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-0.000001877 -0.000001751 -0.000011320 0.000004888 -0.000010517 -0.000012443 -0.000007095 -0.000013094 -0.000015139 0.000004264 -0.000011953 -0.000009171 0.000003840 -0.000014347 -0.000005494 -0.000001864 -0.000015854 -0.000025138 -0.000011152 -0.000000664 -0.000007857 -0.000001899 0.000009817 -0.000004955 -0.000000447 -0.000002658 -0.000005343 -0.000001802 -0.000018702 0.000005265 -0.000009200 -0.000011277 0.000015779 0.000002136 -0.000007072 0.000024114 -0.000005691 0.000004071 -0.000006032 -0.000000598 0.000002043 0.000005618 0.000001412 -0.000001271 0.000002215 0.000004125 0.000002224 -0.000006994 241.14770959999987 AuxInfo=1/0/N:11,8,9,10,16,14,17,7,13,6,12,15,18,1,2,3,5,4/E:(2,3,4)(14,15,16)/CRV:5.3,6.3,7.3,9.3,11.3,12.3,18.4/rA:38FFFN4NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s4;s6;s7;s12;s12;s13;s14;s15s16;s1s2s3s15;s6;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000052805 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H20F3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.14770959999987 1 1 AuxInfo=1/0/N:11,8,9,10,16,14,17,7,13,6,12,15,18,1,2,3,5,4/E:(2,3,4)(14,15,16)/CRV:5.3,6.3,7.3,9.3,11.3,12.3,18.4/rA:38FFFN4NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s4;s6;s7;s12;s12;s13;s14;s15s16;s1s2s3s15;s6;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2926.inp" -scrdir="/scratch/" chk=000052805-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 000052805 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 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000237 0.000061 0.044682 0.014044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.788622e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1453.3114130144 220 512 220 69 69 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.14770959999987 AuxInfo=1/0/N:11,8,9,10,16,14,17,7,13,6,12,15,18,1,2,3,5,4/E:(2,3,4)(14,15,16)/CRV:5.3,6.3,7.3,9.3,11.3,12.3,18.4/rA:38FFFN4NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s4;s6;s7;s12;s12;s13;s14;s15s16;s1s2s3s15;s6;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277990 0.000000 2.269649 2.266987 0.000000 6.249503 4.276488 5.675026 0.000000 6.186333 4.424105 5.221862 1.502996 0.000000 6.810928 5.405624 5.980662 2.594523 1.512872 0.000000 6.237103 5.272447 5.303520 3.760949 2.488156 1.566162 0.000000 5.410074 3.706237 5.383601 1.528828 2.472297 3.122305 3.964080 0.000000 6.082769 3.861500 5.336615 1.531906 2.412458 3.847054 4.792181 2.475787 0.000000 7.709991 5.743133 7.209287 1.534589 2.549708 3.147450 4.624788 2.509709 2.510301 0.000000 8.301381 6.823361 7.287426 3.532085 2.535826 1.545603 2.565450 4.392021 4.685051 3.527603 0.000000 4.888988 4.265971 4.308311 3.948122 3.017612 2.570309 1.517749 3.626428 4.851903 5.087779 3.923830 0.000000 3.718335 3.012667 2.925572 3.882418 3.108371 3.332332 2.539861 3.550999 4.354720 5.284150 4.743057 1.413132 0.000000 5.078208 4.908128 5.065860 4.815999 4.152363 3.475506 2.561802 4.118182 5.858837 5.806681 4.766342 1.420230 2.434984 0.000000 2.435675 2.416033 2.436464 4.652747 4.240441 4.553477 3.840386 3.929811 4.965194 6.087611 6.038175 2.453858 1.414034 2.808195 0.000000 4.233159 4.583342 4.793672 5.488496 5.077780 4.679071 3.860657 4.489873 6.354359 6.581816 6.072447 2.464918 2.820088 1.413597 2.431934 0.000000 2.820687 3.439072 3.626698 5.414104 5.117155 5.127411 4.371936 4.396817 5.956583 6.703251 6.621915 2.856813 2.459354 2.452218 1.412652 1.412792 0.000000 1.398638 1.452937 1.410699 5.096212 4.882608 5.564525 5.019519 4.467128 4.955022 6.603207 7.015318 3.799827 2.492014 4.303599 1.500284 3.820371 2.540616 0.000000 6.848890 5.532031 6.381160 2.630089 2.138947 1.106234 2.174289 2.717059 4.094185 2.979459 2.182439 2.740698 3.635214 3.224671 4.627594 4.341472 4.938901 5.729661 0.000000 6.844098 4.981126 5.611122 2.046417 1.035253 2.118878 3.048888 3.338099 2.489121 2.782199 2.547432 3.815406 3.814123 5.049373 5.005646 6.018188 6.003978 5.493256 2.941165 0.000000 7.044322 6.272128 6.217294 4.634261 3.429763 2.166868 1.105546 4.769700 5.789883 5.278727 2.697851 2.169390 3.428782 2.694930 4.612424 4.098130 4.893580 5.910315 2.526502 3.935328 0.000000 6.406871 5.404112 5.097180 4.150462 2.695462 2.179682 1.106151 4.610444 4.911139 5.080546 2.813127 2.174474 2.738077 3.403449 4.130950 4.596797 4.900863 5.113378 3.077066 2.920846 1.776951 0.000000 4.333182 2.690896 4.333415 2.143065 2.637694 3.372545 3.797931 1.097838 2.683985 3.452803 4.810215 3.122894 2.715836 3.671979 2.907006 3.852689 3.503243 3.370899 3.153967 3.523323 4.698659 4.351754 0.000000 5.876764 4.475770 5.967726 2.164279 2.768850 2.844855 3.677720 1.098640 3.440982 2.742239 4.089535 3.389021 3.718865 3.597981 4.147588 4.084097 4.330600 4.985763 2.094903 3.724982 4.274608 4.528877 1.801704 0.000000 5.745009 4.003102 5.967741 2.140624 3.412845 4.144575 5.062373 1.100792 2.674847 2.719823 5.295107 4.677375 4.498896 5.050607 4.658428 5.237232 5.040274 4.976496 3.666489 4.148362 5.844859 5.697170 1.810516 1.799016 0.000000 6.386842 4.163744 5.942074 2.153455 3.377886 4.707561 5.726722 2.699405 1.100378 2.721680 5.535517 5.670675 5.156539 6.529211 5.557013 6.883131 6.433525 5.426695 4.760863 3.521197 6.690937 5.943906 3.041718 3.703173 2.427350 0.000000 6.916178 4.692013 5.879678 2.159850 2.653021 4.083667 5.084477 3.437371 1.101710 2.743179 4.597320 5.410746 4.965114 6.544303 5.744920 7.178657 6.825159 5.718500 4.528614 2.273753 6.055014 5.019953 3.687989 4.288652 3.685784 1.800767 0.000000 5.120980 2.883790 4.274856 2.144240 2.592184 4.046286 4.646122 2.671083 1.099217 3.453127 5.084481 4.464259 3.687105 5.517305 4.172339 5.876821 5.289052 3.974541 4.374576 2.768093 5.718050 4.674328 2.408387 3.684589 2.997952 1.808464 1.809954 0.000000 8.050957 6.272397 7.645135 2.159121 2.801161 2.827803 4.343694 2.758376 3.460583 1.099458 3.082095 4.900288 5.381879 5.439952 6.226448 6.313077 6.663537 6.963784 2.397376 3.189598 4.796841 4.961849 3.747284 2.533398 3.105850 3.731093 3.736571 4.279149 0.000000 8.378241 6.321432 7.617759 2.157812 2.792594 3.461062 4.953416 3.458411 2.719225 1.100696 3.447594 5.642065 5.807727 6.517264 6.743602 7.394629 7.492956 7.191006 3.579733 2.604798 5.599431 5.210902 4.276926 3.757824 3.705061 3.040464 2.488783 3.724056 1.805397 0.000000 7.927283 5.932293 7.651856 2.162046 3.481118 4.155025 5.579762 2.714360 2.752816 1.101301 4.608155 5.857307 5.945489 6.460256 6.556666 7.066456 7.103032 6.943085 3.838322 3.747991 6.245846 6.081075 3.718631 3.045705 2.459360 2.502384 3.115043 3.740796 1.798605 1.803626 0.000000 8.880414 7.224359 7.943970 3.414210 2.834350 2.218300 3.545559 4.418731 4.548450 2.949640 1.104375 4.771427 5.496117 5.560973 6.721811 6.796485 7.307087 7.608149 2.559564 2.728881 3.730448 3.829913 5.046592 4.156188 5.154325 5.261528 4.374834 5.168210 2.474457 2.713730 3.981574 0.000000 8.507178 7.011848 7.217266 4.016519 2.812934 2.197580 2.816645 5.050986 4.891351 4.158251 1.106469 4.263016 4.915159 5.295779 6.293487 6.604658 7.038561 7.160956 3.106479 2.470068 3.023055 2.613081 5.332756 4.921178 5.974026 5.842392 4.607913 5.200184 3.936569 3.855194 5.257616 1.792104 0.000000 8.860373 7.577377 7.941807 4.451815 3.488807 2.189161 2.801901 5.093095 5.707851 4.369814 1.103664 4.180322 5.236112 4.774929 6.500165 6.148173 6.903451 7.626914 2.524911 3.620058 2.474791 3.176284 5.504206 4.586039 6.006109 6.524353 5.683698 6.075319 3.711662 4.377402 5.399709 1.780697 1.777117 0.000000 4.055344 2.958361 2.674910 3.703940 2.799044 3.368099 2.741249 3.761861 3.889549 5.149040 4.623713 2.173477 1.094064 3.429559 2.176741 3.913903 3.446243 2.682440 3.935072 3.251560 3.760842 2.553393 2.982033 4.147774 4.686253 4.799737 4.325026 3.144216 5.413978 5.493241 5.855984 5.340820 4.586709 5.276948 0.000000 6.148169 5.960431 6.137151 5.308012 4.618344 3.614440 2.776121 4.679247 6.518681 6.067309 4.663164 2.182613 3.431323 1.096830 3.904979 2.173548 3.440641 5.400083 3.232431 5.483228 2.475025 3.714282 4.447190 3.951895 5.598314 7.184011 7.146901 6.316902 5.513677 6.762137 6.756061 5.455912 5.285456 4.425873 4.340037 0.000000 4.882417 5.480623 5.730731 6.359163 6.035278 5.515817 4.737535 5.251391 7.292767 7.336630 6.840006 3.453587 3.914094 2.177703 3.425143 1.094319 2.173191 4.708535 5.041544 7.000382 4.793402 5.535556 4.710506 4.718051 5.896778 7.746369 8.151738 6.864432 6.970950 8.205659 7.758240 7.535633 7.447514 6.791939 5.007720 2.499367 0.000000 2.475946 3.691869 3.919212 6.228617 6.081242 6.173791 5.465372 5.092955 6.652250 7.512740 7.683362 3.950747 3.449930 3.447603 2.180760 2.185506 1.093988 2.770286 5.928390 6.965807 5.971371 5.976864 4.181739 5.079052 5.565248 7.007436 7.576330 5.938398 7.512979 8.346137 7.799250 8.329976 8.114285 7.970423 4.347683 4.348016 2.514570 0.000000 C13H20F3N2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.14770959999987 AuxInfo=1/0/N:11,8,9,10,16,14,17,7,13,6,12,15,18,1,2,3,5,4/E:(2,3,4)(14,15,16)/CRV:5.3,6.3,7.3,9.3,11.3,12.3,18.4/rA:38FFFN4NCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s4;s6;s7;s12;s12;s13;s14;s15s16;s1s2s3s15;s6;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5669981 0.2799914 0.2258677 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= 11026 NPrTT= 55716 LenC2= 10083 LenP2D= 32662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.92D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 217 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -914.690954765090 -914.727854245924 -0.036899480835 -915.025862072906 -0.298007826981 -915.046197379465 -0.020335306559 -915.052169992737 -0.005972613272 -915.053958223228 -0.001788230491 -915.054002610780 -0.000044387552 -915.054005711449 -0.000003100668 -915.053997990613 0.000007720836 -915.053998384221 -0.000000393608 -915.053998257290 0.000000126931 -915.053998513424 -0.000000256134 -915.053998517335 -0.000000003911 -915.053998517744 -0.000000000409 -915.053998517788 -0.000000000044 -915.053998517778 0.000000000010 -915.053998518 16 9.106228246036e+02 -5.030685932709e+03 1.751697696573e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908161. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 2.16D+02 6.09D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 4.98D+01 1.10D+00. 114 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.58D-01 4.37D-02. 114 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 7.77D-05 1.19D-03. 61 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 7.97D-09 6.36D-06. 4 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 5.38D-13 7.13D-08. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 3.28D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 524 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.467 -6.365 152.695 16.292 8.768 128.303 272.071 -27.941 264.575 36.421 34.511 244.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2965.800S 2017-05-18T06:55:10.000+02:00 -24.40189 -24.39655 -24.39400 -14.31624 -14.19793 -10.24762 -10.10856 -10.10465 -10.09804 -10.09681 -10.04858 -10.04148 -10.03471 -10.03283 -10.03196 -10.03018 -10.02937 -10.02726 -1.28181 -1.21078 -1.19759 -1.12264 -0.96198 -0.91258 -0.85974 -0.84386 -0.83899 -0.82627 -0.80862 -0.75324 -0.74498 -0.73691 -0.69436 -0.67087 -0.66307 -0.65819 -0.62860 -0.62145 -0.60876 -0.60799 -0.60244 -0.57338 -0.55936 -0.55523 -0.54990 -0.53791 -0.53115 -0.52865 -0.52150 -0.51976 -0.51576 -0.51444 -0.50451 -0.48346 -0.48298 -0.48197 -0.47081 -0.46640 -0.45932 -0.45728 -0.45263 -0.44952 -0.43730 -0.43573 -0.42406 -0.42085 -0.36827 -0.35188 -0.34666 -0.17969 -0.16312 -0.15188 -0.13436 -0.09622 -0.08906 -0.08813 -0.07732 -0.06846 -0.05938 -0.05460 -0.04420 -0.04341 -0.02657 -0.02033 -0.01686 -0.01394 -0.00653 -0.00375 0.00304 0.00658 0.01541 0.02390 0.02695 0.03014 0.03144 0.04046 0.04594 0.05105 0.06086 0.06689 0.07407 0.07533 0.08557 0.09864 0.10028 0.11746 0.12175 0.12715 0.12882 0.13703 0.14311 0.15010 0.15652 0.16174 0.16929 0.17456 0.17951 0.18859 0.19831 0.20378 0.21423 0.21723 0.22484 0.22644 0.23939 0.25276 0.25472 0.26477 0.27188 0.27778 0.29184 0.29291 0.30399 0.31507 0.33252 0.34384 0.34976 0.36379 0.38475 0.39630 0.42024 0.43671 0.44400 0.46156 0.46732 0.48512 0.50549 0.51864 0.52958 0.54710 0.56824 0.58579 0.59659 0.61505 0.64842 0.66921 0.67375 0.67566 0.71024 0.71950 0.75086 0.77081 0.77803 0.78694 0.81285 0.81916 0.83421 0.84126 0.85729 0.86654 0.87833 0.89350 0.90548 0.91471 0.91930 0.94006 0.94366 0.95613 0.97257 0.98715 0.98900 1.00840 1.00993 1.02196 1.03011 1.04118 1.06232 1.06682 1.08162 1.10272 1.13278 1.15327 1.16602 1.18988 1.22150 1.29436 1.31309 1.38061 1.41859 1.68077 1.78401 2.10004 22.15714 22.30626 22.33191 22.38599 22.40930 22.42193 22.44370 22.46078 22.50418 22.53184 22.55815 22.59251 22.66688 31.25502 31.31445 52.80292 52.85036 52.96810 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 F F F N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.139138 -0.203135 -0.148866 -0.113016 -0.239880 -0.103509 -0.565726 -0.533940 -0.547656 -0.550258 -0.705373 0.522476 -0.474122 -0.426541 0.278412 -0.196557 -0.375873 0.259229 0.233829 0.299239 0.235647 0.237594 0.313743 0.256632 0.258178 0.263918 0.254450 0.309791 0.272828 0.264589 0.268206 0.232969 0.233488 0.258864 0.277471 0.253890 0.255593 0.282553 1.00000 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 F F F N N C C C C C C C C C C C C C -0.139138 -0.203135 -0.148866 -0.113016 0.059359 0.130320 -0.092485 0.294613 0.280502 0.255366 0.019948 0.522476 -0.196651 -0.172651 0.278412 0.059037 -0.093320 0.259229 1.00000 -4.94573133e+00 -6.47191960e-01 1.15525080e+00 1.69467374e+02 -6.36457902e+00 1.52694851e+02 1.62922726e+01 8.76769368e+00 1.28303206e+02 -3.8921 -0.0007 -0.0006 0.0010 7.1414 17.7411 24.8903 30.8757 35.5387 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2568 30.4435 35.5297 56.4927 74.9131 105.2888 134.9405 156.4327 173.9420 190.2648 207.6324 224.3813 253.0981 268.3594 276.9135 300.1738 308.0136 324.0929 347.8566 360.3208 366.4945 391.1386 403.7698 431.8865 445.5123 455.5754 476.8565 517.0033 520.0401 571.6414 589.1484 607.2085 636.9133 698.5614 709.1202 735.0083 814.0919 845.8304 857.0872 877.7170 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