Gaussian 09 GINC-KIMIK2023 CBGUSER 000117230 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:10,14,9,8,13,5,6,12,4,7,3,11,2,1/CRV:12.3,13.1/rA:38OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s6;s5;s8;s1s2;s11;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15959.inp" -scrdir="/scratch/" chk=000117230.chk nprocshared=4 mem=7GB #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 000117230 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 16 16 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 7 11 11 4 5 7 15 6 16 17 9 18 19 8 20 21 22 23 10 24 25 26 27 28 29 30 31 12 13 32 33 14 34 35 36 37 38 1.4211 1.3707 1.2234 1.5433 1.5452 1.5375 1.0992 1.5322 1.0977 1.0966 1.5225 1.0973 1.0955 1.531 1.0968 1.0952 1.0959 1.0973 1.521 1.0964 1.0967 1.0934 1.0952 1.0936 1.0946 1.0945 1.0943 1.5116 1.5267 1.0957 1.0958 1.52 1.0966 1.0967 1.0946 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 7 4 4 4 5 5 7 3 3 3 6 6 16 3 3 3 9 9 18 4 4 4 8 8 20 1 1 1 3 3 22 6 6 6 10 10 24 5 5 5 26 26 27 8 8 8 29 29 30 1 1 2 11 11 11 13 13 32 12 12 12 14 14 34 13 13 13 36 36 37 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 5 7 15 7 15 15 6 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 3 22 23 22 23 23 10 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 12 12 13 32 33 32 33 33 14 34 35 34 35 35 36 37 38 37 38 38 115.8806 114.1477 109.3369 107.6912 112.3697 105.9024 106.987 113.5938 108.9625 110.0606 108.1564 109.5968 106.1843 115.1543 108.9395 109.9107 108.1402 108.9449 105.2779 113.1704 109.3586 109.9693 109.3783 107.7611 107.0094 110.2609 109.9749 108.2299 111.0297 109.2604 108.0094 113.4391 109.3299 109.3606 108.875 108.766 106.8588 111.7714 109.7316 111.6189 107.3888 108.67 107.4777 110.8633 110.8923 110.3416 108.2986 108.1763 108.1717 125.5069 109.2575 125.2356 111.9869 108.2159 108.0491 109.7085 109.7869 109.0273 111.5068 109.9806 109.9214 109.1882 109.3598 106.7635 110.2579 111.0046 110.9876 108.0799 108.0852 108.32 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 5 5 5 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 6 6 6 24 24 24 25 25 25 1 1 1 2 2 2 11 11 11 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 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 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 22 23 2 12 6 16 17 6 16 17 6 16 17 9 18 19 9 18 19 9 18 19 1 22 23 1 22 23 1 22 23 8 20 21 8 20 21 8 20 21 26 27 28 26 27 28 26 27 28 10 24 25 10 24 25 10 24 25 29 30 31 29 30 31 29 30 31 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 36 37 38 36 37 38 36 37 38 -179.996 57.2404 -60.5385 -0.0015 -179.959 59.2739 179.9123 -64.033 -173.9037 -53.2653 62.7894 -57.996 62.6424 178.6971 61.5407 -176.8053 -61.9338 -63.693 57.9611 172.8326 179.8355 -58.5104 56.3611 171.11 -66.7466 52.2797 -61.0652 61.0782 -179.8955 54.7541 176.8975 -64.0762 -179.3039 58.4934 -58.7363 59.6048 -62.5979 -179.8276 -55.7437 -177.9464 64.8239 61.2615 -179.7172 -60.6812 -60.8237 58.1976 177.2336 -174.7539 -55.7326 63.3034 178.9278 -59.3538 57.327 -58.8805 62.8379 179.5187 57.1137 178.8321 -64.487 60.0612 -60.2785 179.8849 -61.9108 177.7495 57.9129 -178.0062 61.6541 -58.1825 178.9468 57.8994 -60.0195 -1.0108 -122.0583 120.0228 178.669 57.3927 -59.8782 -61.1503 177.5734 60.3025 58.6454 -62.6309 -179.9018 179.9345 -60.3258 60.1992 -58.3292 61.4105 -178.0646 58.1561 177.8958 -61.5793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 228 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= 8778 NPrTT= 43144 LenC2= 7592 LenP2D= 24214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.88D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00273 0.00329 0.00346 0.00383 0.00413 0.00488 0.00501 0.00524 0.00614 0.01353 0.02079 0.03234 0.03341 0.03511 0.03538 0.03592 0.03638 0.03747 0.04526 0.04551 0.04700 0.04746 0.04814 0.04863 0.04874 0.04951 0.05096 0.05292 0.05411 0.05444 0.05541 0.05568 0.05590 0.05605 0.05626 0.08265 0.08359 0.08422 0.08605 0.08772 0.09493 0.11078 0.12165 0.12209 0.12262 0.12439 0.12490 0.13231 0.13721 0.15867 0.15993 0.16000 0.16000 0.16000 0.16001 0.16006 0.16047 0.16148 0.17031 0.17425 0.21054 0.21817 0.21895 0.21920 0.21952 0.22122 0.22377 0.23174 0.24884 0.26180 0.28135 0.28408 0.28652 0.29253 0.29341 0.29593 0.30042 0.30221 0.30335 0.30665 0.33713 0.33792 0.33925 0.33964 0.34014 0.34047 0.34055 0.34057 0.34080 0.34094 0.34122 0.34147 0.34185 0.34216 0.34222 0.34248 0.34254 0.34279 0.34284 0.34292 0.34304 0.34316 0.34388 0.34561 0.37425 0.49351 0.89821 RFO step: Lambda=-1.48054908D-07. 1 2 3 0.00212297 0.00000258 0.00000000 0.00000166 0.00000015 0.00000015 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.82520 2.64338 2.36716 2.93748 2.94101 2.90268 2.09910 2.91991 2.09854 2.09676 2.92148 2.09108 2.09230 2.92185 2.09824 2.09489 2.08941 2.09017 2.91747 2.09611 2.09639 2.08941 2.08872 2.08884 2.09080 2.09090 2.08903 2.87413 2.91296 2.09346 2.09401 2.91540 2.08977 2.09002 2.08803 2.09111 2.09113 2.02857 1.98907 1.89923 1.87879 1.95741 1.86911 1.86428 1.99510 1.89609 1.91779 1.89350 1.90567 1.84996 2.01245 1.88322 1.89602 1.90899 1.90246 1.85423 1.96779 1.90894 1.92066 1.90680 1.90005 1.85621 1.87975 1.89313 1.88713 1.96833 1.94944 1.88383 1.97120 1.90596 1.90482 1.91269 1.91153 1.85394 1.95346 1.92688 1.95079 1.87205 1.88106 1.87597 1.93753 1.93730 1.94621 1.87784 1.88114 1.88102 2.14539 1.92728 2.21050 1.97561 1.88796 1.88393 1.93615 1.93331 1.84099 1.95352 1.90587 1.90718 1.92312 1.92280 1.84830 1.93787 1.94215 1.94292 1.87954 1.87957 1.87889 3.13340 0.99804 -1.04058 -0.01389 3.12225 1.02047 3.13766 -1.12891 -3.06407 -0.94688 1.06973 -1.04975 1.06744 3.08405 0.97507 3.11439 -1.16560 -1.19262 0.94670 2.94989 3.05081 -1.09305 0.91014 2.96933 -1.22561 0.89968 -1.09700 0.99125 3.11653 0.94565 3.03390 -1.12401 3.06208 0.93691 -1.09619 0.94347 -1.18170 3.06838 -1.06518 3.09283 1.05972 1.02735 3.11135 -1.08464 -1.09815 0.98585 3.07305 -3.11860 -1.03460 1.05260 3.13679 -1.01352 1.00621 -1.02001 1.11286 3.13260 1.00027 3.13314 -1.13031 1.04728 -1.04047 -3.13803 -1.08181 3.11362 1.01606 -3.10910 1.08633 -1.01123 3.13057 0.97772 -1.00631 -0.01673 -2.16958 2.12957 3.12246 0.98824 -1.02602 -1.03466 3.11430 1.10005 1.00372 -1.13050 3.13843 3.13800 -1.05183 1.04410 -1.02084 1.07251 -3.11474 1.01223 3.10558 -1.08167 0.00003 -0.00004 0.00018 0.00004 0.00002 0.00003 0.00002 0.00003 0.00003 0.00004 0.00000 0.00002 0.00003 0.00001 0.00003 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00005 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00005 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00005 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00006 0.00007 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 0.00002 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00004 0.00000 0.00003 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00010 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00004 -0.00005 -0.00009 0.00006 0.00009 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 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-0.00105 -0.00109 -0.00145 -0.00133 -0.00136 -0.00090 -0.00077 -0.00081 0.00062 0.00036 0.00039 0.00096 0.00070 0.00073 0.00066 0.00040 0.00042 -0.00023 -0.00010 -0.00017 0.00001 0.00014 0.00008 0.00016 0.00029 0.00022 -0.00143 -0.00142 -0.00137 -0.00149 -0.00148 -0.00143 -0.00144 -0.00142 -0.00137 0.00013 0.00006 0.00009 0.00000 -0.00008 -0.00004 0.00001 -0.00006 -0.00002 -0.00005 -0.00004 -0.00006 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00012 0.00031 0.00015 0.00026 0.00045 0.00028 0.00020 0.00020 0.00013 -0.00005 -0.00005 -0.00012 0.00020 0.00020 0.00014 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00006 0.00008 0.00006 0.00028 -0.00011 0.00016 0.00015 0.00009 0.00007 0.00005 0.00010 0.00008 0.00009 0.00002 0.00006 0.00009 0.00002 0.00009 0.00004 0.00005 0.00005 0.00006 0.00008 0.00009 0.00011 0.00006 0.00009 0.00008 0.00008 0.00010 0.00022 0.00009 0.00003 0.00001 0.00007 0.00005 0.00005 0.00010 0.00007 0.00008 0.00002 0.00027 0.00013 0.00006 -0.00017 0.00006 -0.00038 0.00023 -0.00015 0.00012 -0.00022 0.00005 -0.00006 0.00000 -0.00003 0.00003 0.00011 -0.00010 0.00000 -0.00009 -0.00003 0.00011 -0.00004 0.00005 0.00001 -0.00018 -0.00018 0.00008 0.00005 0.00030 -0.00008 -0.00003 0.00001 0.00002 -0.00005 0.00004 0.00001 0.00011 0.00001 -0.00009 -0.00004 -0.00008 0.00008 -0.00004 -0.00003 0.00003 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00005 -0.00021 -0.00007 0.00005 0.00006 0.00015 0.00003 -0.00005 0.00000 -0.00003 0.00004 0.00000 0.00004 -0.00001 -0.00002 -0.00004 0.00004 0.00003 0.00000 0.00120 0.00135 0.00150 0.00014 0.00050 0.00231 0.00207 0.00198 0.00238 0.00215 0.00206 0.00204 0.00180 0.00171 -0.00133 -0.00122 -0.00122 -0.00157 -0.00146 -0.00146 -0.00106 -0.00095 -0.00094 0.00056 0.00026 0.00041 0.00088 0.00057 0.00073 0.00062 0.00032 0.00047 -0.00042 -0.00028 -0.00033 -0.00022 -0.00008 -0.00013 -0.00006 0.00008 0.00003 -0.00147 -0.00144 -0.00138 -0.00151 -0.00148 -0.00142 -0.00152 -0.00149 -0.00143 0.00020 0.00013 0.00016 0.00007 0.00000 0.00003 0.00009 0.00002 0.00004 -0.00007 -0.00002 -0.00006 -0.00003 0.00002 -0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00011 0.00008 0.00037 0.00048 0.00046 0.00020 0.00019 0.00015 0.00001 -0.00001 -0.00005 0.00018 0.00016 0.00013 -0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00006 0.00009 0.00005 2.82548 2.64327 2.36732 2.93762 2.94109 2.90275 2.09914 2.92001 2.09862 2.09686 2.92150 2.09114 2.09239 2.92187 2.09834 2.09493 2.08946 2.09022 2.91753 2.09619 2.09648 2.08952 2.08878 2.08893 2.09088 2.09098 2.08913 2.87435 2.91306 2.09349 2.09402 2.91547 2.08982 2.09007 2.08813 2.09118 2.09121 2.02860 1.98933 1.89936 1.87885 1.95724 1.86916 1.86391 1.99532 1.89594 1.91790 1.89328 1.90572 1.84990 2.01245 1.88318 1.89605 1.90910 1.90236 1.85423 1.96770 1.90891 1.92076 1.90676 1.90011 1.85622 1.87956 1.89296 1.88721 1.96839 1.94974 1.88375 1.97117 1.90597 1.90484 1.91264 1.91157 1.85394 1.95357 1.92690 1.95070 1.87201 1.88098 1.87606 1.93749 1.93727 1.94624 1.87783 1.88115 1.88105 2.14535 1.92727 2.21055 1.97540 1.88789 1.88398 1.93621 1.93345 1.84103 1.95347 1.90588 1.90715 1.92316 1.92280 1.84834 1.93786 1.94213 1.94288 1.87958 1.87960 1.87890 3.13460 0.99939 -1.03908 -0.01375 3.12274 1.02278 3.13974 -1.12693 -3.06169 -0.94473 1.07179 -1.04771 1.06924 3.08576 0.97374 3.11317 -1.16682 -1.19419 0.94524 2.94843 3.04976 -1.09400 0.90919 2.96989 -1.22535 0.90008 -1.09612 0.99183 3.11726 0.94627 3.03422 -1.12354 3.06167 0.93663 -1.09652 0.94325 -1.18179 3.06824 -1.06524 3.09291 1.05975 1.02588 3.10991 -1.08602 -1.09966 0.98438 3.07163 -3.12012 -1.03608 1.05117 3.13699 -1.01339 1.00637 -1.01994 1.11286 3.13263 1.00036 3.13316 -1.13026 1.04721 -1.04050 -3.13810 -1.08184 3.11364 1.01603 -3.10913 1.08634 -1.01126 3.13057 0.97783 -1.00623 -0.01636 -2.16910 2.13003 3.12266 0.98843 -1.02586 -1.03466 3.11430 1.10001 1.00389 -1.13034 3.13856 3.13799 -1.05181 1.04409 -1.02086 1.07252 -3.11477 1.01229 3.10567 -1.08162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000020 0.008247 0.002123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.779213e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 7 11 11 4 5 7 15 6 16 17 9 18 19 8 20 21 22 23 10 24 25 26 27 28 29 30 31 12 13 32 33 14 34 35 36 37 38 1.495 1.3988 1.2526 1.5544 1.5563 1.536 1.1108 1.5451 1.1105 1.1096 1.546 1.1066 1.1072 1.5462 1.1103 1.1086 1.1057 1.1061 1.5439 1.1092 1.1094 1.1057 1.1053 1.1054 1.1064 1.1065 1.1055 1.5209 1.5415 1.1078 1.1081 1.5428 1.1059 1.106 1.1049 1.1066 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 7 4 4 4 5 5 7 3 3 3 6 6 16 3 3 3 9 9 18 4 4 4 8 8 20 1 1 1 3 3 22 6 6 6 10 10 24 5 5 5 26 26 27 8 8 8 29 29 30 1 1 2 11 11 11 13 13 32 12 12 12 14 14 34 13 13 13 36 36 37 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 5 7 15 7 15 15 6 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 3 22 23 22 23 23 10 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 12 12 13 32 33 32 33 33 14 34 35 34 35 35 36 37 38 37 38 38 116.2288 113.9652 108.818 107.6469 112.1513 107.092 106.8155 114.3105 108.6378 109.881 108.4896 109.1869 105.9948 115.3052 107.9003 108.6337 109.3773 109.0029 106.2394 112.7459 109.3745 110.0455 109.2514 108.8651 106.3533 107.7015 108.4686 108.1248 112.777 111.6949 107.9355 112.9416 109.2034 109.1382 109.589 109.5226 106.2227 111.9252 110.4023 111.7718 107.2608 107.7769 107.4854 111.0121 110.9988 111.5095 107.5923 107.7814 107.7746 122.9216 110.4252 126.6524 113.1939 108.1721 107.9413 110.9331 110.7704 105.4811 111.9286 109.1985 109.2731 110.1867 110.1681 105.8995 111.0317 111.277 111.3211 107.6897 107.6912 107.6527 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 5 5 5 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 6 6 6 24 24 24 25 25 25 1 1 1 2 2 2 11 11 11 32 32 32 33 33 33 12 12 12 34 34 34 35 35 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 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 7 7 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 22 23 2 12 6 16 17 6 16 17 6 16 17 9 18 19 9 18 19 9 18 19 1 22 23 1 22 23 1 22 23 8 20 21 8 20 21 8 20 21 26 27 28 26 27 28 26 27 28 10 24 25 10 24 25 10 24 25 29 30 31 29 30 31 29 30 31 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 36 37 38 36 37 38 36 37 179.5307 57.1833 -59.6208 -0.7959 178.8915 58.4689 179.7749 -64.6818 -175.5583 -54.2523 61.291 -60.1461 61.1599 176.7032 55.8676 178.4416 -66.7839 -68.3321 54.2419 169.0163 174.7987 -62.6273 52.1471 170.1301 -70.222 51.5476 -62.8533 56.7946 178.5642 54.1817 173.8295 -64.4009 175.4444 53.6811 -62.8073 54.0568 -67.7066 175.8051 -61.0306 177.2061 60.7178 58.8628 178.2675 -62.1452 -62.9194 56.4853 176.0726 -178.6826 -59.278 60.3094 179.7248 -58.0705 57.6518 -58.4423 63.7624 179.4847 57.3112 179.5159 -64.7618 60.0049 -59.6147 -179.7961 -61.9834 178.3971 58.2157 -178.1383 62.2422 -57.9392 179.3684 56.0192 -57.6574 -0.9587 -124.3079 122.0155 178.9035 56.6218 -58.7864 -59.2818 178.4365 63.0283 57.5087 -64.773 179.8188 179.7944 -60.2655 59.8228 -58.49 61.4501 -178.4616 57.9966 177.9367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 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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 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 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1.554445 0.000000 2.979247 4.950049 1.556313 2.608387 0.000000 5.036934 6.652064 2.604108 1.545148 3.142999 0.000000 1.495030 2.755669 1.536031 2.513174 2.565975 3.923496 0.000000 6.346771 7.686483 3.976409 2.574022 4.603521 1.546176 5.080282 0.000000 3.828302 5.294346 2.620885 3.139615 1.545982 3.712183 3.213766 4.897643 0.000000 7.601009 9.119687 5.178756 3.954861 5.559283 2.575867 6.444021 1.543858 5.875615 0.000000 1.398819 1.252647 3.747776 4.957944 4.272590 6.302335 2.457705 7.515315 4.868460 8.847186 0.000000 2.398924 2.481324 4.830289 6.203302 5.101568 7.413253 3.789735 8.731961 5.809396 9.969753 1.520926 0.000000 3.779538 2.905225 6.224128 7.502915 6.538005 8.802859 5.012710 10.051329 7.084293 11.353359 2.556573 1.541473 0.000000 4.954758 4.434112 7.379492 8.755599 7.546685 9.955244 6.321955 11.278634 8.173193 12.503864 3.922166 2.555873 1.542762 0.000000 2.594549 4.612682 1.110794 2.167267 2.161518 2.829588 2.140196 4.231992 3.536407 5.280209 3.928755 4.798043 6.250430 7.279007 0.000000 4.011299 5.079355 2.180104 1.110501 3.547092 2.170029 2.686387 2.757753 4.155473 4.208688 5.002274 6.301264 7.508836 8.804906 2.489588 0.000000 4.175572 5.207035 2.195560 1.109558 2.900989 2.178417 2.763449 2.823498 2.850522 4.253885 5.173836 6.517801 7.719537 9.048433 3.092035 1.772958 0.000000 2.554171 4.654816 2.169150 3.536463 1.106552 4.149876 2.740526 5.648068 2.179381 6.577611 3.776239 4.330575 5.789895 6.665474 2.479773 4.338208 3.872844 0.000000 3.886381 5.980928 2.179253 2.898710 1.107197 2.853284 3.500221 4.335985 2.175009 5.018421 5.237550 5.952315 7.439937 8.349182 2.421382 3.878186 3.349370 1.770758 0.000000 5.088440 6.888985 2.804686 2.181431 3.406924 1.110343 4.194317 2.180738 4.338621 2.807259 6.400592 7.368237 8.805337 9.855643 2.576872 2.550031 3.094837 4.242436 2.940088 0.000000 5.291770 7.030564 2.884878 2.188757 2.831398 1.108568 4.294268 2.174402 3.183723 2.791575 6.600215 7.633029 9.058052 10.155712 3.238884 3.093145 2.521556 3.872871 2.323380 1.776210 0.000000 2.122477 2.678094 2.212896 2.875363 2.831012 4.331865 1.105668 5.362794 2.906254 6.773296 2.704965 4.113601 5.162676 6.548165 3.090057 3.168303 2.678162 3.067523 3.875768 4.833517 4.567013 0.000000 2.118335 2.716326 2.199744 2.706446 3.536305 4.158217 1.106070 5.100286 4.201542 6.528380 2.717327 4.106112 5.170321 6.536406 2.525545 2.405352 3.027698 3.773401 4.352875 4.367395 4.769216 1.788603 0.000000 6.429134 7.591198 4.231940 2.800223 5.166938 2.179277 5.141049 1.109214 5.593481 2.182231 7.506573 8.755920 10.011385 11.267016 4.365034 2.522595 3.160566 6.146629 5.016545 2.531890 3.089622 5.508994 4.921671 0.000000 6.578500 7.704187 4.275581 2.795956 4.799755 2.178542 5.209431 1.109364 4.746267 2.181486 7.663191 8.966412 10.219752 11.516510 4.777673 3.059226 2.589447 5.889742 4.678546 3.094262 2.531124 5.262206 5.267143 1.774427 0.000000 3.518459 4.555547 2.902566 3.484040 2.211127 4.401620 2.929403 5.499728 1.105667 6.639896 4.302583 5.325825 6.452726 7.624800 3.911763 4.336701 3.017514 2.564569 3.110356 5.073190 4.060897 2.292920 3.904096 6.066958 5.239394 0.000000 4.538198 6.048097 3.564911 4.160618 2.191607 4.507200 4.178417 5.687545 1.105301 6.477951 5.527867 6.266887 7.523642 8.478445 4.344098 5.209523 3.900731 2.500302 2.512665 5.060969 3.780901 3.869133 5.217595 6.482814 5.535964 1.780290 0.000000 4.594059 5.931696 2.924790 2.857355 2.208977 3.214292 3.675528 4.151367 1.105368 5.099268 5.648948 6.724115 7.982780 9.144355 3.881430 3.901945 2.344321 3.111004 2.539931 4.046791 2.619483 3.330593 4.495225 4.934047 3.844811 1.786231 1.782615 0.000000 7.680610 9.335602 5.326846 4.282691 5.757366 2.844637 6.654909 2.198314 6.329791 1.106404 8.961857 9.982534 11.400741 12.471325 5.195273 4.451411 4.821739 6.682594 5.112929 2.623538 3.155500 7.144874 6.703366 2.548001 3.108184 7.142112 6.913549 5.696075 0.000000 7.803659 9.425764 5.358667 4.277620 5.424349 2.841411 6.705492 2.198186 5.586927 1.106458 9.091286 10.165484 11.582125 12.695158 5.545323 4.776443 4.464152 6.441633 4.775398 3.169840 2.603714 6.952668 6.960338 3.108644 2.548595 6.446371 6.025133 4.774426 1.785604 0.000000 8.512122 9.882517 6.113575 4.772167 6.567202 3.539220 7.279510 2.203879 6.776357 1.105465 9.706030 10.889397 12.231713 13.428926 6.252554 4.884815 4.946649 7.608370 6.082751 3.823310 3.808013 7.550177 7.269872 2.530805 2.528112 7.476635 7.395399 5.919845 1.786957 1.786923 0.000000 2.613044 3.185010 4.870512 6.338343 4.794311 7.444791 4.041059 8.845505 5.426798 10.008237 2.142758 1.107812 2.196272 2.814818 4.895359 6.621368 6.616882 3.877523 5.601597 7.419395 7.504347 4.276996 4.611471 9.004410 9.062007 4.996904 5.704404 6.435095 10.036499 10.084915 10.975847 0.000000 2.622151 3.171278 4.878656 6.266574 5.262825 7.359845 4.035014 8.695695 6.219952 9.859160 2.139958 1.108102 2.194426 2.798506 4.592406 6.290812 6.756533 4.488550 5.973514 7.151512 7.646335 4.613423 4.237337 8.661778 9.062080 5.901199 6.700526 7.106179 9.750996 10.107061 10.795216 1.763652 0.000000 4.071494 2.807502 6.443038 7.592132 6.996094 8.942901 5.138303 10.093049 7.588363 11.440239 2.776560 2.172599 1.105860 2.186439 6.428604 7.436275 7.828805 6.363360 7.906968 8.931558 9.323701 5.338477 5.056700 9.933215 10.272058 6.940608 8.151051 8.398303 11.475337 11.768814 12.263376 3.100952 2.554018 0.000000 4.077439 2.848217 6.450143 7.667895 6.660652 9.027069 5.160039 10.238764 6.965605 11.583583 2.794519 2.173662 1.105992 2.186299 6.658646 7.735740 7.727323 5.954456 7.637729 9.159222 9.220390 5.070673 5.393119 10.250667 10.290199 6.205031 7.363669 7.853200 11.731739 11.763442 12.438616 2.545855 3.100715 1.765296 0.000000 5.896167 5.035873 8.340677 9.667000 8.544983 10.921905 7.193009 12.204835 9.089771 13.471715 4.744395 3.518943 2.196488 1.104940 8.281448 9.669285 9.905978 7.689278 9.385218 10.856152 11.145455 7.340447 7.337963 12.157984 12.402435 8.466282 9.400032 10.044796 13.464640 13.683832 14.371667 3.828828 3.817868 2.531536 2.528218 0.000000 5.118317 4.881001 7.468087 8.854797 7.718485 9.973906 6.521378 11.306493 8.529079 12.474703 4.240891 2.827658 2.200816 1.106567 7.202899 8.846853 9.274352 6.832230 8.428841 9.753801 10.227179 6.919660 6.662505 11.246148 11.645851 8.091636 8.864679 9.487384 12.345977 12.709937 13.409960 3.182259 2.616796 2.554890 3.112755 1.785620 0.000000 5.119129 4.904542 7.469835 8.916757 7.406829 10.045730 6.535493 11.434187 7.968839 12.603173 4.250508 2.824846 2.201383 1.106580 7.406341 9.099692 9.184541 6.442613 8.167870 9.960068 10.126951 6.710265 6.921881 11.527105 11.658391 7.458972 8.132716 8.998400 12.582425 12.699913 13.567935 2.631432 3.153712 3.113307 2.558718 1.785648 1.786523 0.000000 1.7493181 0.1835614 0.1781079 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= 181 181 181 181 181 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 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= 8778 NPrTT= 43144 LenC2= 7547 LenP2D= 24003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.02D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 179 179 180 180 180 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -620.847876804986 -620.898931635372 -0.051054830387 -621.165150050538 -0.266218415166 -620.153646777099 1.011503273439 -621.180924147399 -1.027277370300 -621.291798732100 -0.110874584701 -621.294580844251 -0.002782112151 -621.294753348619 -0.000172504368 -621.294776226283 -0.000022877664 -621.294839203814 -0.000062977531 -621.294839178418 0.000000025397 -621.294839309548 -0.000000131130 -621.294839360724 -0.000000051176 -621.294839369999 -0.000000009276 -621.294839370239 -0.000000000240 -621.294839370254 -0.000000000015 -621.294839370251 0.000000000003 -621.294839370 17 6.188735237265e+02 -3.273122237521e+03 1.119675806400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.01916706e-01 3.86538343e-01 -5.38196362e-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 8 8 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 1 1 1 1 0.007936223 0.015244574 -0.017181359 -0.004049533 -0.025402986 0.034572031 0.003994092 0.002202561 -0.000903611 0.001433217 0.002458651 -0.003314286 0.003539403 -0.001111015 -0.001679718 -0.001074590 0.000052841 0.004109569 -0.033841431 -0.009673085 0.008015682 0.003241079 -0.002010969 0.000735343 -0.001812611 0.003481055 0.001981991 -0.002515923 -0.000075168 -0.000885192 0.020183367 0.021502601 -0.029100677 0.003422877 -0.004989863 0.006891684 0.000823739 -0.001290623 0.000913369 0.003912732 0.000524645 -0.000396510 0.000709462 -0.003919434 -0.007136791 0.001648628 -0.007911459 0.000319621 -0.000923602 0.001998838 0.007827586 0.006067817 -0.000229344 -0.003779685 -0.006154966 0.000222982 -0.004533333 0.000635782 -0.001236641 -0.008229161 -0.000344622 0.008489975 -0.001084157 0.000352339 0.000570226 0.007354729 -0.001409234 -0.007211213 0.002937662 0.001663640 -0.008283560 0.001351909 0.000945526 0.000912125 0.008124230 0.005047026 -0.001629742 0.005488027 -0.000119610 0.006901262 0.000999290 -0.005630622 -0.001924042 0.005108600 -0.000956769 -0.001131956 -0.007435536 -0.002071638 0.007367734 -0.000652294 -0.007079410 -0.002297435 0.001611198 -0.002021265 0.006665989 -0.004600188 -0.001852854 0.002089785 -0.007843482 -0.001493269 -0.005816610 0.002027930 -0.001010214 0.000334433 0.006214605 0.007038178 -0.000933638 0.001100398 0.000694926 -0.001556405 -0.007520608 0.001072111 0.007614910 -0.001408865 0.034572031 0.007908559 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -621.304471756798 -621.304502737097 -0.000030980299 -621.304502283469 0.000000453628 -621.304502870663 -0.000000587194 -621.304502896178 -0.000000025515 -621.304502900178 -0.000000004000 -621.304502900582 -0.000000000404 -621.304502900605 -0.000000000023 -621.304502901 8 6.180069520138e+02 -3.248683538758e+03 1.108077567110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797285 -18.754402 -10.021285 -9.945516 -9.909247 -9.903856 -9.893731 -9.892142 -9.889948 -9.889001 -9.887621 -9.883775 -9.880894 -9.880510 -0.999124 -0.922289 -0.745244 -0.721871 -0.705123 -0.665091 -0.653479 -0.628925 -0.584077 -0.561721 -0.538187 -0.517159 -0.491834 -0.487890 -0.441213 -0.438570 -0.425661 -0.413873 -0.402647 -0.391268 -0.383418 -0.374660 -0.363197 -0.356237 -0.354732 -0.349463 -0.343920 -0.328299 -0.320320 -0.317946 -0.306939 -0.302360 -0.298708 -0.292318 -0.288623 -0.286164 -0.280470 -0.273839 -0.269469 -0.268887 -0.248422 -0.220808 -0.039123 0.054740 0.072666 0.083765 0.088330 0.095559 0.102882 0.108239 0.118496 0.124900 0.128327 0.137140 0.143707 0.148048 0.150485 0.151876 0.154325 0.162477 0.165071 0.170878 0.176892 0.177576 0.182323 0.183217 0.186696 0.192628 0.199528 0.201181 0.206424 0.216697 0.221200 0.223204 0.229774 0.231121 0.240346 0.246913 0.256406 0.260382 0.265465 0.274467 0.278236 0.280348 0.287085 0.292057 0.304623 0.307030 0.313237 0.321726 0.332542 0.341484 0.343426 0.357970 0.361943 0.368640 0.389816 0.397201 0.397641 0.415163 0.426778 0.444331 0.450828 0.469404 0.472280 0.484788 0.493099 0.502149 0.503469 0.521743 0.541259 0.544560 0.583231 0.609388 0.626021 0.659274 0.674845 0.718993 0.736359 0.781276 0.846318 0.849577 0.860420 0.891590 0.912084 0.923656 0.929228 0.944875 0.963826 0.975084 0.982150 0.999684 1.015280 1.031327 1.041427 1.047193 1.069670 1.081045 1.085125 1.094160 1.099306 1.103393 1.111603 1.115193 1.132003 1.143604 1.148965 1.182174 1.194954 1.198723 1.219669 1.235582 1.307199 1.320521 1.355153 1.372776 1.426896 1.514809 1.656911 1.758041 22.400286 22.473084 22.545465 22.549913 22.586842 22.611522 22.632598 22.647562 22.663575 22.670100 22.679017 22.692539 41.515070 41.549561 29.115615 29.117143 15.957250 15.958230 15.955956 15.958353 15.958866 15.957721 15.958875 15.958040 15.958455 15.957719 15.957691 15.957680 2.486106 2.812968 1.369337 1.400019 1.366570 1.453914 1.426745 1.464005 1.511053 1.321529 1.441435 1.295929 1.675965 1.339537 1.097481 1.386736 0.902080 0.956581 1.577129 1.381124 1.184202 1.111527 1.175412 1.104799 1.235489 1.100054 1.190915 1.134178 1.390467 1.471753 1.170672 1.589522 1.205944 1.271603 1.412485 1.093884 1.162843 1.212118 1.336327 1.432333 2.200787 2.422326 2.251492 2.050858 1.055356 1.127040 1.039737 1.049815 1.118687 1.065507 1.140961 1.061223 1.116145 1.149253 1.069294 1.164581 1.077677 1.071169 1.164964 1.348211 1.466905 1.264851 0.906555 0.871246 1.022705 1.285159 1.170158 1.425696 1.154954 1.478512 1.274625 1.482684 1.530351 1.355597 1.592985 1.587843 1.404672 1.426272 1.445249 1.392402 1.262019 1.339009 1.296235 1.494095 1.349784 1.356659 1.413444 1.452792 1.549156 1.260772 1.363888 1.464707 1.620789 1.766672 1.658027 1.685721 1.269780 1.827417 2.306509 2.248326 2.483739 2.147520 2.512572 1.807110 2.367836 2.069444 2.377212 2.429795 2.679886 2.789254 1.825801 2.029233 1.658771 1.634085 1.713926 2.064032 2.544147 2.058274 2.593796 2.383281 2.849997 2.913753 3.032122 2.937803 2.877580 3.037864 2.874177 3.078485 3.044682 3.087995 3.017763 2.971558 2.516004 2.919178 2.869578 2.539336 2.773173 2.593229 2.601345 2.636779 2.594539 2.565938 2.637911 2.616229 2.668620 2.677479 2.735996 2.588712 2.747511 2.722201 2.630239 2.621968 2.752048 2.890909 2.940403 2.732155 2.899262 2.936800 5.048380 5.226683 57.406166 57.415240 57.411025 57.413288 57.400633 57.405769 57.394062 57.389779 57.374187 57.386723 57.383647 57.370967 105.850253 105.841391 6.180069520138D+02 PT1561S 2017-08-21T17:52:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O 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 H H H H -0.229951 -0.216146 -0.009219 -0.440781 -0.424240 -0.371800 -0.365502 -0.366091 -0.728531 -0.700880 0.241239 -0.503567 -0.353750 -0.688323 0.209826 0.195091 0.204149 0.224539 0.212812 0.196403 0.204125 0.226079 0.226725 0.198630 0.199902 0.224465 0.218588 0.222708 0.212125 0.211238 0.219232 0.235458 0.236227 0.219852 0.217904 0.224555 0.208493 0.208415 0.00000 -9.90386 -9.89373 -9.89214 -9.88995 -9.88900 -9.88762 -9.88378 -9.88089 -9.88051 -0.99912 -0.92229 -0.74524 -0.72187 -0.70512 -0.66509 -0.65348 -0.62893 -0.58408 -0.56172 -0.53819 -0.51716 -0.49183 -0.48789 -0.44121 -0.43857 -0.42566 -0.41387 -0.40265 -0.39127 -0.38342 -0.37466 -0.36320 -0.35624 -0.35473 -0.34946 -0.34392 -0.32830 -0.32032 -0.31795 -0.30694 -0.30236 -0.29871 -0.29232 -0.28862 -0.28616 -0.28047 -0.27384 -0.26947 -0.26889 -0.24842 -0.22081 -0.03912 0.05474 0.07267 0.08376 0.08833 0.09556 0.10288 0.10824 0.11850 0.12490 0.12833 0.13714 0.14371 0.14805 0.15049 0.15188 0.15432 0.16248 0.16507 0.17088 0.17689 0.17758 0.18232 0.18322 0.18670 0.19263 0.19953 0.20118 0.20642 0.21670 0.22120 0.22320 0.22977 0.23112 0.24035 0.24691 0.25641 0.26038 0.26547 0.27447 0.27824 0.28035 0.28708 0.29206 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79728 -18.75440 -10.02129 -9.94552 -9.90925 -9.90386 -9.89373 -9.89214 -9.88995 -9.88900 -9.88762 -9.88378 -9.88089 -9.88051 -0.99912 -0.92229 -0.74524 -0.72187 -0.70512 -0.66509 -0.65348 -0.62893 -0.58408 -0.56172 -0.53819 -0.51716 -0.49183 -0.48789 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13241 0.85927 0.95045 0.90121 0.97593 1.23324 1.20515 0.15513 0.44213 0.41585 1.13254 0.85916 0.97657 0.85683 1.31070 1.02364 1.04199 0.44753 0.33053 0.26309 1.17433 0.81408 0.72322 0.57843 0.85079 0.86596 0.89791 0.01494 -0.00211 0.10087 1.17430 0.81419 0.72053 0.65032 0.85753 0.90017 0.89748 0.06258 0.17867 0.17000 1.17429 0.81427 0.72192 0.64529 0.92993 0.85328 0.87243 0.18465 0.09495 0.11706 1.17430 0.81423 0.72417 0.61619 0.85882 0.90135 0.89292 0.04244 0.17550 0.16514 1.17444 0.81407 0.74568 0.64779 0.73953 0.93938 0.89639 0.03941 0.19771 0.14573 1.17431 0.81427 0.72377 0.61191 0.85418 0.89861 0.89659 0.04633 0.17064 0.16362 1.17425 0.81439 0.72347 0.68976 0.91606 0.90888 0.87945 0.23969 0.21914 0.15456 1.17426 0.81436 0.72484 0.68520 0.88283 0.91233 0.90431 0.16661 0.22329 0.20942 1.17468 0.81395 0.80853 0.24705 0.84251 0.75683 0.82446 0.03855 0.13927 0.09525 1.17425 0.81417 0.72587 0.64760 0.86178 0.92097 0.90204 0.07284 0.19666 0.17544 1.17428 0.81433 0.72484 0.60185 0.83651 0.92135 0.90067 0.04937 0.18468 0.13686 1.17426 0.81438 0.72440 0.68658 0.89256 0.91074 0.89844 0.17864 0.21202 0.19237 0.51443 0.27670 0.51347 0.29818 0.51387 0.28507 0.51260 0.26453 0.51591 0.27659 0.51334 0.29666 0.51512 0.28231 0.51313 0.26071 0.51360 0.25818 0.51405 0.29148 0.51400 0.29034 0.51236 0.26935 0.51081 0.27211 0.51265 0.26708 0.51095 0.27865 0.51087 0.27922 0.51131 0.27178 0.50659 0.25729 0.50639 0.25703 0.51240 0.26980 0.51261 0.27120 0.51093 0.26612 0.51078 0.28131 0.51082 0.28139 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 O O 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 H H H H -0.270762 -0.242586 -0.018429 -0.425758 -0.408078 -0.365067 -0.340125 -0.354230 -0.719654 -0.697446 0.258932 -0.491610 -0.344738 -0.684376 0.208871 0.188343 0.201053 0.222863 0.207503 0.189999 0.202572 0.226167 0.228213 0.194471 0.195662 0.218291 0.217078 0.220270 0.210402 0.209913 0.216912 0.236118 0.236584 0.217798 0.216197 0.222951 0.207903 0.207793 0.00000 -3.88710949e-01 3.73620627e-01 -5.83263473e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9880 0.9496 -1.4825 2.0189 -84.8719 -89.6498 -92.1584 4.1011 -5.9104 3.6205 4.0215 -0.7564 -3.2650 4.1011 -5.9104 3.6205 52.7971 -8.5369 -4.5885 3.5324 4.2166 -12.3014 -0.6793 -0.5543 -4.4542 9.1112 -7479.7820 -626.4446 -393.9384 7.5810 -17.8778 -2.5685 -11.1842 20.9997 -1.9333 -1371.4484 -1357.1699 -184.6609 26.1113 1.6827 8.6864 0 -621.3045029 8.164E-9 3.098E-5 2.9898548,-0.5623874,-2.4274674,3.0490404,-4.3942609,2.6917418 C01 [X(C12H24O2)] -0.3887109 0.3736206 -0.5832635 @ 0.000052667 0.000043227 0.000022464 0.000001972 -0.000092651 0.000157005 -0.000040433 0.000031406 -0.000003039 0.000005791 0.000023624 -0.000013467 0.000054023 0.000005115 0.000025956 -0.000033204 -0.000001766 0.000017351 -0.000018532 -0.000041460 -0.000047081 0.000020326 0.000002330 -0.000013209 -0.000013107 0.000001528 -0.000035396 0.000007315 -0.000007283 -0.000004108 -0.000053146 0.000045886 -0.000147525 0.000039620 0.000042686 -0.000065216 0.000004139 -0.000019974 0.000034909 -0.000005325 0.000010535 0.000000537 0.000020303 -0.000010983 -0.000014833 0.000002291 -0.000030355 -0.000007752 -0.000012311 -0.000000804 0.000032824 0.000016658 0.000006120 -0.000002547 -0.000026616 0.000008240 -0.000008249 0.000003571 -0.000005105 -0.000035627 -0.000006699 0.000011425 -0.000003848 0.000003098 -0.000002508 0.000021411 0.000017934 -0.000023111 0.000026633 0.000001994 -0.000029608 -0.000011646 -0.000001934 -0.000001930 0.000023203 0.000011455 -0.000014785 0.000036815 0.000011175 0.000015923 0.000007565 -0.000031624 -0.000021063 0.000013920 0.000008895 -0.000003701 -0.000032562 -0.000000789 0.000026099 0.000000262 -0.000025414 -0.000021078 0.000002346 -0.000011462 0.000015725 0.000003932 -0.000012102 0.000012994 -0.000005508 -0.000001938 -0.000013314 -0.000001129 -0.000002345 0.000010219 0.000018963 0.000025563 -0.000004479 0.000020140 -0.000005930 -0.000000346 -0.000020668 -0.000005880 0.000033222 0.000007174 176.12719999999996 AuxInfo=1/0/N:10,14,9,8,13,5,6,12,4,7,3,11,2,1/CRV:12.3,13.1/rA:38OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s6;s5;s8;s1s2;s11;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000117230 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:10,14,9,8,13,5,6,12,4,7,3,11,2,1/CRV:12.3,13.1/rA:38OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s6;s5;s8;s1s2;s11;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16558.inp" -scrdir="/scratch/" chk=000117230-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 000117230 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 16 16 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000195 0.000043 0.098315 0.028056 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.048501e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 901.2945349662 188 432 188 56 56 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 0 176.12719999999996 AuxInfo=1/0/N:10,14,9,8,13,5,6,12,4,7,3,11,2,1/CRV:12.3,13.1/rA:38OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s6;s5;s8;s1s2;s11;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330333 0.000000 2.447650 4.259817 0.000000 3.812167 5.177157 1.554445 0.000000 2.979247 4.950049 1.556314 2.608387 0.000000 5.036934 6.652064 2.604108 1.545148 3.143000 0.000000 1.495029 2.755668 1.536032 2.513175 2.565975 3.923497 0.000000 6.346771 7.686483 3.976408 2.574022 4.603521 1.546176 5.080282 0.000000 3.828301 5.294345 2.620885 3.139615 1.545982 3.712184 3.213765 4.897643 0.000000 7.601009 9.119687 5.178756 3.954861 5.559284 2.575867 6.444021 1.543858 5.875616 0.000000 1.398819 1.252646 3.747776 4.957944 4.272590 6.302336 2.457705 7.515315 4.868459 8.847187 0.000000 2.398924 2.481325 4.830289 6.203302 5.101567 7.413254 3.789734 8.731960 5.809395 9.969753 1.520926 0.000000 3.779538 2.905225 6.224128 7.502915 6.538005 8.802860 5.012710 10.051328 7.084293 11.353359 2.556573 1.541474 0.000000 4.954758 4.434113 7.379492 8.755598 7.546685 9.955245 6.321955 11.278634 8.173192 12.503864 3.922166 2.555873 1.542762 0.000000 2.594549 4.612681 1.110794 2.167266 2.161517 2.829588 2.140196 4.231992 3.536406 5.280209 3.928755 4.798043 6.250430 7.279007 0.000000 4.011299 5.079354 2.180104 1.110502 3.547092 2.170030 2.686387 2.757753 4.155473 4.208689 5.002274 6.301264 7.508836 8.804906 2.489588 0.000000 4.175572 5.207034 2.195559 1.109558 2.900990 2.178417 2.763449 2.823498 2.850522 4.253885 5.173836 6.517800 7.719537 9.048432 3.092034 1.772958 0.000000 2.554171 4.654815 2.169150 3.536462 1.106551 4.149876 2.740526 5.648068 2.179381 6.577611 3.776239 4.330575 5.789895 6.665474 2.479773 4.338208 3.872843 0.000000 3.886381 5.980927 2.179253 2.898709 1.107197 2.853284 3.500221 4.335984 2.175008 5.018421 5.237550 5.952314 7.439937 8.349182 2.421381 3.878186 3.349369 1.770758 0.000000 5.088439 6.888984 2.804686 2.181430 3.406923 1.110343 4.194317 2.180738 4.338620 2.807260 6.400592 7.368236 8.805336 9.855643 2.576871 2.550031 3.094837 4.242435 2.940087 0.000000 5.291771 7.030563 2.884878 2.188756 2.831399 1.108568 4.294268 2.174401 3.183723 2.791575 6.600216 7.633030 9.058053 10.155713 3.238885 3.093145 2.521556 3.872871 2.323380 1.776209 0.000000 2.122478 2.678094 2.212896 2.875362 2.831012 4.331866 1.105668 5.362794 2.906254 6.773296 2.704966 4.113601 5.162677 6.548166 3.090057 3.168303 2.678161 3.067523 3.875768 4.833516 4.567013 0.000000 2.118335 2.716325 2.199743 2.706445 3.536305 4.158217 1.106071 5.100286 4.201541 6.528380 2.717328 4.106112 5.170321 6.536406 2.525545 2.405351 3.027697 3.773401 4.352874 4.367394 4.769216 1.788603 0.000000 6.429133 7.591197 4.231940 2.800224 5.166938 2.179277 5.141050 1.109214 5.593481 2.182231 7.506573 8.755919 10.011385 11.267016 4.365034 2.522595 3.160566 6.146628 5.016544 2.531890 3.089622 5.508994 4.921671 0.000000 6.578500 7.704186 4.275581 2.795956 4.799756 2.178542 5.209431 1.109364 4.746267 2.181486 7.663191 8.966412 10.219752 11.516510 4.777673 3.059227 2.589447 5.889742 4.678546 3.094262 2.531124 5.262206 5.267142 1.774427 0.000000 3.518459 4.555547 2.902566 3.484040 2.211127 4.401620 2.929403 5.499727 1.105666 6.639896 4.302583 5.325825 6.452726 7.624800 3.911762 4.336701 3.017514 2.564569 3.110355 5.073189 4.060897 2.292920 3.904096 6.066958 5.239394 0.000000 4.538198 6.048097 3.564911 4.160618 2.191607 4.507200 4.178417 5.687545 1.105301 6.477951 5.527867 6.266887 7.523642 8.478446 4.344098 5.209523 3.900731 2.500302 2.512665 5.060969 3.780901 3.869134 5.217595 6.482814 5.535964 1.780290 0.000000 4.594060 5.931696 2.924790 2.857355 2.208978 3.214292 3.675528 4.151366 1.105368 5.099268 5.648949 6.724115 7.982780 9.144355 3.881429 3.901945 2.344321 3.111004 2.539930 4.046791 2.619483 3.330594 4.495225 4.934047 3.844811 1.786231 1.782615 0.000000 7.680610 9.335601 5.326846 4.282691 5.757366 2.844637 6.654909 2.198314 6.329791 1.106405 8.961857 9.982534 11.400741 12.471325 5.195272 4.451412 4.821739 6.682593 5.112929 2.623539 3.155500 7.144874 6.703366 2.548001 3.108184 7.142111 6.913549 5.696075 0.000000 7.803659 9.425763 5.358666 4.277620 5.424349 2.841410 6.705492 2.198186 5.586927 1.106458 9.091286 10.165484 11.582125 12.695158 5.545323 4.776444 4.464152 6.441633 4.775397 3.169840 2.603713 6.952668 6.960337 3.108644 2.548595 6.446371 6.025133 4.774425 1.785604 0.000000 8.512122 9.882517 6.113575 4.772167 6.567203 3.539220 7.279511 2.203879 6.776357 1.105465 9.706030 10.889396 12.231713 13.428926 6.252555 4.884816 4.946650 7.608370 6.082751 3.823310 3.808012 7.550177 7.269871 2.530805 2.528112 7.476635 7.395399 5.919845 1.786957 1.786923 0.000000 2.613044 3.185011 4.870513 6.338343 4.794311 7.444792 4.041059 8.845505 5.426797 10.008238 2.142758 1.107812 2.196272 2.814818 4.895359 6.621369 6.616882 3.877524 5.601597 7.419395 7.504347 4.276997 4.611471 9.004410 9.062008 4.996904 5.704404 6.435095 10.036499 10.084915 10.975848 0.000000 2.622151 3.171279 4.878657 6.266575 5.262825 7.359845 4.035014 8.695695 6.219951 9.859160 2.139959 1.108103 2.194426 2.798506 4.592406 6.290812 6.756533 4.488550 5.973515 7.151512 7.646336 4.613424 4.237338 8.661778 9.062081 5.901199 6.700526 7.106180 9.750996 10.107062 10.795216 1.763652 0.000000 4.071494 2.807502 6.443039 7.592132 6.996094 8.942902 5.138303 10.093049 7.588362 11.440239 2.776560 2.172600 1.105861 2.186438 6.428604 7.436275 7.828805 6.363360 7.906969 8.931558 9.323702 5.338478 5.056701 9.933215 10.272058 6.940608 8.151051 8.398304 11.475337 11.768815 12.263376 3.100952 2.554019 0.000000 4.077439 2.848218 6.450143 7.667895 6.660651 9.027070 5.160039 10.238764 6.965605 11.583583 2.794519 2.173663 1.105991 2.186299 6.658646 7.735740 7.727323 5.954457 7.637729 9.159221 9.220391 5.070674 5.393120 10.250667 10.290199 6.205031 7.363669 7.853201 11.731739 11.763443 12.438617 2.545855 3.100715 1.765296 0.000000 5.896167 5.035873 8.340677 9.666999 8.544982 10.921905 7.193008 12.204834 9.089770 13.471715 4.744394 3.518943 2.196487 1.104939 8.281448 9.669284 9.905977 7.689277 9.385218 10.856151 11.145455 7.340447 7.337963 12.157984 12.402435 8.466282 9.400032 10.044796 13.464639 13.683832 14.371667 3.828828 3.817868 2.531536 2.528217 0.000000 5.118317 4.881001 7.468087 8.854796 7.718485 9.973907 6.521378 11.306493 8.529078 12.474704 4.240891 2.827659 2.200816 1.106567 7.202899 8.846853 9.274351 6.832230 8.428842 9.753800 10.227180 6.919660 6.662505 11.246148 11.645851 8.091636 8.864680 9.487384 12.345977 12.709937 13.409960 3.182259 2.616796 2.554890 3.112754 1.785620 0.000000 5.119129 4.904542 7.469835 8.916757 7.406828 10.045730 6.535493 11.434187 7.968839 12.603173 4.250508 2.824846 2.201383 1.106581 7.406341 9.099692 9.184541 6.442613 8.167871 9.960067 10.126951 6.710265 6.921881 11.527105 11.658391 7.458972 8.132716 8.998400 12.582425 12.699913 13.567935 2.631432 3.153712 3.113307 2.558718 1.785648 1.786523 0.000000 C12H24O2 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 0 176.12719999999996 AuxInfo=1/0/N:10,14,9,8,13,5,6,12,4,7,3,11,2,1/CRV:12.3,13.1/rA:38OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s6;s5;s8;s1s2;s11;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7493183 0.1835614 0.1781079 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= 8778 NPrTT= 43144 LenC2= 7547 LenP2D= 24003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.02D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 180 180 180 180 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -620.878955785309 -621.024724321551 -0.145768536242 -621.123196335314 -0.098472013763 -620.296421304139 0.826775031175 -621.224474386541 -0.928053082402 -621.292140276747 -0.067665890206 -621.303991127107 -0.011850850360 -621.304400679346 -0.000409552239 -621.304446553303 -0.000045873957 -621.304457945769 -0.000011392466 -621.304457692549 0.000000253220 -621.304458086241 -0.000000393692 -621.304458147870 -0.000000061629 -621.304458159743 -0.000000011873 -621.304458160796 -0.000000001053 -621.304458160824 -0.000000000028 -621.304458160833 -0.000000000009 -621.304458161 17 6.180071600762e+02 -3.248683744678e+03 1.108077591475e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327035. IVT= 127234 IEndB= 127234 NGot= 939524096 MDV= 781572602 LenX= 781572602 LenY= 781536817 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= 17766 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210852. 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= 17766 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= 7.39D-15 1.00D-09 XBig12= 1.27D+02 3.52D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.39D-15 1.00D-09 XBig12= 1.46D+01 1.12D+00. 114 vectors produced by pass 2 Test12= 7.39D-15 1.00D-09 XBig12= 3.58D-02 1.84D-02. 114 vectors produced by pass 3 Test12= 7.39D-15 1.00D-09 XBig12= 5.52D-06 2.22D-04. 44 vectors produced by pass 4 Test12= 7.39D-15 1.00D-09 XBig12= 2.54D-10 2.09D-06. 3 vectors produced by pass 5 Test12= 7.39D-15 1.00D-09 XBig12= 1.19D-14 7.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 503 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.886 1.343 119.358 0.590 -4.055 117.584 217.516 -3.743 196.320 6.256 -16.495 212.975 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1819.800S 2017-08-21T17:59:56.000+02:00 -18.79729 -18.75440 -10.02129 -9.94551 -9.90925 -9.90384 -9.89373 -9.89214 -9.88995 -9.88901 -9.88761 -9.88377 -9.88089 -9.88051 -0.99913 -0.92229 -0.74524 -0.72187 -0.70512 -0.66509 -0.65348 -0.62893 -0.58408 -0.56172 -0.53819 -0.51716 -0.49183 -0.48789 -0.44121 -0.43857 -0.42566 -0.41387 -0.40265 -0.39126 -0.38342 -0.37466 -0.36320 -0.35624 -0.35473 -0.34946 -0.34392 -0.32830 -0.32032 -0.31795 -0.30694 -0.30236 -0.29871 -0.29232 -0.28862 -0.28616 -0.28047 -0.27384 -0.26947 -0.26889 -0.24842 -0.22081 -0.03912 0.05474 0.07267 0.08376 0.08833 0.09556 0.10288 0.10824 0.11850 0.12490 0.12833 0.13714 0.14371 0.14805 0.15048 0.15188 0.15433 0.16248 0.16507 0.17088 0.17689 0.17758 0.18232 0.18321 0.18669 0.19262 0.19953 0.20118 0.20642 0.21670 0.22120 0.22320 0.22977 0.23112 0.24035 0.24691 0.25640 0.26038 0.26546 0.27447 0.27824 0.28035 0.28708 0.29206 0.30462 0.30703 0.31324 0.32172 0.33255 0.34151 0.34343 0.35797 0.36194 0.36864 0.38982 0.39720 0.39764 0.41516 0.42677 0.44433 0.45083 0.46941 0.47228 0.48481 0.49311 0.50215 0.50347 0.52174 0.54127 0.54456 0.58324 0.60941 0.62601 0.65927 0.67485 0.71900 0.73636 0.78130 0.84632 0.84958 0.86042 0.89160 0.91208 0.92365 0.92923 0.94487 0.96382 0.97508 0.98216 0.99969 1.01528 1.03134 1.04143 1.04719 1.06967 1.08104 1.08512 1.09416 1.09931 1.10339 1.11160 1.11519 1.13201 1.14361 1.14897 1.18218 1.19496 1.19872 1.21966 1.23558 1.30720 1.32052 1.35517 1.37279 1.42690 1.51483 1.65690 1.75804 22.40028 22.47309 22.54547 22.54991 22.58685 22.61152 22.63260 22.64757 22.66357 22.67011 22.67902 22.69254 41.51507 41.54956 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 O O 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 H H H H -0.270750 -0.242564 -0.018062 -0.425798 -0.407936 -0.365225 -0.340295 -0.354235 -0.719720 -0.697491 0.258880 -0.491571 -0.344763 -0.684381 0.208798 0.188353 0.201033 0.222819 0.207449 0.190042 0.202606 0.226173 0.228230 0.194491 0.195677 0.218293 0.217082 0.220261 0.210417 0.209926 0.216919 0.236113 0.236575 0.217800 0.216200 0.222955 0.207905 0.207793 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 O O C C C C C C C C C C C C -0.270750 -0.242564 0.190736 -0.036411 0.022332 0.027423 0.114108 0.035932 -0.064084 -0.060229 0.258880 -0.018883 0.089237 -0.045728 0.00000 -3.84244511e-01 3.34053946e-01 -6.09634504e-01 1.77885958e+02 1.34270442e+00 1.19358471e+02 5.90422965e-01 -4.05474236e+00 1.17583863e+02 -26.7969 -12.1774 -0.8616 -0.0005 0.0005 0.0009 7.7504 24.0351 26.3230 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 -11.6468 21.4969 25.8068 44.4516 53.9357 66.8387 73.6830 110.8803 120.5346 137.7604 176.7053 185.4422 204.2000 229.3433 230.8651 242.7611 258.8890 280.9984 305.0657 333.3724 401.4495 468.2848 490.5180 537.1453 546.4553 675.9400 728.6792 735.1697 760.1500 772.2836 805.5610 866.7789 868.4041 881.7890 894.6825 912.7149 950.5662 960.0724 976.4403 998.8491 1024.9401 1038.9263 1053.0135 1077.6018 1092.1431 1098.0887 1108.2666 1128.9738 1138.1319 1153.9738 1163.3962 1200.2657 1212.8189 1217.4340 1250.1093 1268.5452 1280.5821 1283.6553 1285.9157 1291.3484 1299.1035 1327.2394 1342.4469 1352.1669 1357.4304 1360.2249 1373.0037 1389.6224 1390.2441 1392.6990 1440.4375 1458.5404 1465.2290 1472.3086 1472.8317 1475.3240 1477.7593 1478.7663 1478.8828 1485.1610 1485.6458 1488.3203 1491.0387 1639.9577 2955.3539 2959.2295 2966.7808 2968.7866 2972.5985 2973.3518 2979.2202 2986.2102 2992.2660 2998.0016 3000.6858 3004.6095 3010.1046 3028.7159 3035.8410 3038.5053 3050.2633 3063.5295 3069.1919 3071.8465 3072.5388 3075.0786 3076.4310 3077.7405 1.9337 2.7373 6.4894 3.3799 3.0128 1.7525 2.4487 3.4936 2.4023 1.9707 2.2842 3.6681 3.5791 1.1201 1.0748 1.3880 2.4513 3.0528 2.4402 3.6042 3.2738 3.0159 2.7084 2.4444 2.6318 5.2881 1.1010 1.1759 1.4075 1.5708 1.4020 1.3497 5.1324 2.2481 1.9599 1.3086 3.0109 1.6792 2.1366 1.9338 1.3982 2.5938 2.3911 2.4023 2.0752 1.5561 3.0185 1.7980 2.6986 2.1664 2.3198 1.1884 1.4304 1.3437 1.2601 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