Gaussian 09 GINC-KIMIK2069 CBGUSER 000284302 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.15989999999994 0 1 AuxInfo=1/0/N:15,16,5,3,7,2,8,4,14,11,12,13,6,9,10,1/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:36OCCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s6;s1s9;s9;s10;s12;s11s13;s13;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27744.inp" -scrdir="/scratch/" chk=000284302.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284302 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 16 10 16 3 4 17 18 5 19 20 6 21 22 7 23 24 8 9 8 25 26 27 10 11 12 14 28 13 29 14 15 30 31 32 33 34 35 36 1.3759 1.4431 1.5329 1.5348 1.115 1.1076 1.534 1.1077 1.1083 1.508 1.11 1.1103 1.5371 1.1078 1.1066 1.3417 1.4816 1.4984 1.111 1.1086 1.0901 1.4034 1.4114 1.4154 1.3883 1.0916 1.3911 1.0878 1.4114 1.494 1.0859 1.0995 1.0994 1.0979 1.1026 1.0969 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 3 4 4 17 2 2 2 5 5 19 2 2 2 6 6 21 3 3 3 7 7 23 4 4 8 5 5 5 8 8 25 6 6 7 6 6 10 1 1 9 9 9 14 10 10 13 12 12 14 11 11 13 13 13 13 31 31 32 1 1 1 34 34 35 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 9 9 8 25 26 25 26 26 7 27 27 10 11 11 9 12 12 14 28 28 13 29 29 14 15 15 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 120.6715 113.6524 109.9026 109.1261 109.1101 108.9846 105.7605 113.533 109.6849 108.9895 109.6982 109.0133 105.6131 113.3563 108.9641 109.9192 110.0411 108.7768 105.4869 113.1518 108.9819 110.0173 108.9736 109.6203 105.8262 124.0101 114.9502 120.8633 113.1601 109.7595 109.0866 109.2995 109.7888 105.4594 124.595 120.4818 114.9194 126.2735 116.5077 117.2061 129.1395 109.3704 121.4781 122.0305 118.4454 119.5242 119.893 118.3834 121.7236 119.4398 120.842 119.7179 119.949 120.2346 119.8164 111.1275 111.1813 112.8033 107.2383 107.1037 107.1004 110.4392 101.6301 110.4902 111.1023 111.4673 111.3178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 10 10 10 4 4 4 17 17 17 18 18 18 3 3 3 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 21 21 22 22 3 3 3 23 23 23 24 24 24 4 4 9 9 4 4 8 8 5 5 25 25 26 26 6 6 11 11 6 6 10 10 1 1 9 9 9 9 28 28 10 10 29 29 12 12 15 15 12 12 12 14 14 14 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 10 10 16 16 16 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 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 15 9 12 34 35 36 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 9 8 9 8 9 8 25 26 8 25 26 8 25 26 7 27 7 27 10 11 10 11 6 27 6 27 6 27 1 12 1 12 14 28 14 28 13 29 13 29 13 30 13 30 14 15 14 15 11 30 11 30 31 32 33 31 32 33 10.8686 -170.3977 -65.1771 176.8547 58.6164 68.6807 -54.4303 -169.6068 -53.9132 -177.0242 67.7993 -169.4634 67.4256 -47.7509 -77.123 159.9825 44.8426 45.9063 -76.9882 167.8719 160.9426 38.0481 -77.0919 -69.6296 168.9691 53.3581 53.4741 -67.9272 176.4618 168.6712 47.2699 -68.3411 61.0226 -123.782 -176.6793 -1.484 -61.5779 113.6175 78.4406 -43.9463 -159.0342 -160.1534 77.4596 -37.6282 -44.7665 -167.1535 77.7586 -1.5176 177.739 -176.442 2.8146 97.7016 -80.9579 -86.9378 94.4026 -59.585 121.1214 63.0579 -116.2357 178.2813 -1.0122 0.5905 -178.0088 179.2417 0.6425 178.3815 -1.6052 -0.4034 179.6098 -179.1946 0.8615 -0.3462 179.7099 -0.135 179.8795 179.8516 -0.1339 -0.2117 -179.9993 179.7302 -0.0574 0.4478 -179.5666 -179.7622 0.2234 119.3385 -121.2907 -0.959 -60.4485 58.9223 179.2539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8640 LenP2D= 28632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.51D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 63 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00316 0.00381 0.00486 0.00514 0.00570 0.00802 0.01250 0.01444 0.01609 0.01766 0.01869 0.01972 0.02097 0.02125 0.02177 0.02257 0.02596 0.02719 0.03002 0.03165 0.03890 0.04438 0.04576 0.04681 0.04788 0.05195 0.05623 0.06092 0.06833 0.07221 0.07246 0.07386 0.08563 0.08590 0.08795 0.09524 0.09673 0.09736 0.10403 0.10816 0.12233 0.12370 0.14217 0.14649 0.15138 0.15659 0.15842 0.15925 0.15976 0.16034 0.16132 0.16246 0.16648 0.17672 0.20990 0.21163 0.22239 0.22523 0.23090 0.23903 0.24450 0.25014 0.26696 0.27033 0.28424 0.28716 0.29567 0.29722 0.31821 0.32183 0.32212 0.32521 0.32573 0.32680 0.32788 0.32824 0.32833 0.32902 0.33023 0.33071 0.33200 0.33716 0.33893 0.34008 0.34248 0.34335 0.34664 0.34983 0.35190 0.35307 0.35576 0.36164 0.39154 0.41057 0.42319 0.44347 0.45178 0.46819 0.48708 0.49879 0.56522 RFO step: Lambda=-1.20137622D-08. 1 2 3 0.00121896 0.00000226 0.00000000 0.00000218 0.00000003 0.00000003 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 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 2.69211 2.78402 2.92453 2.94102 2.09569 2.09560 2.92267 2.09947 2.09574 2.89706 2.08745 2.10023 2.93956 2.09541 2.09498 2.58582 2.83067 2.87094 2.10212 2.08970 2.07207 2.70592 2.69022 2.66456 2.66545 2.07092 2.67661 2.07153 2.67732 2.86963 2.07214 2.09276 2.08609 2.08836 2.09386 2.08119 2.09163 1.99710 2.00557 1.91737 1.88370 1.90546 1.88746 1.85834 2.01813 1.89346 1.89654 1.89530 1.89921 1.85444 1.99525 1.88523 1.88455 1.91154 1.92145 1.86071 1.99218 1.89070 1.91684 1.89424 1.90341 1.86189 2.11431 2.05998 2.10850 2.00060 1.88403 1.90038 1.92317 1.89614 1.85387 2.18416 2.05936 2.03964 2.16645 2.09408 2.02210 2.13470 2.02499 2.12309 2.13904 2.07311 2.07038 2.12230 2.05305 2.10783 2.04999 2.11152 2.12161 2.10945 2.08596 2.08771 1.93863 1.94516 1.94733 1.87520 1.86865 1.88536 1.92753 1.84577 1.94123 1.91767 1.91478 1.91585 -1.31298 1.85878 -1.06097 -3.13482 1.06940 1.11488 -1.01839 -3.02748 -1.04159 3.10833 1.09924 -3.06104 1.08888 -0.92021 -1.35762 2.79308 0.78713 0.80517 -1.32732 2.94991 2.82036 0.68787 -1.31808 -1.09770 3.07321 1.04588 1.03459 -1.07769 -3.10502 3.04608 0.93380 -1.09353 1.07843 -2.09296 -3.08671 0.02509 -1.04618 2.06562 1.32402 -0.82620 -2.83165 -2.84885 1.28411 -0.72133 -0.82685 -2.97708 1.30067 -0.00116 -3.13451 -3.11214 0.03769 2.48671 -0.69224 -0.68457 2.41967 -1.07685 2.05659 1.05222 -2.09753 3.07651 -0.07323 -0.02615 3.08359 -3.13179 -0.02204 -3.08358 0.01852 0.02365 3.12575 3.11235 -0.02524 0.00071 -3.13689 -0.00377 3.12619 -3.10594 0.02402 0.01981 -3.11016 -3.12591 0.02731 -0.01830 3.13494 3.11160 -0.01835 1.35037 -2.84244 -0.73319 -1.77912 0.31126 2.42051 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00000 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0.00001 0.00016 -0.00002 -0.00006 -0.00008 -0.00003 0.00002 0.00009 -0.00009 0.00001 0.00009 -0.00002 -0.00006 0.00008 -0.00009 0.00001 0.00005 -0.00005 -0.00001 0.00005 -0.00008 0.00004 -0.00005 -0.00005 0.00010 0.00000 0.00001 -0.00001 -0.00005 -0.00002 0.00000 0.00008 -0.00005 0.00004 -0.00001 -0.00005 0.00003 0.00005 -0.00002 -0.00001 0.00071 0.00060 -0.00011 -0.00014 -0.00012 0.00017 0.00023 0.00018 0.00021 0.00026 0.00022 0.00013 0.00019 0.00014 -0.00001 0.00002 0.00015 0.00001 0.00003 0.00017 0.00001 0.00004 0.00017 -0.00004 0.00003 -0.00004 -0.00010 -0.00003 -0.00010 -0.00004 0.00002 -0.00005 -0.00029 -0.00062 -0.00040 -0.00072 -0.00046 -0.00079 -0.00017 -0.00016 -0.00014 -0.00019 -0.00018 -0.00017 -0.00017 -0.00016 -0.00014 0.00016 -0.00030 0.00049 0.00003 0.00067 0.00066 0.00035 0.00034 0.00011 0.00056 0.00014 0.00059 0.00010 0.00055 0.00006 0.00018 0.00007 0.00019 -0.00005 -0.00015 -0.00005 -0.00016 -0.00003 -0.00013 -0.00014 -0.00025 -0.00014 0.00004 -0.00004 0.00014 -0.00005 -0.00017 0.00005 -0.00006 0.00019 0.00001 0.00031 0.00013 -0.00455 -0.00450 -0.00447 -0.00468 -0.00462 -0.00459 2.69208 2.78392 2.92453 2.94108 2.09566 2.09560 2.92265 2.09947 2.09574 2.89702 2.08746 2.10022 2.93954 2.09541 2.09497 2.58587 2.83056 2.87089 2.10212 2.08970 2.07207 2.70593 2.69025 2.66455 2.66545 2.07092 2.67659 2.07154 2.67733 2.86961 2.07214 2.09277 2.08604 2.08839 2.09385 2.08117 2.09167 1.99718 2.00558 1.91741 1.88369 1.90540 1.88742 1.85838 2.01807 1.89344 1.89656 1.89530 1.89924 1.85447 1.99536 1.88508 1.88460 1.91155 1.92149 1.86063 1.99218 1.89071 1.91685 1.89418 1.90340 1.86194 2.11427 2.06001 2.10851 2.00076 1.88402 1.90032 1.92309 1.89611 1.85389 2.18425 2.05926 2.03965 2.16654 2.09406 2.02203 2.13478 2.02490 2.12311 2.13909 2.07306 2.07038 2.12235 2.05296 2.10787 2.04995 2.11147 2.12171 2.10945 2.08597 2.08771 1.93858 1.94513 1.94734 1.87528 1.86861 1.88539 1.92753 1.84572 1.94127 1.91771 1.91476 1.91584 -1.31227 1.85937 -1.06108 -3.13495 1.06927 1.11505 -1.01817 -3.02730 -1.04138 3.10859 1.09946 -3.06090 1.08907 -0.92007 -1.35763 2.79310 0.78728 0.80517 -1.32729 2.95008 2.82037 0.68791 -1.31791 -1.09774 3.07323 1.04584 1.03449 -1.07772 -3.10512 3.04603 0.93381 -1.09358 1.07813 -2.09357 -3.08711 0.02437 -1.04665 2.06484 1.32386 -0.82636 -2.83178 -2.84904 1.28393 -0.72150 -0.82702 -2.97724 1.30053 -0.00101 -3.13482 -3.11165 0.03772 2.48738 -0.69157 -0.68422 2.42001 -1.07674 2.05715 1.05236 -2.09694 3.07661 -0.07269 -0.02609 3.08378 -3.13172 -0.02185 -3.08363 0.01837 0.02359 3.12560 3.11232 -0.02538 0.00057 -3.13713 -0.00391 3.12622 -3.10597 0.02416 0.01976 -3.11033 -3.12585 0.02725 -0.01811 3.13495 3.11190 -0.01822 1.34581 -2.84694 -0.73765 -1.78379 0.30664 2.41592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.008702 0.001219 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.509459e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 16 10 16 3 4 17 18 5 19 20 6 21 22 7 23 24 8 9 8 25 26 27 10 11 12 14 28 13 29 14 15 30 31 32 33 34 35 36 1.4246 1.4732 1.5476 1.5563 1.109 1.1089 1.5466 1.111 1.109 1.5331 1.1046 1.1114 1.5555 1.1088 1.1086 1.3684 1.4979 1.5192 1.1124 1.1058 1.0965 1.4319 1.4236 1.41 1.4105 1.0959 1.4164 1.0962 1.4168 1.5185 1.0965 1.1074 1.1039 1.1051 1.108 1.1013 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 3 3 3 4 4 17 2 2 2 5 5 19 2 2 2 6 6 21 3 3 3 7 7 23 4 4 8 5 5 5 8 8 25 6 6 7 6 6 10 1 1 9 9 9 14 10 10 13 12 12 14 11 11 13 13 13 13 31 31 32 1 1 1 34 34 35 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 9 9 8 25 26 25 26 26 7 27 27 10 11 11 9 12 12 14 28 28 13 29 29 14 15 15 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 114.4255 114.9108 109.857 107.9279 109.1747 108.1433 106.4749 115.6301 108.487 108.664 108.5926 108.8167 106.2515 114.3195 108.0157 107.9768 109.5234 110.0911 106.6105 114.1433 108.3292 109.827 108.5319 109.0573 106.6785 121.1412 118.0282 120.8083 114.626 107.9472 108.8835 110.1897 108.6406 106.219 125.1434 117.9924 116.8626 124.1285 119.9819 115.8577 122.3091 116.0234 121.6443 122.558 118.7803 118.6241 121.5987 117.6309 120.77 117.456 120.9812 121.5593 120.8625 119.517 119.6172 111.0755 111.4492 111.5739 107.4409 107.066 108.023 110.4394 105.7546 111.2243 109.8744 109.7087 109.7701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 10 10 10 4 4 4 17 17 17 18 18 18 3 3 3 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 21 21 22 22 3 3 3 23 23 23 24 24 24 4 4 9 9 4 4 8 8 5 5 25 25 26 26 6 6 11 11 6 6 10 10 1 1 9 9 9 9 28 28 10 10 29 29 12 12 15 15 12 12 12 14 14 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 16 16 16 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 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 9 12 34 35 36 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 9 8 9 8 9 8 25 26 8 25 26 8 25 26 7 27 7 27 10 11 10 11 6 27 6 27 6 27 1 12 1 12 14 28 14 28 13 29 13 29 13 30 13 30 14 15 14 15 11 30 11 30 31 32 33 31 32 -75.2283 106.5001 -60.789 -179.6117 61.2718 63.8777 -58.3497 -173.4621 -59.6785 178.0941 62.9816 -175.3845 62.3881 -52.7243 -77.7856 160.0319 45.099 46.1328 -76.0497 169.0174 161.5948 39.4123 -75.5205 -62.8936 176.0818 59.9244 59.2776 -61.747 -177.9044 174.5272 53.5026 -62.6548 61.7893 -119.9175 -176.8557 1.4376 -59.9418 118.3515 75.861 -47.338 -162.2413 -163.2269 73.5741 -41.3292 -47.3749 -170.5739 74.5228 -0.0665 -179.5944 -178.3124 2.1597 142.4778 -39.6624 -39.223 138.6368 -61.6988 117.8339 60.2877 -120.1796 176.2712 -4.196 -1.4985 176.6769 -179.4385 -1.263 -176.6764 1.0611 1.355 179.0924 178.3245 -1.4464 0.0405 -179.7304 -0.2162 179.1172 -177.957 1.3764 1.135 -178.1988 -179.1012 1.5649 -1.0485 179.6187 178.2813 -1.0515 77.3703 -162.8597 -42.0085 -101.936 17.834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.15989999999994 AuxInfo=1/0/N:15,16,5,3,7,2,8,4,14,11,12,13,6,9,10,1/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:36OCCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s6;s1s9;s9;s10;s12;s11s13;s13;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.250332 0.000000 5.289199 1.532920 0.000000 3.954220 1.534786 2.567715 0.000000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13226 0.85941 0.94193 0.88548 1.06637 1.09203 1.30031 0.22310 0.29209 0.46755 1.17428 0.81416 0.72370 0.63153 0.86616 0.88666 0.90622 0.05718 0.14022 0.19066 1.17430 0.81424 0.72604 0.61494 0.88088 0.91143 0.86766 0.13853 0.18796 0.07215 1.17425 0.81412 0.72260 0.66952 0.90519 0.89256 0.88576 0.13979 0.16223 0.17865 1.17430 0.81422 0.72563 0.62068 0.90336 0.88744 0.86782 0.16143 0.16596 0.06951 1.17434 0.81378 0.75105 0.41104 0.89846 0.78817 0.91616 -0.13444 0.18966 -0.12379 1.17425 0.81421 0.72460 0.63329 0.87417 0.89436 0.91396 0.09443 0.17155 0.17434 1.17438 0.81399 0.74654 0.53129 0.89612 0.78451 0.93317 0.07612 0.25574 0.15089 1.17424 0.81384 0.74420 0.42293 0.91285 0.90476 0.82696 -0.07844 -0.11956 0.25658 1.17441 0.81375 0.77173 0.34254 0.92774 0.80613 0.81802 -0.03004 0.02758 0.20167 1.17438 0.81393 0.75361 0.52853 0.93234 0.92455 0.76544 0.05103 0.15227 0.24748 1.17432 0.81395 0.74757 0.55923 0.90518 0.94230 0.79616 0.20637 0.18158 0.25641 1.17438 0.81401 0.75921 0.36083 0.90906 0.92672 0.75902 -0.13393 -0.27594 0.20313 1.17432 0.81404 0.74655 0.54135 0.92538 0.92535 0.79273 0.09740 0.13563 0.25702 1.17416 0.81429 0.72475 0.72341 0.88579 0.93715 0.92603 0.15235 0.26376 0.22710 1.17432 0.81414 0.75006 0.69525 0.72369 0.96307 0.96327 0.06259 0.20405 0.19009 0.51865 0.29315 0.51567 0.27579 0.51435 0.29582 0.51584 0.27815 0.51236 0.25929 0.50964 0.28137 0.51598 0.28001 0.51571 0.27860 0.50942 0.28581 0.51509 0.28235 0.52073 0.22589 0.51870 0.24419 0.51567 0.22163 0.52084 0.24599 0.51096 0.26106 0.51109 0.26142 0.51420 0.25850 0.52019 0.26336 0.51719 0.25602 0.51864 0.23583 1.8398 0.4318 0.0989 1.8924 -89.3043 -94.6948 -97.6664 -2.9910 0.5964 -1.2150 4.5842 -0.8063 -3.7779 -2.9910 0.5964 -1.2150 -27.6469 19.8261 -14.3672 2.9545 10.4176 -6.9457 9.4316 3.9266 -4.7717 -0.8004 -4185.0198 -850.2723 -516.9870 46.8724 -32.3968 22.6038 -12.4706 -40.3767 -13.7338 -850.1563 -823.1812 -251.1608 2.8090 -17.6746 14.9070 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 0 196.15989999999994 AuxInfo=1/0/N:15,16,5,3,7,2,8,4,14,11,12,13,6,9,10,1/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:36OCCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s6;s1s9;s9;s10;s12;s11s13;s13;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.905366 0.000000 5.527201 1.547596 0.000000 4.398515 1.556322 2.616523 0.000000 4.859772 2.618729 1.546610 3.233074 0.000000 3.034135 2.595684 3.339911 1.533058 3.237867 0.000000 4.317692 3.208186 2.603803 3.036488 1.555547 2.563934 0.000000 3.002882 3.180637 3.302432 2.528316 2.587912 1.368357 1.519235 0.000000 2.502092 3.729931 4.734547 2.598507 4.641723 1.497926 3.931171 2.493142 0.000000 1.424603 4.714072 5.624876 3.861509 5.269142 2.588618 4.599532 3.104932 1.431911 0.000000 3.754403 4.397145 5.573371 3.060389 5.746609 2.530163 5.009272 3.680521 1.423606 2.419739 0.000000 2.404218 5.948549 6.973959 5.024577 6.677489 3.875938 5.975880 4.465482 2.481346 1.410023 2.793859 0.000000 3.727538 6.403254 7.575580 5.294797 7.492442 4.399461 6.736565 5.232581 2.903441 2.467233 2.459062 1.416399 0.000000 4.230746 5.705117 6.936221 4.443583 7.064097 3.842995 6.300412 4.887972 2.485430 2.809102 1.410495 2.421552 1.416778 0.000000 4.954675 7.876396 9.082447 6.779268 8.996368 5.916905 8.224274 6.713451 4.421594 3.858513 3.858376 2.554702 1.518542 2.562279 0.000000 1.473238 4.478185 5.095490 4.439427 4.538991 3.410685 4.490075 3.453161 3.204887 2.436320 4.468982 3.377219 4.629541 5.049841 5.833399 0.000000 4.358480 1.108991 2.188803 2.187641 2.879060 2.744630 3.587237 3.323887 3.617863 4.318438 4.444105 5.519371 6.113928 5.623143 7.548734 3.668999 0.000000 5.855529 1.108946 2.163648 2.174111 3.540308 3.503142 4.215197 4.235094 4.476497 5.531230 4.879107 6.657119 6.949837 6.130156 8.368119 5.367588 1.776840 0.000000 6.279830 2.172497 1.110992 2.841111 2.173017 3.749364 2.834309 3.712074 5.188837 6.241527 5.853165 7.569038 8.041939 7.255388 9.549781 6.026278 3.094801 2.493201 0.000000 6.232722 2.173356 1.109019 3.547790 2.174486 4.321593 3.540897 4.288714 5.638197 6.432908 6.484213 7.763588 8.405648 7.809747 9.892218 5.574502 2.528033 2.430895 1.775908 0.000000 4.731434 2.169271 3.513804 1.104628 4.286315 2.168490 4.119555 3.420806 2.621384 3.924687 2.614715 4.860848 4.880903 3.886453 6.287934 4.776871 2.605324 2.352824 3.711945 4.303258 0.000000 5.208674 2.173709 2.738878 1.111395 3.391584 2.180837 3.003910 2.848494 3.317567 4.656019 3.585283 5.794835 5.960956 4.979559 7.423605 5.394945 3.084250 2.590260 2.513420 3.740422 1.776881 0.000000 5.789593 3.544474 2.167986 4.237161 1.108845 4.290938 2.178462 3.499981 5.707765 6.299694 6.805678 7.709474 8.554874 8.131489 10.054886 5.451991 3.852176 4.322308 2.495569 2.443685 5.297249 4.225188 0.000000 4.309778 2.880072 2.187268 3.615306 1.108614 3.378610 2.185153 2.747864 4.580811 4.939167 5.821126 6.323851 7.281521 7.038370 8.746924 3.748632 2.696907 3.846498 3.094418 2.526610 4.569334 4.062791 1.778812 0.000000 5.161304 3.388166 2.737336 3.023594 2.173372 2.902494 1.112395 2.170720 4.301103 5.205427 5.130616 6.527018 7.099885 6.470786 8.584098 5.440381 4.056971 4.225791 2.514194 3.740884 4.077237 2.584073 2.581063 3.084597 0.000000 4.569244 4.266532 3.518736 4.112526 2.180829 3.430343 1.105823 2.145899 4.632696 5.071775 5.776882 6.406065 7.275632 6.981019 8.713391 4.834366 4.540597 5.283033 3.727233 4.319926 5.177309 4.054202 2.383728 2.604829 1.774100 0.000000 2.442251 4.189392 4.303775 3.515668 3.367335 2.117337 2.239594 1.096490 2.669569 2.804150 3.929962 4.071583 5.000810 4.919925 6.397018 3.217614 4.160062 5.256927 4.758912 5.226195 4.284082 3.872048 4.162738 3.307489 2.971018 2.370325 0.000000 4.661931 4.192526 5.361752 2.750558 5.748334 2.720800 5.037591 3.928280 2.174820 3.419407 1.095882 3.889335 3.439526 2.161355 4.722038 5.273383 4.484768 4.508291 5.456970 6.289016 2.158379 3.021065 6.764993 6.006247 4.935385 5.899750 4.399924 0.000000 2.562294 6.751070 7.700977 5.957249 7.270884 4.736798 6.611321 5.137965 3.453119 2.150236 3.889379 1.096204 2.190095 3.428543 2.782445 3.465412 6.209299 7.501255 8.373007 8.433472 5.857201 6.761551 8.260259 6.790812 7.269299 6.916137 4.581539 4.985018 0.000000 5.327217 6.379801 7.656642 5.076687 7.914940 4.700936 7.144953 5.798733 3.467151 3.905507 2.171609 3.421374 2.178340 1.096530 2.774533 6.116995 6.390675 6.664051 7.875923 8.527420 4.375406 5.487969 8.972875 7.968129 7.191956 7.863669 5.897923 2.475849 4.347817 0.000000 5.281470 8.539524 9.643846 7.361367 9.428168 6.369663 8.512503 7.009980 4.912262 4.288986 4.412695 2.999059 2.177581 3.179271 1.107440 6.344317 8.264063 9.105903 10.068007 10.510728 6.969007 7.916314 10.446591 9.209245 8.851506 8.892110 6.565694 5.258406 3.067973 3.356419 0.000000 5.847856 8.207765 9.498703 7.071722 9.567940 6.407960 8.821529 7.339987 4.942058 4.636496 4.094257 3.456049 2.179584 2.692024 1.103913 6.649839 7.949095 8.573901 9.898543 10.302825 6.436978 7.661992 10.643973 9.388974 9.082733 9.395293 7.146183 4.770526 3.823794 2.462307 1.782659 0.000000 5.048955 8.253929 9.473887 7.312807 9.358683 6.430029 8.705627 7.191957 4.944033 4.153934 4.580161 2.778463 2.182054 3.389248 1.105111 5.756337 7.787217 8.748659 10.044249 10.205466 6.832635 8.065809 10.419137 8.985727 9.175024 9.171982 6.831765 5.508504 2.646518 3.694517 1.779332 1.787398 0.000000 2.130317 5.002879 5.821286 4.988342 5.462196 4.108341 5.500744 4.406714 3.618494 2.728530 4.661165 3.277870 4.447781 5.008716 5.486819 1.108021 4.088169 5.745670 6.775310 6.217689 5.106360 6.024365 6.400300 4.657328 6.401740 5.915521 4.216212 5.524398 3.232312 6.023663 6.112030 6.267514 5.236107 0.000000 2.065044 5.111565 5.452696 5.230453 4.655471 4.175690 4.690641 3.888282 4.153667 3.336402 5.478480 4.220379 5.557081 6.062701 6.688234 1.101317 4.300170 6.048547 6.418544 5.836002 5.703781 6.115463 5.408616 3.732081 5.740427 4.815403 3.508918 6.269766 4.112585 7.144395 7.103791 7.572348 6.549088 1.808397 0.000000 2.139202 3.414606 4.049835 3.576772 3.662991 2.806991 3.830567 2.957406 2.992629 2.743534 4.264036 3.905360 4.977692 5.095605 6.312571 1.106843 2.579415 4.303474 5.011417 4.503516 3.988808 4.555929 4.630184 2.912460 4.738318 4.357038 3.078989 4.882746 4.246155 6.115813 6.898731 7.011725 6.348185 1.811075 1.806277 0.000000 1.0744446 0.2979729 0.2630480 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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8596 LenP2D= 28281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.98D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -657.542930922740 -657.646188295317 -0.103257372576 -657.853830712793 -0.207642417477 -657.858156318056 -0.004325605263 -657.869649885402 -0.011493567346 -657.870525267903 -0.000875382501 -657.870540726643 -0.000015458740 -657.870556051304 -0.000015324661 -657.870519262940 0.000036788364 -657.870519596297 -0.000000333357 -657.870520051261 -0.000000454964 -657.870520240569 -0.000000189308 -657.870520277387 -0.000000036817 -657.870520279400 -0.000000002014 -657.870520279633 -0.000000000233 -657.870520279630 0.000000000004 -657.870520279638 -0.000000000009 -657.870520280 17 6.551835424534e+02 -3.739882943392e+03 1.321658328712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.23835784e-01 1.69902680e-01 3.88919699e-02 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003923140 -0.012762750 -0.001835901 0.004165583 -0.001213968 -0.010942898 0.006909662 -0.006743272 -0.004123778 -0.001270455 0.006007803 -0.010101053 0.010398238 -0.000434934 0.002972281 -0.010800435 0.001419315 -0.005510434 0.007052450 0.004159970 0.009012423 0.006574544 0.003257057 0.015721881 0.001277675 0.000516847 0.004812871 -0.018076855 -0.003119611 -0.001902574 0.001934337 0.006938991 -0.000872940 0.002188605 0.008232180 0.000478762 -0.006546629 0.000182252 -0.000681010 -0.003917653 0.002308796 -0.000496871 -0.011869472 -0.000632977 -0.000770044 -0.003165468 -0.012128958 -0.004628455 0.006645551 0.007045901 -0.004352460 0.000592764 0.000972498 -0.000421981 -0.000542550 0.001614900 0.000519271 0.000144309 -0.000982865 -0.000287354 0.000410344 -0.000701226 0.003868765 0.003458611 -0.000042706 -0.001597671 0.000977304 0.000861263 -0.000214195 -0.000354016 -0.000747129 0.000073426 0.002785609 -0.000137341 -0.001438553 -0.001550369 -0.000194979 -0.001031433 -0.007117001 -0.001538208 0.001887901 0.002599273 0.002245287 0.000641254 -0.001207309 -0.003777177 -0.000210030 -0.003949810 0.005942526 0.000437386 -0.002724546 0.002571345 0.003246611 -0.002116081 0.003132351 -0.003133448 -0.000116435 -0.004035673 -0.000338200 -0.000018477 -0.005026472 0.005924395 0.007544157 -0.003766845 0.000878000 0.005761407 0.000577809 0.004416056 0.018076855 0.005010549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -657.890289901935 -657.890298608163 -0.000008706228 -657.890298589877 0.000000018285 -657.890298614189 -0.000000024311 -657.890298614986 -0.000000000797 -657.890298615130 -0.000000000144 -657.890298615166 -0.000000000037 -657.890298615165 0.000000000001 -657.890298615 8 6.543600519204e+02 -3.697692024810e+03 1.301175894231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 1.13233 0.85942 0.93987 0.91895 1.24623 1.06355 1.11723 0.38215 0.25689 0.38735 1.17432 0.81421 0.72447 0.62870 0.86111 0.89371 0.88971 0.06905 0.16764 0.17002 1.17433 0.81426 0.72562 0.61972 0.87499 0.90482 0.86744 0.14268 0.17610 0.08400 1.17427 0.81414 0.71966 0.69507 0.89939 0.88776 0.88380 0.13731 0.16019 0.17991 1.17433 0.81424 0.72557 0.62268 0.89649 0.88784 0.86008 0.14992 0.18369 0.06881 1.17440 0.81388 0.74901 0.43361 0.88159 0.79955 0.89502 -0.12892 0.18304 -0.12159 1.17428 0.81422 0.72326 0.65029 0.86395 0.89946 0.90571 0.09892 0.18536 0.15117 1.17442 0.81399 0.74650 0.58411 0.89155 0.78124 0.91184 0.06087 0.20637 0.16457 1.17435 0.81383 0.74955 0.47716 0.90880 0.87610 0.81543 -0.08287 -0.10094 0.15868 1.17446 0.81379 0.76511 0.37883 0.91253 0.81313 0.79735 0.00254 0.04487 0.15113 1.17438 0.81397 0.75078 0.55378 0.92217 0.89026 0.79921 0.05832 0.17437 0.23282 1.17435 0.81395 0.74691 0.57765 0.91106 0.90320 0.81335 0.13487 0.19290 0.24163 1.17442 0.81404 0.75780 0.38792 0.89882 0.88120 0.79113 -0.12785 -0.16297 0.10116 1.17438 0.81404 0.74873 0.55749 0.91773 0.88872 0.80965 0.14716 0.15793 0.23454 1.17420 0.81432 0.72340 0.73032 0.87207 0.93191 0.92661 0.15264 0.24772 0.23993 1.17438 0.81429 0.74607 0.68830 0.90237 0.84711 0.87439 0.16694 0.14358 0.16377 0.51354 0.28933 0.51525 0.28424 0.51337 0.30104 0.51506 0.28352 0.51640 0.27092 0.50990 0.29442 0.51523 0.28587 0.51337 0.28547 0.50885 0.29040 0.51542 0.28345 0.51441 0.22389 0.51783 0.25115 0.51220 0.23684 0.51672 0.25521 0.50696 0.25772 0.51098 0.26638 0.50940 0.26503 0.51293 0.27097 0.51418 0.25618 0.51202 0.26218 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.303963 -0.392947 -0.383960 -0.551505 -0.383645 0.320406 -0.466619 -0.335465 0.209919 0.146282 -0.370049 -0.509866 0.484321 -0.450364 -0.813112 -0.521190 0.197133 0.200503 0.185585 0.201426 0.212677 0.195681 0.198906 0.201153 0.200747 0.201134 0.261701 0.231019 0.250951 0.228073 0.235325 0.222643 0.225568 0.216092 0.229642 0.225798 0.00000 2.46862704e-01 -9.48290359e-02 -6.09893175e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6275 -0.2410 -1.5502 1.6896 -86.6574 -91.7584 -100.3547 -0.6076 1.7978 -0.8735 6.2661 1.1651 -7.4312 -0.6076 1.7978 -0.8735 -41.3930 -6.2353 -38.1257 -3.5251 4.6319 -10.0297 5.9903 6.6528 -21.1609 1.9984 -4295.6046 -828.7296 -643.3597 0.2294 -7.1417 -4.3374 115.1794 -8.7740 134.6076 -878.7186 -855.1271 -264.2664 27.4800 12.1757 -11.1932 0 -657.8902986 3.762E-9 1.069E-5 4.6586918,0.8662224,-5.5249142,-0.4517009,1.3366199,-0.649434 C01 [X(C15H20O1)] 0.2468627 -0.094829 -0.6098932 @ -0.000007242 -0.000010728 -0.000010759 0.000004946 -0.000013799 -0.000011329 0.000007611 0.000000827 0.000005359 0.000003778 0.000006027 0.000037562 0.000004048 -0.000006000 0.000000913 -0.000039504 -0.000009891 -0.000025344 -0.000009518 -0.000000693 0.000003656 0.000026775 -0.000010143 0.000007561 0.000036272 -0.000009878 0.000012861 0.000018318 0.000005852 0.000009649 -0.000026368 0.000002182 -0.000007338 -0.000017724 0.000017144 -0.000014864 -0.000010701 -0.000011646 0.000001571 0.000024328 0.000014789 0.000002460 -0.000005275 -0.000005830 -0.000026808 -0.000012533 -0.000003376 0.000005395 -0.000000390 0.000008881 0.000002438 0.000004062 0.000005060 0.000005987 -0.000001661 -0.000000231 0.000008069 0.000000851 0.000000296 0.000003725 0.000003094 0.000003551 -0.000002301 -0.000003931 0.000001625 -0.000001174 -0.000001638 0.000001683 0.000004781 -0.000003803 -0.000000038 0.000001487 -0.000003885 -0.000004954 0.000003478 -0.000003063 -0.000008364 0.000000782 -0.000006259 0.000002993 -0.000000263 0.000007011 0.000002042 0.000005602 0.000001565 -0.000007506 -0.000008232 0.000000112 0.000001347 -0.000003041 0.000001258 0.000002900 0.000004605 0.000007525 0.000003518 0.000002871 0.000002251 0.000003006 -0.000002036 -0.000001092 0.000005911 -0.000006873 -0.000004839 0.000006788 -0.000002844 0.000005624 0.000006653 -0.000007607 196.15989999999994 AuxInfo=1/0/N:15,16,5,3,7,2,8,4,14,11,12,13,6,9,10,1/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:36OCCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s6;s1s9;s9;s10;s12;s11s13;s13;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000284302 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:15,16,5,3,7,2,8,4,14,11,12,13,6,9,10,1/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:36OCCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s6;s1s9;s9;s10;s12;s11s13;s13;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8502.inp" -scrdir="/scratch/" chk=000284302-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 000284302 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000394 0.000093 0.100418 0.019386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.280440e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1084.2657632128 200 464 200 59 59 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 36 36 36 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 0 196.15989999999994 AuxInfo=1/0/N:15,16,5,3,7,2,8,4,14,11,12,13,6,9,10,1/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:36OCCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s6;s1s9;s9;s10;s12;s11s13;s13;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.905366 0.000000 5.527201 1.547595 0.000000 4.398516 1.556323 2.616523 0.000000 4.859772 2.618728 1.546610 3.233073 0.000000 3.034135 2.595684 3.339911 1.533058 3.237867 0.000000 4.317692 3.208186 2.603804 3.036488 1.555546 2.563934 0.000000 3.002883 3.180637 3.302431 2.528316 2.587912 1.368357 1.519234 0.000000 2.502092 3.729931 4.734547 2.598507 4.641722 1.497926 3.931171 2.493142 0.000000 1.424603 4.714072 5.624876 3.861509 5.269142 2.588618 4.599531 3.104932 1.431910 0.000000 3.754404 4.397145 5.573371 3.060389 5.746609 2.530163 5.009272 3.680522 1.423606 2.419739 0.000000 2.404218 5.948549 6.973959 5.024577 6.677488 3.875938 5.975879 4.465482 2.481345 1.410023 2.793859 0.000000 3.727539 6.403254 7.575580 5.294797 7.492442 4.399461 6.736565 5.232581 2.903441 2.467234 2.459063 1.416400 0.000000 4.230746 5.705117 6.936221 4.443583 7.064097 3.842995 6.300412 4.887972 2.485430 2.809102 1.410495 2.421552 1.416777 0.000000 4.954675 7.876397 9.082447 6.779269 8.996368 5.916905 8.224274 6.713452 4.421594 3.858513 3.858377 2.554702 1.518542 2.562279 0.000000 1.473238 4.478185 5.095489 4.439427 4.538991 3.410685 4.490075 3.453160 3.204886 2.436320 4.468983 3.377219 4.629542 5.049841 5.833400 0.000000 4.358481 1.108991 2.188803 2.187641 2.879060 2.744631 3.587238 3.323887 3.617864 4.318438 4.444105 5.519371 6.113929 5.623143 7.548735 3.669000 0.000000 5.855529 1.108946 2.163648 2.174111 3.540309 3.503142 4.215197 4.235095 4.476497 5.531230 4.879107 6.657119 6.949837 6.130156 8.368119 5.367588 1.776839 0.000000 6.279830 2.172497 1.110992 2.841110 2.173017 3.749364 2.834309 3.712074 5.188837 6.241526 5.853164 7.569038 8.041939 7.255388 9.549781 6.026277 3.094800 2.493202 0.000000 6.232722 2.173355 1.109019 3.547789 2.174486 4.321593 3.540898 4.288714 5.638196 6.432908 6.484213 7.763587 8.405648 7.809747 9.892218 5.574502 2.528032 2.430895 1.775908 0.000000 4.731434 2.169271 3.513804 1.104629 4.286315 2.168490 4.119555 3.420806 2.621384 3.924687 2.614714 4.860848 4.880903 3.886453 6.287934 4.776871 2.605324 2.352824 3.711945 4.303257 0.000000 5.208675 2.173709 2.738878 1.111395 3.391583 2.180836 3.003910 2.848494 3.317567 4.656018 3.585283 5.794835 5.960957 4.979560 7.423605 5.394945 3.084250 2.590260 2.513420 3.740422 1.776881 0.000000 5.789593 3.544474 2.167986 4.237161 1.108845 4.290938 2.178462 3.499981 5.707766 6.299694 6.805678 7.709474 8.554875 8.131490 10.054887 5.451991 3.852176 4.322308 2.495569 2.443685 5.297249 4.225188 0.000000 4.309779 2.880072 2.187267 3.615306 1.108614 3.378610 2.185154 2.747864 4.580811 4.939167 5.821126 6.323851 7.281522 7.038371 8.746924 3.748632 2.696907 3.846498 3.094418 2.526610 4.569334 4.062791 1.778811 0.000000 5.161305 3.388167 2.737337 3.023594 2.173372 2.902494 1.112395 2.170720 4.301103 5.205427 5.130616 6.527018 7.099885 6.470787 8.584098 5.440381 4.056972 4.225792 2.514195 3.740885 4.077238 2.584073 2.581063 3.084598 0.000000 4.569244 4.266531 3.518736 4.112526 2.180828 3.430343 1.105823 2.145898 4.632696 5.071774 5.776882 6.406065 7.275632 6.981020 8.713392 4.834366 4.540597 5.283033 3.727233 4.319926 5.177309 4.054202 2.383728 2.604829 1.774100 0.000000 2.442251 4.189392 4.303775 3.515669 3.367334 2.117338 2.239593 1.096490 2.669569 2.804149 3.929963 4.071583 5.000811 4.919925 6.397018 3.217613 4.160063 5.256927 4.758912 5.226195 4.284082 3.872049 4.162739 3.307490 2.971018 2.370324 0.000000 4.661931 4.192526 5.361752 2.750558 5.748334 2.720800 5.037591 3.928280 2.174820 3.419406 1.095882 3.889335 3.439526 2.161356 4.722039 5.273383 4.484768 4.508290 5.456970 6.289015 2.158378 3.021065 6.764993 6.006247 4.935385 5.899750 4.399924 0.000000 2.562294 6.751070 7.700977 5.957249 7.270884 4.736798 6.611321 5.137966 3.453119 2.150236 3.889379 1.096204 2.190095 3.428543 2.782445 3.465412 6.209300 7.501255 8.373007 8.433472 5.857201 6.761551 8.260259 6.790812 7.269299 6.916137 4.581539 4.985018 0.000000 5.327217 6.379801 7.656641 5.076687 7.914940 4.700936 7.144953 5.798733 3.467151 3.905507 2.171609 3.421374 2.178339 1.096530 2.774533 6.116994 6.390675 6.664051 7.875922 8.527419 4.375406 5.487969 8.972875 7.968129 7.191956 7.863669 5.897923 2.475849 4.347817 0.000000 5.281470 8.539524 9.643846 7.361367 9.428168 6.369663 8.512503 7.009980 4.912262 4.288987 4.412695 2.999059 2.177581 3.179271 1.107440 6.344317 8.264063 9.105903 10.068006 10.510728 6.969007 7.916314 10.446591 9.209246 8.851506 8.892110 6.565694 5.258406 3.067973 3.356419 0.000000 5.847856 8.207765 9.498703 7.071722 9.567939 6.407959 8.821529 7.339987 4.942058 4.636496 4.094257 3.456049 2.179583 2.692023 1.103912 6.649839 7.949095 8.573900 9.898543 10.302825 6.436978 7.661992 10.643973 9.388974 9.082733 9.395293 7.146182 4.770526 3.823793 2.462307 1.782659 0.000000 5.048955 8.253929 9.473887 7.312807 9.358683 6.430029 8.705627 7.191958 4.944033 4.153934 4.580162 2.778463 2.182054 3.389248 1.105111 5.756337 7.787217 8.748659 10.044248 10.205466 6.832634 8.065809 10.419137 8.985728 9.175024 9.171982 6.831765 5.508504 2.646518 3.694517 1.779332 1.787398 0.000000 2.130317 5.002878 5.821286 4.988342 5.462196 4.108341 5.500744 4.406714 3.618494 2.728531 4.661165 3.277870 4.447782 5.008716 5.486819 1.108022 4.088170 5.745670 6.775310 6.217689 5.106360 6.024365 6.400300 4.657329 6.401741 5.915521 4.216212 5.524398 3.232312 6.023663 6.112031 6.267513 5.236107 0.000000 2.065044 5.111564 5.452695 5.230452 4.655470 4.175690 4.690641 3.888281 4.153667 3.336403 5.478481 4.220379 5.557082 6.062701 6.688235 1.101317 4.300170 6.048547 6.418543 5.836001 5.703781 6.115462 5.408615 3.732081 5.740427 4.815402 3.508918 6.269766 4.112586 7.144395 7.103791 7.572348 6.549088 1.808398 0.000000 2.139202 3.414606 4.049834 3.576771 3.662991 2.806991 3.830567 2.957406 2.992629 2.743534 4.264036 3.905359 4.977693 5.095605 6.312571 1.106843 2.579415 4.303474 5.011417 4.503516 3.988808 4.555929 4.630184 2.912460 4.738319 4.357037 3.078989 4.882746 4.246155 6.115813 6.898731 7.011724 6.348185 1.811075 1.806276 0.000000 C15H20O 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 0 196.15989999999994 AuxInfo=1/0/N:15,16,5,3,7,2,8,4,14,11,12,13,6,9,10,1/CRV:7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:36OCCCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s6;s1s9;s9;s10;s12;s11s13;s13;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0744446 0.2979728 0.2630479 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= 9316 NPrTT= 46756 LenC2= 8596 LenP2D= 28281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.98D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -657.583324786842 -657.677797427579 -0.094472640737 -657.871149374473 -0.193351946894 -657.877709180311 -0.006559805838 -657.889308278174 -0.011599097863 -657.890359524227 -0.001051246053 -657.890410244181 -0.000050719954 -657.890422397144 -0.000012152963 -657.890262491674 0.000159905470 -657.890263063704 -0.000000572030 -657.890263205208 -0.000000141504 -657.890263595470 -0.000000390262 -657.890263618632 -0.000000023162 -657.890263619931 -0.000000001299 -657.890263620092 -0.000000000161 -657.890263620136 -0.000000000043 -657.890263620142 -0.000000000007 -657.890263620 17 6.543601654268e+02 -3.697692240414e+03 1.301176048154e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085764. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.32D-15 1.00D-09 XBig12= 4.08D+02 1.42D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.32D-15 1.00D-09 XBig12= 8.94D+01 2.30D+00. 108 vectors produced by pass 2 Test12= 8.32D-15 1.00D-09 XBig12= 3.28D-01 4.98D-02. 108 vectors produced by pass 3 Test12= 8.32D-15 1.00D-09 XBig12= 6.41D-05 7.71D-04. 52 vectors produced by pass 4 Test12= 8.32D-15 1.00D-09 XBig12= 7.52D-09 6.13D-06. 4 vectors produced by pass 5 Test12= 8.32D-15 1.00D-09 XBig12= 4.58D-13 4.73D-08. 2 vectors produced by pass 6 Test12= 8.32D-15 1.00D-09 XBig12= 4.20D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 490 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.252 10.384 157.333 -8.048 -1.773 113.098 375.597 26.967 310.734 -30.635 -11.831 191.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2408.200S 2018-03-30T03:02:57.000+02:00 -18.76565 -9.94911 -9.93459 -9.91049 -9.90888 -9.89978 -9.89846 -9.89541 -9.89365 -9.89114 -9.89048 -9.88957 -9.88883 -9.88876 -9.88805 -9.88352 -0.94005 -0.77385 -0.74513 -0.70782 -0.68017 -0.67445 -0.66888 -0.61882 -0.61425 -0.58213 -0.56534 -0.53486 -0.51417 -0.49696 -0.46734 -0.44339 -0.42887 -0.42309 -0.40415 -0.40032 -0.39246 -0.38026 -0.37673 -0.37247 -0.36738 -0.36649 -0.35332 -0.35173 -0.33858 -0.32383 -0.31666 -0.30941 -0.30437 -0.29841 -0.28463 -0.27884 -0.27655 -0.27162 -0.26384 -0.22966 -0.21671 -0.20294 -0.17824 -0.04688 -0.02915 0.00878 0.05596 0.07897 0.09367 0.09674 0.10346 0.10795 0.11121 0.11578 0.12072 0.12805 0.13881 0.14583 0.15024 0.15611 0.15779 0.16140 0.16271 0.17220 0.17470 0.17865 0.18187 0.18534 0.19263 0.19798 0.20299 0.21206 0.21869 0.22216 0.23806 0.24514 0.24630 0.25682 0.25830 0.27092 0.27409 0.28121 0.28521 0.29135 0.29588 0.30492 0.31010 0.31337 0.32584 0.32684 0.33725 0.34375 0.34774 0.35408 0.36588 0.38101 0.38388 0.39213 0.39591 0.40223 0.41378 0.41963 0.42392 0.42789 0.43852 0.44345 0.44896 0.45957 0.46610 0.46980 0.49703 0.50242 0.51036 0.52015 0.53289 0.54518 0.57543 0.58795 0.59845 0.60332 0.61996 0.62990 0.64081 0.66617 0.70103 0.73128 0.73662 0.75318 0.77715 0.82479 0.86022 0.87689 0.88872 0.90363 0.90850 0.93370 0.95522 0.96728 0.98348 0.98524 1.00199 1.01064 1.01531 1.02907 1.05842 1.07747 1.08797 1.09913 1.10511 1.11246 1.11921 1.13553 1.14396 1.15842 1.17445 1.19547 1.21309 1.23096 1.24953 1.27366 1.28275 1.30560 1.33265 1.39559 1.42033 1.45468 1.47428 1.75469 22.32360 22.50279 22.53722 22.54066 22.58615 22.60044 22.60991 22.64495 22.66371 22.67776 22.68738 22.70765 22.71605 22.76864 22.80201 41.57430 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.303997 -0.392461 -0.384033 -0.551907 -0.383533 0.320195 -0.466699 -0.335375 0.209940 0.146258 -0.370053 -0.509750 0.484462 -0.450453 -0.813131 -0.521077 0.197041 0.200424 0.185571 0.201392 0.212725 0.195748 0.198890 0.201132 0.200774 0.201174 0.261740 0.231007 0.250923 0.228088 0.235325 0.222643 0.225568 0.216065 0.229612 0.225770 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C C C C C C C C C -0.303997 0.005005 0.002930 -0.143433 0.016489 0.320195 -0.064751 -0.073634 0.209940 0.146258 -0.139047 -0.258827 0.484462 -0.222365 -0.129595 0.150371 0.00000 2.43026075e-01 -2.36645684e-01 5.71383322e-01 2.34251869e+02 1.03840048e+01 1.57332776e+02 -8.04819977e+00 -1.77302663e+00 1.13097833e+02 -18.1071 -1.6111 -0.0004 0.0004 0.0006 6.6770 43.3005 45.9107 51.4488 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.2279 45.1399 51.4153 76.5533 91.4663 132.9203 141.0871 149.9698 189.3535 194.6617 236.6682 277.0097 299.2356 314.0148 320.9918 339.5256 373.1946 419.7652 464.6697 475.6022 481.4408 554.1721 562.9764 592.5688 616.1008 696.0846 705.2922 752.1383 765.9488 812.8337 822.9052 848.4073 865.5428 878.5460 891.8931 896.7584 920.5620 953.3313 961.0204 969.0091 978.3737 1006.8954 1039.7450 1045.9091 1069.9230 1081.0232 1104.7900 1109.1791 1125.7630 1143.7838 1154.1322 1158.3791 1195.5774 1213.1768 1226.7996 1254.4537 1259.9859 1273.4830 1280.8402 1308.8498 1321.4217 1331.9187 1342.7328 1354.6410 1358.3765 1371.6573 1394.9771 1397.3006 1434.3255 1454.4263 1456.9543 1461.1228 1462.1769 1464.5686 1470.0256 1471.0309 1473.1374 1476.1199 1490.1909 1559.8856 1617.1213 1649.5724 2942.8256 2952.9489 2954.5737 2955.2595 2965.1955 2966.5188 2973.9580 3011.1298 3020.4227 3030.2420 3033.2820 3044.3964 3044.7319 3053.9261 3082.9886 3109.4473 3119.9888 3132.6882 3137.9137 3145.7495 2.8752 2.6670 1.2385 2.6276 3.0543 2.3537 1.9242 1.6029 2.4800 2.9624 3.6078 3.6014 3.1596 2.8068 2.4658 2.3344 3.9806 3.1220 3.3645 1.8253 3.3305 3.3036 3.9340 3.8213 3.5011 2.3160 6.1372 3.4491 2.8139 1.3710 1.4512 1.6078 1.7830 3.8336 2.1603 1.5727 2.8396 1.3847 2.2113 2.0106 2.3923 1.9084 2.1718 1.5504 2.0647 2.0080 1.8116 1.4245 1.8377 1.5006 1.4458 1.5532 1.1728 1.3253 1.7659 2.2726 1.1861 1.4891 1.5960 1.3685 1.3243 1.5435 2.1796 1.4918 1.4709 2.0327 2.0318 1.4404 1.2741 1.0833 1.0596 1.0919 1.0850 1.0959 1.0676 1.0763 1.0835 1.0940 3.0045 5.4517 6.8007 7.1190 1.0667 1.0604 1.0666 1.0320 1.0599 1.0632 1.0381 1.0966 1.1023 1.1011 1.0940 1.1033 1.0934 1.0958 1.0995 1.1006 1.0869 1.0912 1.0916 1.0959 0.0032 0.0032 0.0019 0.0091 0.0151 0.0245 0.0226 0.0212 0.0524 0.0661 0.1191 0.1628 0.1667 0.1631 0.1497 0.1586 0.3266 0.3241 0.4280 0.2433 0.4548 0.5978 0.7346 0.7906 0.7830 0.6612 1.7987 1.1496 0.9726 0.5337 0.5790 0.6819 0.7870 1.7434 1.0125 0.7452 1.4178 0.7415 1.2033 1.1123 1.3492 1.1399 1.3833 0.9993 1.3925 1.3825 1.3028 1.0326 1.3722 1.1567 1.1347 1.2279 0.9877 1.1493 1.5659 2.1071 1.1095 1.4228 1.5427 1.3812 1.3624 1.6132 2.3153 1.6129 1.5991 2.2533 2.3296 1.6569 1.5443 1.3502 1.3252 1.3734 1.3667 1.3850 1.3593 1.3722 1.3853 1.4044 3.9310 7.8157 10.4783 11.4133 5.4429 5.4480 5.4859 5.3102 5.4905 5.5128 5.4095 5.8581 5.9252 5.9571 5.9305 6.0246 5.9724 6.0214 6.1570 6.2698 6.2336 6.3092 6.3330 6.3896 0.8960 0.5529 0.2011 3.5164 2.3710 0.2503 2.1770 1.0716 1.5334 0.2521 0.6101 2.9655 1.3566 0.5615 2.3590 1.0753 2.9458 2.6499 5.5768 2.0845 5.4272 2.5998 2.2639 5.1206 3.3645 0.1620 2.8550 4.6829 0.3968 20.4724 28.6951 11.4068 7.6793 0.9975 3.3629 13.9669 0.3276 0.8402 14.7956 14.2011 27.4912 18.0154 2.3955 18.2495 1.9836 0.0434 38.6835 5.4897 1.0826 6.1180 14.1873 2.1881 0.5207 2.5655 12.8860 9.0241 3.5850 13.4584 2.0815 2.2270 0.8579 7.2330 14.9451 1.6224 1.1361 5.0343 11.6833 5.1766 1.6162 7.2778 13.0991 1.6858 3.7319 14.5394 9.2432 14.6118 14.8655 19.4591 44.5086 8.2644 17.1468 4.4569 46.4877 28.1363 22.0145 56.8351 39.7409 45.7162 44.4747 87.1673 26.7422 120.9943 60.9118 27.7777 29.7046 23.1770 19.8850 26.9050 16.0402 8.5218 17.4366 15.9651 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.01 0.12 0.05 0.11 0.03 0.03 0.06 -0.06 0.00 0.04 0.11 0.00 0.00 -0.13 -0.01 -0.01 0.05 -0.05 -0.08 -0.09 -0.04 -0.06 -0.03 -0.01 0.00 0.06 0.00 0.00 0.06 -0.01 0.00 0.02 -0.01 0.01 0.00 -0.01 0.01 -0.06 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