Gaussian 09 GINC-KIMIK2064 CBGUSER 000237028 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.15349999999984 0 1 AuxInfo=1/0/N:19,13,14,20,18,12,15,8,10,11,17,9,7,16,6,2,5,3,4,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:39OO1O1OO1NC3C3C3C3C3CCCCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6s9;s2s7;s11;s8;s10;s12;s1s3s9;s4s5s15;s1;s18;s4;s6;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12443.inp" -scrdir="/scratch/" chk=000237028.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 000237028 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 20 20 20 16 18 11 16 17 20 17 7 10 21 8 11 9 13 10 16 14 12 15 22 23 24 25 26 27 28 29 17 30 31 19 32 33 34 35 36 37 38 39 1.3896 1.4613 1.2155 1.2134 1.3771 1.4527 1.2094 1.4237 1.3791 1.0044 1.4078 1.4604 1.4362 1.4682 1.4166 1.4488 1.4736 1.5213 1.5267 1.1097 1.1128 1.1059 1.1033 1.1056 1.1125 1.1029 1.0973 1.5011 1.1138 1.1174 1.5151 1.1054 1.1043 1.0958 1.1012 1.0967 1.0948 1.0941 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 7 7 10 6 6 8 7 7 9 8 8 10 6 6 9 2 2 7 11 11 11 15 15 22 8 8 8 24 24 25 10 10 10 27 27 28 12 12 12 17 17 30 1 1 3 4 4 5 1 1 1 19 19 32 18 18 18 34 34 35 4 4 4 37 37 38 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 20 10 21 21 8 11 11 9 13 13 10 16 16 9 14 14 7 12 12 15 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 17 30 31 30 31 31 3 9 9 5 15 15 19 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 117.3838 116.8955 109.4878 123.9998 126.5077 107.3549 124.8582 127.7822 107.4049 126.4777 126.1112 107.7337 123.941 128.323 108.0182 122.097 129.8816 122.267 121.2587 116.4741 111.3882 110.0981 109.9646 109.8518 109.5029 105.8861 112.1363 111.1929 112.1738 105.9489 108.73 106.3017 110.3308 111.4978 113.8869 105.4901 107.1079 108.0926 110.77 111.0798 110.565 110.7986 109.9943 103.4129 120.0173 111.2074 128.7708 121.8734 108.5821 129.5445 109.7737 108.6633 101.0037 112.4825 113.3356 110.8973 111.5429 110.8783 111.6823 107.4457 108.0015 107.0746 110.1328 108.998 102.5778 110.7894 112.0486 111.9668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 16 20 20 17 17 17 10 10 21 21 7 7 21 21 6 6 11 11 6 6 8 8 7 7 13 13 7 7 7 9 9 9 8 8 16 16 8 8 10 10 6 6 6 9 9 9 2 2 2 7 7 7 11 11 11 22 22 22 23 23 23 12 12 30 30 31 31 1 1 1 32 32 32 33 33 33 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 18 18 18 17 17 20 20 20 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 13 13 10 10 10 10 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 3 9 19 32 33 5 15 37 38 39 8 11 8 11 9 14 9 14 9 13 9 13 2 12 2 12 10 16 10 16 24 25 26 24 25 26 6 14 6 14 1 3 1 3 27 28 29 27 28 29 15 22 23 15 22 23 17 30 31 17 30 31 17 30 31 4 5 4 5 4 5 34 35 36 34 35 36 34 35 36 2.308 -178.3921 79.5163 -43.8743 -160.568 -1.3963 178.6011 51.4421 -70.2952 170.8779 -0.2238 179.0379 -179.4823 -0.2206 0.1196 -179.2956 179.3548 -0.0603 0.2356 -178.8986 -178.9979 1.8679 -176.0851 3.766 3.0233 -177.1256 -0.166 179.3226 178.9722 -1.5392 -150.4046 91.178 -27.7115 30.618 -87.7994 153.3111 0.0287 179.3831 -179.4305 -0.0761 178.5543 -2.2232 -2.0666 177.1559 -157.94 85.1848 -37.4628 22.7847 -94.0904 143.2619 -1.5223 -123.6403 120.0619 178.625 56.507 -59.7908 170.1769 -66.2367 47.977 -67.5628 56.0236 170.2373 48.3247 171.9112 -73.8751 169.7742 -10.2286 46.0262 -133.9766 -67.6932 112.304 171.731 -68.5631 50.7664 -67.1505 52.5554 171.8849 59.6453 179.3512 -61.3193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10094 LenP2D= 31786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.47D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00084 0.00140 0.00380 0.00451 0.00490 0.00539 0.00834 0.00964 0.01162 0.01468 0.01542 0.01603 0.01712 0.01736 0.01907 0.01996 0.03135 0.03320 0.03848 0.03923 0.04380 0.04839 0.05164 0.05389 0.05457 0.05623 0.05655 0.05806 0.06137 0.07128 0.07317 0.07534 0.07707 0.09277 0.09451 0.10162 0.10544 0.11623 0.12901 0.13147 0.13786 0.14970 0.15675 0.15955 0.15977 0.15990 0.15998 0.16006 0.16014 0.16032 0.16051 0.16072 0.16201 0.16325 0.21983 0.22029 0.22517 0.22843 0.23865 0.24310 0.24970 0.24987 0.25010 0.25051 0.25119 0.25275 0.25684 0.25839 0.27907 0.29220 0.29929 0.30363 0.30790 0.31851 0.32209 0.32320 0.32395 0.32464 0.32614 0.33008 0.33096 0.33148 0.33231 0.33279 0.33531 0.33590 0.33986 0.34106 0.34149 0.34211 0.34291 0.34386 0.34816 0.35558 0.35878 0.36440 0.37382 0.38194 0.38670 0.41069 0.42300 0.43039 0.46896 0.47595 0.48402 0.49100 0.55477 0.82474 0.98836 1.00462 RFO step: Lambda=-1.10239014D-07. 1 2 3 0.00168896 0.00000264 0.00000000 0.00000196 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.66954 2.82293 2.40728 2.37915 2.63743 2.80389 2.37101 2.68023 2.59917 1.92645 2.67690 2.76518 2.73336 2.84110 2.69313 2.77205 2.83533 2.91394 2.90288 2.09514 2.09758 2.08907 2.08755 2.07742 2.08496 2.08508 2.08837 2.86632 2.08446 2.09333 2.89443 2.08650 2.08316 2.09019 2.08369 2.08637 2.08434 2.08426 2.07632 2.02079 2.02061 1.94272 2.17485 2.16522 1.86439 2.12585 2.29294 1.86453 2.20530 2.21335 1.89222 2.17239 2.21857 1.86091 2.11593 2.30634 2.13984 2.10195 2.04130 1.95945 1.91625 1.91056 1.92165 1.89514 1.85786 1.93000 1.93107 1.92910 1.83939 1.90969 1.92266 1.93551 1.93540 1.94124 1.85085 1.89947 1.89865 1.95312 1.95728 1.90293 1.91083 1.90142 1.83377 2.13060 1.95487 2.19769 2.14264 1.93192 2.20842 1.93779 1.89515 1.80894 1.93930 1.95481 1.92305 1.91550 1.93175 1.93734 1.88796 1.88820 1.90188 1.92485 1.92429 1.82782 1.90474 1.94080 1.94060 0.01928 -3.12976 1.49041 -0.64655 -2.69104 -0.02821 3.09359 1.06750 -1.03716 -3.12616 -0.00422 3.13674 -3.11633 0.02464 0.00534 -3.13303 3.11764 -0.02073 0.00131 -3.13619 -3.13957 0.00612 -3.08505 0.04256 0.05574 -3.09984 0.00186 3.14131 3.13933 -0.00440 -2.08491 2.16700 0.03249 1.06157 -0.96970 -3.10421 -0.00437 3.13350 3.13943 -0.00588 -3.13092 0.00288 0.00813 -3.14125 -2.11934 2.11235 -0.00294 1.02642 -1.02508 -3.14036 -0.09417 -2.23789 2.01180 3.06108 0.91737 -1.11613 2.77522 -1.35272 0.67061 -1.36730 0.78794 2.81127 0.66037 2.81561 -1.44424 2.85151 -0.31079 0.67031 -2.49199 -1.32619 1.79470 3.05762 -1.14300 0.97125 -1.11442 0.96814 3.08240 1.04464 3.12721 -1.04172 -0.00003 0.00002 -0.00011 0.00008 0.00005 0.00002 0.00006 -0.00003 -0.00002 0.00001 0.00001 0.00006 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00004 0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 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-0.00012 -0.00010 -0.00004 -0.00005 0.00011 0.00006 0.00001 0.00004 -0.00002 0.00001 -0.00007 0.00006 -0.00002 -0.00019 0.00006 0.00003 0.00008 -0.00013 0.00014 -0.00012 -0.00005 0.00080 0.00076 0.00080 -0.00048 -0.00027 0.00438 0.00436 0.00414 0.00045 -0.00039 -0.00062 -0.00146 -0.00027 -0.00041 0.00079 0.00065 -0.00043 -0.00024 0.00051 0.00070 -0.00022 -0.00038 -0.00129 -0.00145 0.00028 -0.00017 0.00009 -0.00036 0.00291 0.00292 0.00270 0.00313 0.00315 0.00293 -0.00001 0.00015 0.00046 0.00062 -0.00245 -0.00237 -0.00298 -0.00291 -0.00069 -0.00055 -0.00067 -0.00086 -0.00073 -0.00085 -0.00020 -0.00010 -0.00023 -0.00005 0.00006 -0.00007 -0.00009 0.00005 0.00019 -0.00017 -0.00003 0.00011 -0.00003 0.00011 0.00025 -0.00224 -0.00202 -0.00242 -0.00220 -0.00250 -0.00228 0.00063 0.00055 0.00052 0.00058 0.00050 0.00047 0.00071 0.00064 0.00060 2.66936 2.82306 2.40717 2.37923 2.63742 2.80401 2.37111 2.68018 2.59909 1.92647 2.67691 2.76534 2.73340 2.84107 2.69313 2.77213 2.83525 2.91405 2.90289 2.09516 2.09754 2.08908 2.08757 2.07741 2.08500 2.08509 2.08839 2.86638 2.08442 2.09334 2.89440 2.08650 2.08316 2.09020 2.08371 2.08637 2.08436 2.08424 2.07634 2.02066 2.02065 1.94272 2.17478 2.16531 1.86444 2.12582 2.29292 1.86446 2.20546 2.21325 1.89222 2.17252 2.21844 1.86093 2.11616 2.30609 2.13992 2.10197 2.04121 1.95940 1.91624 1.91052 1.92160 1.89517 1.85799 1.93003 1.93111 1.92915 1.83935 1.90948 1.92278 1.93542 1.93552 1.94134 1.85072 1.89948 1.89863 1.95313 1.95740 1.90282 1.91087 1.90126 1.83389 2.13073 1.95482 2.19761 2.14272 1.93197 2.20830 1.93769 1.89510 1.80889 1.93941 1.95487 1.92305 1.91554 1.93173 1.93735 1.88788 1.88826 1.90186 1.92466 1.92435 1.82785 1.90481 1.94067 1.94074 0.01915 -3.12981 1.49121 -0.64579 -2.69025 -0.02869 3.09332 1.07187 -1.03280 -3.12202 -0.00377 3.13636 -3.11695 0.02318 0.00507 -3.13344 3.11843 -0.02008 0.00088 -3.13643 -3.13905 0.00682 -3.08527 0.04217 0.05445 -3.10129 0.00214 3.14114 3.13942 -0.00476 -2.08200 2.16993 0.03520 1.06471 -0.96655 -3.10128 -0.00438 3.13365 3.13989 -0.00526 -3.13337 0.00051 0.00514 3.13903 -2.12003 2.11180 -0.00361 1.02556 -1.02581 -3.14121 -0.09438 -2.23799 2.01157 3.06103 0.91743 -1.11620 2.77513 -1.35268 0.67080 -1.36748 0.78791 2.81138 0.66034 2.81572 -1.44399 2.84927 -0.31281 0.66789 -2.49419 -1.32869 1.79242 3.05825 -1.14245 0.97177 -1.11384 0.96864 3.08287 1.04536 3.12785 -1.04112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000017 0.007741 0.001689 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.777594e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 20 20 20 16 18 11 16 17 20 17 7 10 21 8 11 9 13 10 16 14 12 15 22 23 24 25 26 27 28 29 17 30 31 19 32 33 34 35 36 37 38 39 1.4127 1.4938 1.2739 1.259 1.3957 1.4838 1.2547 1.4183 1.3754 1.0194 1.4166 1.4633 1.4464 1.5034 1.4251 1.4669 1.5004 1.542 1.5361 1.1087 1.11 1.1055 1.1047 1.0993 1.1033 1.1034 1.1051 1.5168 1.103 1.1077 1.5317 1.1041 1.1024 1.1061 1.1026 1.1041 1.103 1.1029 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 16 17 7 7 10 6 6 8 7 7 9 8 8 10 6 6 9 2 2 7 11 11 11 15 15 22 8 8 8 24 24 25 10 10 10 27 27 28 12 12 12 17 17 30 1 1 3 4 4 5 1 1 1 19 19 32 18 18 18 34 34 35 4 4 4 37 37 38 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 20 10 21 21 8 11 11 9 13 13 10 16 16 9 14 14 7 12 12 15 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 17 30 31 30 31 31 3 9 9 5 15 15 19 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 115.7829 115.7724 111.3095 124.6096 124.0579 106.8218 121.8022 131.3759 106.8295 126.3545 126.8155 108.416 124.4689 127.115 106.6224 121.2336 132.1437 122.604 120.4331 116.958 112.2681 109.7931 109.4672 110.1025 108.5837 106.4474 110.5806 110.6424 110.529 105.3895 109.417 110.1601 110.8965 110.8902 111.2251 106.0458 108.8315 108.7846 111.9057 112.1441 109.0301 109.4822 108.9435 105.0674 122.0745 112.0056 125.9184 122.7645 110.6911 126.5334 111.0271 108.5839 103.6445 111.1138 112.0025 110.1824 109.7498 110.6813 111.0016 108.1719 108.1857 108.9697 110.2858 110.2535 104.7265 109.1333 111.1996 111.1881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 16 16 16 20 20 17 17 17 10 10 21 21 7 7 21 21 6 6 11 11 6 6 8 8 7 7 13 13 7 7 7 9 9 9 8 8 16 16 8 8 10 10 6 6 6 9 9 9 2 2 2 7 7 7 11 11 11 22 22 22 23 23 23 12 12 30 30 31 31 1 1 1 32 32 32 33 33 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 18 18 16 16 18 18 18 17 17 20 20 20 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 13 13 10 10 10 10 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 3 9 19 32 33 5 15 37 38 39 8 11 8 11 9 14 9 14 9 13 9 13 2 12 2 12 10 16 10 16 24 25 26 24 25 26 6 14 6 14 1 3 1 3 27 28 29 27 28 29 15 22 23 15 22 23 17 30 31 17 30 31 17 30 31 4 5 4 5 4 5 34 35 36 34 35 36 34 35 1.1046 -179.322 85.3941 -37.0446 -154.1853 -1.6166 177.2498 61.163 -59.4249 -179.1159 -0.242 179.7221 -178.5524 1.4116 0.3059 -179.5093 178.6274 -1.1878 0.0753 -179.6903 -179.8839 0.3505 -176.7604 2.4384 3.1937 -177.6075 0.1063 179.9839 179.8705 -0.2519 -119.4566 124.1602 1.8617 60.8237 -55.5596 -177.858 -0.2504 179.5365 179.8762 -0.3369 -179.3886 0.1651 0.4658 180.0194 -121.4292 121.0286 -0.1683 58.8096 -58.7326 -179.9295 -5.3958 -128.2214 115.2676 175.387 52.5614 -63.9495 159.0084 -77.5054 38.423 -78.3406 45.1456 161.074 37.8362 161.3225 -82.7491 163.3793 -17.8071 38.4057 -142.7807 -75.985 102.8287 175.1887 -65.4893 55.6487 -63.8516 55.4704 176.6085 59.8537 179.1758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.15349999999984 AuxInfo=1/0/N:19,13,14,20,18,12,15,8,10,11,17,9,7,16,6,2,5,3,4,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:39OO1O1OO1NC3C3C3C3C3CCCCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6s9;s2s7;s11;s8;s10;s12;s1s3s9;s4s5s15;s1;s18;s4;s6;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.666835 0.000000 2.256209 5.797240 0.000000 10.681465 4.959521 10.443500 0.000000 9.436222 4.970161 9.628459 2.262294 0.000000 4.176511 3.655248 4.656057 6.600108 5.266667 0.000000 4.603035 2.346351 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74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|39 H 1S|2S 1.13233 0.85933 0.94346 0.89285 1.01160 1.17214 1.26195 0.19987 0.35003 0.48043 1.13242 0.85925 0.96974 0.85305 1.33769 1.09076 0.98394 0.42381 0.19600 0.35065 1.13242 0.85924 0.96897 0.84577 1.25861 1.12133 1.03848 0.38107 0.25056 0.37837 1.13235 0.85932 0.95022 0.87614 0.98166 1.21125 1.24834 0.12775 0.40592 0.45904 1.13244 0.85924 0.97312 0.83297 1.30931 1.07159 1.03359 0.44225 0.21984 0.34388 1.15916 0.83108 0.82963 0.74322 0.99714 0.99984 1.12085 0.14864 0.18289 0.44507 1.17427 0.81386 0.74801 0.40565 0.94461 0.77955 0.88633 -0.01986 -0.05609 0.24757 1.17437 0.81376 0.75669 0.40290 0.90081 0.93227 0.75604 -0.04381 -0.09447 0.18757 1.17418 0.81389 0.73914 0.46620 0.89890 0.89797 0.87358 0.02991 -0.06284 0.25338 1.17438 0.81391 0.76218 0.31698 0.81163 0.95117 0.79265 -0.05360 -0.04669 0.18050 1.17448 0.81373 0.78464 0.28504 0.93698 0.87866 0.70827 0.08358 0.04346 0.15869 1.17421 0.81414 0.72149 0.65617 0.87064 0.90468 0.92284 0.08926 0.15819 0.22430 1.17410 0.81432 0.72003 0.72624 0.96863 0.87496 0.92379 0.22558 0.16527 0.22720 1.17411 0.81431 0.72047 0.71833 0.95708 0.87957 0.92968 0.24545 0.16187 0.22067 1.17420 0.81417 0.72220 0.65777 0.85002 0.90616 0.94300 0.07292 0.12966 0.24304 1.17450 0.81362 0.80023 0.21314 0.91787 0.82561 0.75639 0.07116 0.08401 0.15430 1.17458 0.81391 0.80422 0.23368 0.86010 0.86220 0.74659 0.03692 0.09400 0.15180 1.17441 0.81419 0.75174 0.58751 0.67149 0.98328 0.93273 0.04807 0.18460 0.10844 1.17420 0.81438 0.72820 0.66760 0.92303 0.94152 0.86960 0.21119 0.23420 0.12189 1.17433 0.81432 0.75347 0.66230 0.75042 0.92279 0.97745 0.09930 0.15689 0.19767 0.49868 0.17091 0.50826 0.25074 0.50481 0.24407 0.50339 0.23390 0.50614 0.25651 0.50263 0.22952 0.49493 0.20446 0.50636 0.24701 0.51125 0.26662 0.50104 0.23281 0.49695 0.22672 0.51049 0.25898 0.51655 0.27067 0.51148 0.26718 0.50854 0.23213 0.51143 0.26530 0.51297 0.24795 0.51484 0.24864 0.51490 0.25066 0.2950 4.6010 0.0617 4.6108 -95.1386 -123.1616 -116.4403 -8.1974 2.6106 0.9113 16.4416 -11.5815 -4.8601 -8.1974 2.6106 0.9113 97.5279 -7.6682 35.8248 -19.0438 36.7219 19.5587 3.7062 -11.1651 11.4442 18.2061 -9159.1627 -1257.8242 -280.0683 -91.5380 -3.5655 29.0100 95.7870 -109.9427 85.2940 -2303.1704 -1946.2874 -248.6502 87.0568 -16.9027 17.5672 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 0 262.15349999999984 AuxInfo=1/0/N:19,13,14,20,18,12,15,8,10,11,17,9,7,16,6,2,5,3,4,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:39OO1O1OO1NC3C3C3C3C3CCCCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6s9;s2s7;s11;s8;s10;s12;s1s3s9;s4s5s15;s1;s18;s4;s6;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.823873 0.000000 2.338704 5.935400 0.000000 10.752713 5.068455 10.588479 0.000000 9.401117 4.921131 9.615237 2.327551 0.000000 4.195983 3.685211 4.664725 6.600401 5.252441 0.000000 4.652165 2.402650 4.381549 6.251495 5.292448 1.418315 0.000000 3.766210 3.086604 3.029031 7.560087 6.680707 2.276203 1.416552 0.000000 2.387540 4.444068 2.429749 8.511938 7.352864 2.245946 2.298961 1.446430 0.000000 2.861448 4.708229 3.747711 7.975398 6.570878 1.375422 2.306784 2.329295 1.425140 0.000000 6.111957 1.273879 5.650410 4.948434 4.325909 2.517973 1.463273 2.624504 3.743942 3.688863 0.000000 7.019517 2.447547 6.942400 3.738205 2.891201 2.915173 2.562165 3.942085 4.781064 4.283125 1.541993 0.000000 4.566718 3.129142 3.001678 8.104896 7.551054 3.739732 2.606122 1.503447 2.637947 3.789246 3.276934 4.793499 0.000000 2.886318 6.119005 4.575873 8.830113 7.200932 2.506615 3.728919 3.810479 2.674273 1.500394 5.011352 5.307851 5.232671 0.000000 8.483500 2.790637 8.199698 2.396768 2.478043 4.439975 3.897194 5.172072 6.183963 5.798911 2.555907 1.536136 5.730104 6.840673 0.000000 1.412661 5.661457 1.258990 9.957770 8.808504 3.674084 3.714729 2.577917 1.466906 2.589552 5.119714 6.235814 3.177574 3.317548 7.610208 0.000000 9.484842 4.233592 9.440689 1.395666 1.254687 5.314326 5.070397 6.425312 7.288004 6.685643 3.870787 2.529610 7.116096 7.512266 1.516793 8.745130 0.000000 1.493831 8.116098 2.745212 12.219183 10.887336 5.685191 6.057874 5.029909 3.760386 4.355171 7.503295 8.482228 5.550964 4.241048 9.925908 2.462301 10.960612 0.000000 2.493891 8.685348 3.314406 12.793581 11.627189 6.377309 6.701637 5.657347 4.482951 5.098071 8.111130 9.098250 6.068013 4.990381 10.501920 3.230201 11.602783 1.531668 0.000000 11.886945 6.470930 11.875721 1.483753 2.734510 7.697327 7.506183 8.855281 9.719441 9.059706 6.273444 4.955860 9.478720 9.770523 3.771715 11.179468 2.439300 13.369986 13.993704 0.000000 4.975379 4.063093 5.657648 6.073084 4.541935 1.019435 2.166409 3.257634 3.228859 2.121681 2.797979 2.617949 4.679855 2.759460 4.131325 4.616970 4.757915 6.467538 7.155588 7.050642 0.000000 6.877973 3.206223 7.033543 4.059593 3.212184 2.779393 2.792053 4.156804 4.780932 4.099721 2.182839 1.108699 5.165380 4.955263 2.181662 6.227293 2.939034 8.349250 8.839281 5.204174 2.311386 0.000000 7.005675 3.134022 7.138809 3.975358 2.482336 2.899810 2.868711 4.240059 4.895054 4.228395 2.179600 1.109989 5.222912 5.090013 2.163003 6.344192 2.603740 8.480770 9.248952 4.965607 2.417573 1.777123 0.000000 4.566482 3.821027 2.795346 8.795871 8.126734 4.331223 3.316073 2.156606 2.975662 4.214810 4.018009 5.514631 1.105486 5.571730 6.449190 3.196159 7.772620 5.391939 6.081341 10.127294 5.281046 5.992122 5.781722 0.000000 4.512558 3.910355 2.715180 8.825120 8.385311 4.339750 3.340909 2.156776 2.944689 4.200578 4.066614 5.543987 1.104685 5.552943 6.462877 3.134860 7.892822 5.321411 5.578929 10.234046 5.302706 5.760298 6.078349 1.758010 0.000000 5.611800 2.334706 4.094376 7.396290 7.095612 4.081537 2.731161 2.151294 3.518152 4.460253 2.867726 4.401400 1.099325 5.953342 5.085237 4.244029 6.523831 6.642507 7.131945 8.802531 4.897396 4.904443 4.945043 1.799622 1.807187 0.000000 2.684911 6.736099 4.571387 9.523313 8.016776 3.241432 4.357217 4.269141 3.028934 2.156245 5.670029 6.016814 5.597288 1.103316 7.527126 3.356025 8.256779 3.871215 4.332910 10.496026 3.539679 5.534272 5.940334 5.997175 5.707422 6.384112 0.000000 2.685838 6.710655 4.573144 9.544627 7.791514 3.239172 4.351267 4.264351 3.028451 2.156212 5.661676 6.025820 5.593098 1.103375 7.556714 3.358677 8.187799 3.881616 4.889804 10.442751 3.527282 5.810901 5.672681 5.722487 5.962335 6.388543 1.762873 0.000000 3.988175 6.291397 5.624169 8.333849 6.584751 2.617752 4.011966 4.443459 3.537781 2.161726 5.082710 5.048547 5.930952 1.105120 6.544244 4.372739 7.018922 5.314190 6.019861 9.156269 2.436294 4.594769 4.725378 6.341811 6.333061 6.515806 1.796034 1.795557 0.000000 8.838397 3.042620 8.460810 2.512394 3.269960 4.911390 4.299289 5.486240 6.539066 6.228372 2.980239 2.203138 5.932661 7.294893 1.103046 7.928207 2.152527 10.254168 10.681822 3.968321 4.662854 2.463758 3.082771 6.768015 6.514503 5.230359 7.854260 8.107111 7.031082 0.000000 8.709862 2.420025 8.179901 2.784707 3.076518 4.863963 4.073552 5.195524 6.354864 6.168870 2.636301 2.167141 5.512718 7.332876 1.107743 7.722094 2.149109 10.108261 10.747117 4.135280 4.720963 3.071551 2.644389 6.120074 6.315976 4.739633 8.068170 7.955401 7.150185 1.754731 0.000000 2.121772 8.115881 2.415757 12.476806 11.198838 6.079519 6.247146 5.080416 3.991229 4.829784 7.643739 8.750160 5.347657 4.951644 10.140469 2.576940 11.229916 1.104127 2.187118 13.660402 6.935207 8.746582 8.746850 4.990931 5.128341 6.443282 4.751581 4.525733 6.042018 10.496873 10.203627 0.000000 2.055153 8.830475 3.740273 12.696028 11.204937 6.104748 6.663983 5.770873 4.415369 4.738749 8.122639 8.978719 6.433982 4.299542 10.466006 3.290589 11.394017 1.102361 2.196897 13.770565 6.777924 8.821151 8.862495 6.241345 6.308453 7.512341 3.938968 3.732490 5.289529 10.860891 10.689615 1.809462 0.000000 3.446941 9.713830 4.115893 13.890449 12.709076 7.457455 7.768981 6.680926 5.527203 6.161084 9.177354 10.188601 6.989526 5.982066 11.590112 4.204404 12.695587 2.171261 1.106080 15.091143 8.232406 9.943244 10.322520 6.909758 6.461255 8.061267 5.315583 5.778146 6.998790 11.772732 11.811126 2.550311 2.536680 0.000000 2.802180 8.176756 2.845325 12.465304 11.478053 6.272470 6.386254 5.250773 4.282386 5.111866 7.725247 8.814988 5.455953 5.298181 10.141863 3.043336 11.336475 2.180538 1.102640 13.730870 7.122385 8.584203 9.082193 5.529589 4.818005 6.485984 4.686511 5.354547 6.339134 10.242796 10.340844 2.509469 3.108898 1.788838 0.000000 2.729987 8.839325 4.004808 12.634583 11.440699 6.252847 6.748687 5.878089 4.639845 4.985396 8.151840 8.993667 6.483417 4.661416 10.417533 3.635199 11.451466 2.185653 1.104059 13.792219 6.925855 8.607901 9.151334 6.649160 6.013844 7.505884 3.820103 4.685425 5.593335 10.560981 10.773563 3.106264 2.553588 1.790142 1.796169 0.000000 11.839418 6.929627 12.030219 2.133753 2.723293 7.651930 7.652334 9.044771 9.776828 8.981959 6.545879 5.103290 9.811545 9.544577 4.147068 11.243626 2.740688 13.331903 13.926196 1.102986 6.901815 5.144574 5.054688 10.499352 10.536270 9.226041 10.230203 10.243032 8.835511 4.325149 4.736652 13.705374 13.675724 15.025645 13.721721 13.643567 0.000000 12.020449 6.663291 12.015415 2.133313 2.719231 7.871941 7.687987 9.020350 9.873246 9.216053 6.479147 5.207238 9.639508 9.913718 4.109454 11.321720 2.727640 13.496960 14.228827 1.102940 7.228896 5.612512 5.016191 10.185138 10.477877 8.975297 10.723028 10.487408 9.301327 4.544572 4.291415 13.738569 13.855562 15.313320 14.006377 14.076825 1.797369 0.000000 12.767895 7.063040 12.646830 2.058544 3.799037 8.590451 8.304529 9.618287 10.554522 9.961221 7.005116 5.773888 10.137335 10.724439 4.452941 12.005634 3.316035 14.242727 14.813203 1.098743 7.987946 6.009995 5.909253 10.811962 10.849076 9.388972 11.413335 11.429934 10.136487 4.441633 4.719420 14.517761 14.688245 15.913212 14.495999 14.616449 1.816674 1.816512 0.000000 0.9825431 0.1073715 0.0986324 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= 222 222 223 223 223 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10048 LenP2D= 31553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.84D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 223 223 223 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -974.084656408909 -973.978432133415 0.106224275494 -974.388607435848 -0.410175302433 -974.421649250327 -0.033041814479 -974.544920370040 -0.123271119714 -974.556321743662 -0.011401373622 -974.557687148056 -0.001365404394 -974.557857160214 -0.000170012157 -974.557887946202 -0.000030785988 -974.557934526897 -0.000046580695 -974.557935228098 -0.000000701201 -974.557933463903 0.000001764195 -974.557936605662 -0.000003141758 -974.557936678732 -0.000000073070 -974.557936680093 -0.000000001362 -974.557936680150 -0.000000000057 -974.557936680189 -0.000000000040 -974.557936680 17 9.710778504670e+02 -5.307399753235e+03 1.847477792855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16049321e-01 1.81016353e+00 2.42697066e-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 37 38 39 8 8 8 8 8 7 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 0.006640081 0.017887713 -0.003575127 0.014805318 -0.080847977 0.010398378 -0.023227584 -0.065246532 0.007149541 0.001181788 -0.017514761 0.008647997 -0.008364257 0.061738675 -0.029067568 -0.010628816 -0.022412540 0.003882078 -0.003837443 0.002260666 -0.000750427 0.002561748 0.011388116 -0.003985088 0.015111469 -0.000823267 0.001520329 0.002992448 0.000655416 0.002695173 -0.015352344 0.074524959 -0.008870386 0.003793566 0.007716771 -0.002962609 -0.001798006 -0.028807513 -0.002656244 -0.017256617 0.015993145 -0.000560467 -0.007699531 -0.009401728 0.001484312 0.015599249 0.046817814 -0.006049833 0.003276698 -0.052252751 0.024440692 -0.003744339 0.003937100 -0.007542930 -0.003433793 -0.005642824 0.008544895 0.005376072 -0.003141278 0.003278510 0.006859247 0.011587492 -0.001677215 -0.000595507 -0.000313876 -0.000501103 0.000091225 -0.000887659 0.001864631 0.001126396 0.003267665 0.001826038 -0.000405810 -0.000503889 0.003344876 -0.001162385 0.003553106 0.001820402 0.009041462 -0.001987613 -0.002562833 0.001036633 0.001433883 -0.003338511 0.006724773 0.002580531 0.001359642 0.001602693 0.004180835 -0.005261079 -0.000131293 0.006627991 0.002492264 -0.002753971 0.000833984 0.000845693 -0.006595081 -0.002760578 0.000643172 -0.006446382 0.000605425 -0.001186116 0.000396883 -0.001992550 -0.001012160 0.001413864 0.005786187 0.000603625 0.002536772 0.005719069 0.000466076 0.004762246 0.002989745 -0.005038628 0.006502529 0.002451045 -0.000709999 0.080847977 0.016689217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -974.578668081649 -974.578705564311 -0.000037482663 -974.578871723676 -0.000166159364 -974.578870135676 0.000001588000 -974.578872863041 -0.000002727365 -974.578873397891 -0.000000534850 -974.578873530082 -0.000000132191 -974.578873534644 -0.000000004562 -974.578873535147 -0.000000000503 -974.578873535225 -0.000000000078 -974.578873535258 -0.000000000033 -974.578873535 11 9.699938293730e+02 -5.268201153947e+03 1.828545008556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810788 -18.796883 -18.764913 -18.749739 -18.746853 -14.067281 -10.032597 -10.024280 -9.990195 -9.969707 -9.953250 -9.953216 -9.942628 -9.927041 -9.918316 -9.917770 -9.916423 -9.914560 -9.892124 -9.874720 -1.011510 -0.994937 -0.942176 -0.933322 -0.920948 -0.918480 -0.746898 -0.736742 -0.723758 -0.695357 -0.674013 -0.653571 -0.637840 -0.617973 -0.594867 -0.561197 -0.536927 -0.506145 -0.500135 -0.486423 -0.468773 -0.452732 -0.446454 -0.434253 -0.422007 -0.416255 -0.412917 -0.410695 -0.396626 -0.393410 -0.384503 -0.380924 -0.377347 -0.373121 -0.368885 -0.361091 -0.353526 -0.351130 -0.341956 -0.340194 -0.337624 -0.333456 -0.321830 -0.317840 -0.312737 -0.306536 -0.304854 -0.289030 -0.261465 -0.248612 -0.233611 -0.229760 -0.221908 -0.205190 -0.200095 -0.082877 -0.063100 -0.048313 0.030650 0.034008 0.041577 0.056012 0.064155 0.079800 0.089470 0.095588 0.099337 0.105493 0.111158 0.114292 0.130217 0.136572 0.143759 0.148949 0.153627 0.159890 0.162988 0.167063 0.168247 0.169110 0.170161 0.170555 0.180445 0.181695 0.191922 0.195092 0.199236 0.201697 0.207749 0.218013 0.224992 0.227625 0.232918 0.233368 0.239974 0.247361 0.253190 0.255597 0.257612 0.267331 0.274520 0.278391 0.284531 0.284930 0.291341 0.296058 0.304873 0.311603 0.318705 0.326769 0.330706 0.339584 0.344413 0.357365 0.365252 0.371194 0.379657 0.392797 0.397179 0.397772 0.407769 0.416204 0.424260 0.435315 0.440346 0.456754 0.458853 0.481528 0.487493 0.500964 0.506227 0.511580 0.519966 0.529839 0.535169 0.545298 0.551154 0.582229 0.591905 0.615036 0.655343 0.668366 0.695947 0.711933 0.730486 0.733837 0.739646 0.765544 0.787979 0.800993 0.808982 0.816666 0.823441 0.834087 0.838855 0.855029 0.856742 0.872256 0.882303 0.890799 0.906309 0.929333 0.943945 0.949922 0.954365 0.975881 1.009505 1.024205 1.035384 1.043995 1.046317 1.069160 1.071976 1.080772 1.084838 1.091634 1.097061 1.103563 1.106708 1.112840 1.125818 1.154888 1.161880 1.201856 1.217511 1.267860 1.274408 1.291593 1.305063 1.326505 1.366730 1.432915 1.453617 1.635578 1.677410 1.710603 1.712451 1.763069 22.324133 22.411059 22.478553 22.499378 22.500437 22.572581 22.586665 22.615030 22.623548 22.646006 22.658255 22.667531 22.704560 22.792328 31.480419 41.495759 41.527947 41.536640 41.553580 41.569233 29.116013 29.115922 29.117262 29.116998 29.117301 22.044382 15.957466 15.955390 15.955948 15.955635 15.958553 15.959719 15.953361 15.954636 15.952403 15.955629 15.955393 15.955585 15.956858 15.955321 2.490157 2.470174 2.511073 2.822537 1.939766 2.795990 1.626175 1.597738 1.541676 1.548502 1.617078 1.513654 1.557193 1.548377 1.637696 1.564518 1.683502 1.735272 1.698231 1.691032 1.366562 1.524302 1.182152 1.333926 1.208744 1.602973 1.433287 1.640155 1.512781 1.399270 1.877433 1.512090 1.431875 1.202751 1.390469 1.326391 1.467167 1.445870 1.360181 1.423130 1.203908 1.610856 1.362430 1.583717 1.465700 2.052507 1.616267 1.928921 2.304218 2.338691 2.405825 1.529254 2.455810 1.523161 2.374026 1.910369 2.068418 2.268094 1.752671 1.744062 1.852624 2.042199 1.802914 1.284002 1.265731 1.145943 1.146910 1.187830 1.356825 1.362265 1.078905 1.565734 1.460535 1.501048 1.370716 1.170288 1.404242 1.230491 1.349160 1.424152 1.198507 1.141498 1.457284 1.712388 1.616945 1.474502 1.502589 1.392648 1.569060 1.852766 1.243244 1.445258 1.528892 1.479442 1.495081 1.297217 1.402698 1.659486 1.470501 1.460183 1.693526 1.313132 1.780281 1.539230 1.688535 2.022814 1.609375 1.587594 1.830975 1.725335 1.796254 1.928381 1.853526 2.399869 1.571010 2.108974 1.866876 1.833410 1.975891 1.534004 1.921674 1.863127 2.531710 2.725746 2.259465 2.058790 1.847744 2.056069 2.264975 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17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|39 H 1S|2S 1.13241 0.85928 0.94776 0.91119 1.00680 1.14728 1.25763 0.21639 0.34063 0.47973 1.13253 0.85916 0.97350 0.87833 1.32338 1.05871 0.98345 0.44045 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0.72366 0.66102 0.84160 0.91474 0.94197 0.06699 0.14583 0.22461 1.17460 0.81363 0.79715 0.28470 0.90193 0.80853 0.74027 0.07914 0.06704 0.17398 1.17469 0.81394 0.80577 0.26338 0.84027 0.81480 0.76582 0.03849 0.10895 0.13312 1.17444 0.81419 0.75029 0.59993 0.66035 0.98560 0.92664 0.04840 0.18114 0.11655 1.17423 0.81439 0.72806 0.67292 0.91140 0.93660 0.86866 0.19663 0.23387 0.12934 1.17437 0.81434 0.75176 0.67198 0.75844 0.91139 0.95932 0.11223 0.16235 0.18876 0.49264 0.17292 0.51011 0.25741 0.50318 0.23053 0.50464 0.25396 0.50505 0.25418 0.50503 0.21951 0.50404 0.23624 0.50390 0.23473 0.51046 0.28512 0.50667 0.23406 0.49826 0.21476 0.51002 0.25377 0.51656 0.26670 0.50730 0.27652 0.50823 0.23802 0.50906 0.27066 0.51013 0.25009 0.50986 0.24778 0.51291 0.25119 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 39 O O O O O N 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 -0.299101 -0.241482 -0.262036 -0.260654 -0.254215 -0.476439 0.111413 0.200762 -0.038682 0.300325 0.122117 -0.530885 -0.792800 -0.764550 -0.508796 0.159031 0.240770 -0.257538 -0.666108 -0.504930 0.334438 0.232488 0.266289 0.241401 0.240772 0.275459 0.259719 0.261370 0.204423 0.259273 0.286971 0.236208 0.216747 0.216178 0.253750 0.220287 0.239775 0.242358 0.235895 0.00000 7.01332589e-02 2.09207123e+00 1.77524297e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1783 5.3175 0.4512 5.3396 -92.4349 -122.4027 -118.9937 -6.6285 4.0355 2.1082 18.8422 -11.1256 -7.7166 -6.6285 4.0355 2.1082 111.6984 7.7453 36.9883 -12.9663 59.7990 16.0117 -7.4525 -10.1954 12.5958 20.9871 -8984.6491 -1318.5035 -290.2096 -39.3072 -2.0265 40.6793 82.0419 -80.1101 76.7942 -2292.4668 -2028.0588 -263.7967 91.8368 -9.3377 2.4341 0 -974.5788735 6.835E-9 3.418E-5 14.0087375,-8.2716436,-5.7370939,-4.9281289,3.0002998,1.5674055 C01 [X(C14H19N1O5)] 0.0701333 2.0920712 0.1775243 @ 0.000054053 0.000009721 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-0.000002822 0.000006554 0.000002913 0.000003675 0.000006720 0.000003473 0.000007390 0.000001335 -0.000007085 0.000003104 0.000010080 -0.000013590 0.000002159 0.000002625 -0.000000284 0.000004382 -0.000002754 -0.000004021 -0.000004565 -0.000009293 0.000003382 0.000004209 -0.000006058 0.000005499 0.000002562 0.000002796 -0.000000200 0.000003132 0.000002551 0.000011124 -0.000000607 0.000000067 -0.000001954 0.000010426 0.000002292 0.000000362 262.15349999999984 AuxInfo=1/0/N:19,13,14,20,18,12,15,8,10,11,17,9,7,16,6,2,5,3,4,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:39OO1O1OO1NC3C3C3C3C3CCCCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6s9;s2s7;s11;s8;s10;s12;s1s3s9;s4s5s15;s1;s18;s4;s6;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000237028 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H19NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15349999999984 0 1 AuxInfo=1/0/N:19,13,14,20,18,12,15,8,10,11,17,9,7,16,6,2,5,3,4,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:39OO1O1OO1NC3C3C3C3C3CCCCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6s9;s2s7;s11;s8;s10;s12;s1s3s9;s4s5s15;s1;s18;s4;s6;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13263.inp" -scrdir="/scratch/" chk=000237028-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 000237028 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 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 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 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| 0.000243 0.000057 0.105718 0.027745 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.088343e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1495.0834008671 238 556 238 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 262.15349999999984 AuxInfo=1/0/N:19,13,14,20,18,12,15,8,10,11,17,9,7,16,6,2,5,3,4,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:39OO1O1OO1NC3C3C3C3C3CCCCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6s9;s2s7;s11;s8;s10;s12;s1s3s9;s4s5s15;s1;s18;s4;s6;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.823873 0.000000 2.338705 5.935400 0.000000 10.752714 5.068456 10.588479 0.000000 9.401117 4.921131 9.615237 2.327552 0.000000 4.195983 3.685212 4.664725 6.600402 5.252441 0.000000 4.652166 2.402650 4.381549 6.251495 5.292447 1.418315 0.000000 3.766211 3.086604 3.029031 7.560088 6.680707 2.276204 1.416553 0.000000 2.387541 4.444069 2.429749 8.511939 7.352864 2.245946 2.298962 1.446430 0.000000 2.861449 4.708230 3.747711 7.975399 6.570878 1.375422 2.306784 2.329295 1.425140 0.000000 6.111958 1.273879 5.650410 4.948434 4.325908 2.517974 1.463273 2.624505 3.743942 3.688863 0.000000 7.019517 2.447547 6.942399 3.738206 2.891201 2.915173 2.562164 3.942085 4.781064 4.283125 1.541992 0.000000 4.566718 3.129142 3.001678 8.104896 7.551053 3.739732 2.606122 1.503446 2.637947 3.789246 3.276934 4.793498 0.000000 2.886318 6.119005 4.575873 8.830114 7.200932 2.506615 3.728920 3.810480 2.674273 1.500395 5.011353 5.307851 5.232670 0.000000 8.483501 2.790637 8.199697 2.396769 2.478043 4.439975 3.897193 5.172073 6.183963 5.798911 2.555907 1.536137 5.730103 6.840673 0.000000 1.412661 5.661457 1.258991 9.957770 8.808504 3.674084 3.714730 2.577917 1.466906 2.589551 5.119714 6.235814 3.177575 3.317548 7.610208 0.000000 9.484843 4.233592 9.440689 1.395666 1.254687 5.314326 5.070397 6.425312 7.288004 6.685643 3.870787 2.529610 7.116096 7.512266 1.516793 8.745130 0.000000 1.493830 8.116098 2.745213 12.219183 10.887335 5.685191 6.057874 5.029909 3.760386 4.355170 7.503295 8.482227 5.550964 4.241047 9.925907 2.462300 10.960611 0.000000 2.493891 8.685348 3.314406 12.793582 11.627188 6.377309 6.701637 5.657347 4.482951 5.098070 8.111130 9.098249 6.068013 4.990380 10.501919 3.230200 11.602783 1.531669 0.000000 11.886945 6.470930 11.875721 1.483753 2.734511 7.697327 7.506183 8.855282 9.719441 9.059707 6.273444 4.955861 9.478720 9.770524 3.771716 11.179468 2.439300 13.369985 13.993704 0.000000 4.975380 4.063093 5.657648 6.073084 4.541935 1.019435 2.166410 3.257635 3.228859 2.121682 2.797979 2.617949 4.679855 2.759461 4.131325 4.616970 4.757914 6.467538 7.155588 7.050641 0.000000 6.877973 3.206224 7.033543 4.059593 3.212184 2.779393 2.792053 4.156805 4.780932 4.099721 2.182839 1.108699 5.165380 4.955263 2.181662 6.227293 2.939034 8.349249 8.839281 5.204174 2.311385 0.000000 7.005675 3.134023 7.138809 3.975359 2.482336 2.899810 2.868711 4.240060 4.895053 4.228395 2.179600 1.109989 5.222911 5.090013 2.163004 6.344192 2.603740 8.480770 9.248951 4.965608 2.417572 1.777123 0.000000 4.566482 3.821027 2.795345 8.795872 8.126734 4.331224 3.316073 2.156605 2.975662 4.214809 4.018010 5.514631 1.105486 5.571730 6.449189 3.196160 7.772620 5.391938 6.081341 10.127294 5.281047 5.992122 5.781721 0.000000 4.512557 3.910355 2.715179 8.825120 8.385311 4.339751 3.340909 2.156776 2.944689 4.200577 4.066614 5.543986 1.104686 5.552943 6.462877 3.134860 7.892822 5.321410 5.578928 10.234046 5.302706 5.760298 6.078349 1.758011 0.000000 5.611800 2.334706 4.094375 7.396290 7.095612 4.081538 2.731161 2.151294 3.518151 4.460253 2.867726 4.401400 1.099325 5.953342 5.085237 4.244029 6.523831 6.642506 7.131944 8.802531 4.897396 4.904443 4.945043 1.799622 1.807187 0.000000 2.684911 6.736099 4.571387 9.523314 8.016775 3.241432 4.357217 4.269141 3.028934 2.156245 5.670030 6.016814 5.597288 1.103315 7.527126 3.356024 8.256779 3.871214 4.332909 10.496026 3.539680 5.534272 5.940334 5.997175 5.707421 6.384111 0.000000 2.685838 6.710655 4.573144 9.544627 7.791514 3.239172 4.351268 4.264351 3.028451 2.156212 5.661676 6.025819 5.593098 1.103375 7.556714 3.358677 8.187799 3.881615 4.889803 10.442751 3.527282 5.810900 5.672681 5.722487 5.962334 6.388543 1.762872 0.000000 3.988175 6.291398 5.624169 8.333850 6.584751 2.617752 4.011966 4.443460 3.537781 2.161726 5.082710 5.048548 5.930952 1.105120 6.544245 4.372739 7.018923 5.314189 6.019860 9.156270 2.436294 4.594769 4.725378 6.341811 6.333061 6.515806 1.796034 1.795556 0.000000 8.838397 3.042620 8.460809 2.512394 3.269960 4.911390 4.299289 5.486239 6.539066 6.228372 2.980238 2.203138 5.932660 7.294892 1.103046 7.928206 2.152527 10.254167 10.681821 3.968321 4.662853 2.463758 3.082771 6.768015 6.514502 5.230359 7.854259 8.107110 7.031082 0.000000 8.709862 2.420025 8.179900 2.784708 3.076518 4.863963 4.073551 5.195525 6.354864 6.168869 2.636300 2.167141 5.512718 7.332876 1.107743 7.722094 2.149109 10.108260 10.747117 4.135280 4.720963 3.071551 2.644389 6.120074 6.315976 4.739633 8.068170 7.955401 7.150185 1.754731 0.000000 2.121772 8.115881 2.415758 12.476806 11.198837 6.079519 6.247146 5.080416 3.991229 4.829783 7.643739 8.750159 5.347657 4.951644 10.140468 2.576939 11.229916 1.104127 2.187118 13.660402 6.935207 8.746581 8.746849 4.990931 5.128341 6.443282 4.751580 4.525733 6.042018 10.496872 10.203626 0.000000 2.055153 8.830476 3.740273 12.696028 11.204937 6.104748 6.663983 5.770873 4.415369 4.738749 8.122639 8.978719 6.433982 4.299542 10.466006 3.290588 11.394017 1.102361 2.196897 13.770565 6.777924 8.821151 8.862495 6.241345 6.308452 7.512341 3.938967 3.732489 5.289529 10.860890 10.689615 1.809462 0.000000 3.446940 9.713831 4.115894 13.890450 12.709075 7.457455 7.768981 6.680926 5.527204 6.161084 9.177355 10.188601 6.989527 5.982066 11.590112 4.204404 12.695588 2.171261 1.106080 15.091143 8.232406 9.943245 10.322520 6.909758 6.461254 8.061267 5.315583 5.778145 6.998790 11.772732 11.811126 2.550311 2.536680 0.000000 2.802180 8.176756 2.845325 12.465304 11.478052 6.272470 6.386253 5.250772 4.282385 5.111865 7.725247 8.814987 5.455953 5.298181 10.141863 3.043335 11.336474 2.180538 1.102640 13.730870 7.122385 8.584202 9.082192 5.529588 4.818004 6.485984 4.686510 5.354546 6.339134 10.242795 10.340844 2.509469 3.108897 1.788838 0.000000 2.729988 8.839325 4.004808 12.634584 11.440699 6.252847 6.748687 5.878089 4.639845 4.985396 8.151841 8.993667 6.483417 4.661416 10.417533 3.635199 11.451466 2.185653 1.104058 13.792220 6.925856 8.607901 9.151333 6.649160 6.013844 7.505884 3.820103 4.685425 5.593335 10.560981 10.773563 3.106264 2.553588 1.790142 1.796169 0.000000 11.839419 6.929628 12.030219 2.133753 2.723294 7.651930 7.652334 9.044771 9.776828 8.981960 6.545879 5.103290 9.811545 9.544577 4.147069 11.243626 2.740689 13.331903 13.926196 1.102987 6.901815 5.144574 5.054688 10.499352 10.536271 9.226042 10.230204 10.243032 8.835511 4.325150 4.736652 13.705374 13.675724 15.025646 13.721721 13.643567 0.000000 12.020450 6.663291 12.015415 2.133313 2.719232 7.871942 7.687987 9.020351 9.873246 9.216053 6.479147 5.207239 9.639507 9.913719 4.109454 11.321721 2.727641 13.496960 14.228827 1.102941 7.228896 5.612512 5.016192 10.185138 10.477877 8.975298 10.723028 10.487409 9.301328 4.544572 4.291415 13.738569 13.855563 15.313320 14.006377 14.076826 1.797370 0.000000 12.767896 7.063040 12.646830 2.058544 3.799038 8.590452 8.304530 9.618288 10.554522 9.961221 7.005116 5.773888 10.137335 10.724440 4.452942 12.005635 3.316035 14.242727 14.813203 1.098744 7.987946 6.009995 5.909253 10.811962 10.849077 9.388973 11.413336 11.429935 10.136488 4.441634 4.719421 14.517761 14.688246 15.913213 14.495999 14.616450 1.816674 1.816512 0.000000 C14H19NO5 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 0 262.15349999999984 AuxInfo=1/0/N:19,13,14,20,18,12,15,8,10,11,17,9,7,16,6,2,5,3,4,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:39OO1O1OO1NC3C3C3C3C3CCCCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s6s9;s2s7;s11;s8;s10;s12;s1s3s9;s4s5s15;s1;s18;s4;s6;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9825430 0.1073715 0.0986324 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= 12561 NPrTT= 64023 LenC2= 10048 LenP2D= 31553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.84D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 222 223 223 223 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -974.102229190647 -973.869238758610 0.232990432037 -974.378892129876 -0.509653371266 -974.415427639607 -0.036535509731 -974.557551290003 -0.142123650396 -974.575763572956 -0.018212282953 -974.578501712410 -0.002738139455 -974.578819812842 -0.000318100431 -974.578889417736 -0.000069604895 -974.578895424240 -0.000006006504 -974.578881322158 0.000014102082 -974.578880641630 0.000000680528 -974.578881759299 -0.000001117669 -974.578881814068 -0.000000054768 -974.578881861442 -0.000000047374 -974.578881864144 -0.000000002702 -974.578881864252 -0.000000000109 -974.578881864294 -0.000000000042 -974.578881864274 0.000000000020 -974.578881864 19 9.699938433104e+02 -5.268201181717e+03 1.828545055675e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296939. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 4.85D+02 1.57D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.18D+02 3.25D+00. 117 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 6.23D-01 4.82D-02. 117 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.43D-04 1.10D-03. 75 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.72D-08 1.03D-05. 10 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.75D-12 1.21D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.06D-15 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 555 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.116 -10.785 178.166 -4.188 1.837 107.052 421.699 -33.557 381.818 -15.977 10.851 177.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2771.200S 2018-01-10T14:13:58.000+01:00 -18.81079 -18.79688 -18.76492 -18.74973 -18.74684 -14.06728 -10.03260 -10.02427 -9.99019 -9.96971 -9.95325 -9.95322 -9.94262 -9.92704 -9.91832 -9.91777 -9.91642 -9.91455 -9.89212 -9.87472 -1.01151 -0.99493 -0.94217 -0.93332 -0.92095 -0.91848 -0.74690 -0.73674 -0.72376 -0.69536 -0.67401 -0.65357 -0.63784 -0.61797 -0.59487 -0.56120 -0.53693 -0.50615 -0.50013 -0.48642 -0.46878 -0.45273 -0.44645 -0.43425 -0.42201 -0.41626 -0.41292 -0.41070 -0.39662 -0.39341 -0.38450 -0.38092 -0.37734 -0.37312 -0.36888 -0.36109 -0.35353 -0.35113 -0.34196 -0.34019 -0.33763 -0.33346 -0.32183 -0.31784 -0.31274 -0.30654 -0.30485 -0.28903 -0.26147 -0.24861 -0.23361 -0.22976 -0.22190 -0.20519 -0.20009 -0.08288 -0.06310 -0.04831 0.03065 0.03401 0.04157 0.05601 0.06416 0.07980 0.08947 0.09560 0.09934 0.10550 0.11116 0.11430 0.13022 0.13657 0.14376 0.14895 0.15363 0.15988 0.16299 0.16706 0.16826 0.16911 0.17018 0.17056 0.18043 0.18170 0.19193 0.19509 0.19925 0.20170 0.20776 0.21803 0.22497 0.22764 0.23293 0.23340 0.23998 0.24736 0.25319 0.25562 0.25763 0.26734 0.27452 0.27839 0.28453 0.28492 0.29133 0.29607 0.30488 0.31161 0.31870 0.32674 0.33072 0.33957 0.34442 0.35737 0.36526 0.37120 0.37965 0.39279 0.39718 0.39776 0.40774 0.41622 0.42427 0.43530 0.44034 0.45675 0.45887 0.48153 0.48750 0.50098 0.50623 0.51159 0.51999 0.52984 0.53518 0.54535 0.55117 0.58224 0.59190 0.61505 0.65536 0.66837 0.69595 0.71192 0.73049 0.73385 0.73965 0.76555 0.78797 0.80098 0.80899 0.81668 0.82344 0.83408 0.83884 0.85504 0.85674 0.87225 0.88230 0.89081 0.90631 0.92933 0.94394 0.94991 0.95435 0.97588 1.00950 1.02421 1.03537 1.04400 1.04633 1.06917 1.07198 1.08077 1.08483 1.09163 1.09703 1.10356 1.10672 1.11284 1.12582 1.15490 1.16187 1.20188 1.21748 1.26785 1.27441 1.29161 1.30507 1.32650 1.36674 1.43290 1.45363 1.63557 1.67740 1.71060 1.71245 1.76308 22.32413 22.41106 22.47855 22.49938 22.50043 22.57258 22.58667 22.61503 22.62355 22.64601 22.65825 22.66753 22.70456 22.79232 31.48042 41.49575 41.52795 41.53664 41.55359 41.56924 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 39 O O O O O N 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 -0.299129 -0.241481 -0.262096 -0.260633 -0.254181 -0.476584 0.111481 0.200772 -0.038783 0.300578 0.122082 -0.530844 -0.792809 -0.764556 -0.508802 0.159160 0.240700 -0.257541 -0.666199 -0.504904 0.334447 0.232482 0.266294 0.241386 0.240746 0.275466 0.259693 0.261340 0.204392 0.259292 0.286987 0.236193 0.216756 0.216197 0.253772 0.220314 0.239766 0.242350 0.235894 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O N C C C C C C C C C C C C C C -0.299129 -0.241481 -0.262096 -0.260633 -0.254181 -0.142137 0.111481 0.200772 -0.038783 0.300578 0.122082 -0.032067 -0.035211 -0.039131 0.037476 0.159160 0.240700 0.195408 0.024084 0.213107 0.00000 -5.51347847e-02 -2.04557646e+00 4.74765889e-01 2.82116076e+02 -1.07849417e+01 1.78166205e+02 -4.18807699e+00 1.83700071e+00 1.07052040e+02 -5.5915 -2.6775 -0.0012 -0.0011 -0.0007 3.5416 13.4079 20.4273 32.8432 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3899 20.3886 32.8401 38.8907 44.9212 64.8825 77.1158 83.9612 91.8274 95.1665 105.1775 109.1653 129.9055 153.9646 160.5802 180.2695 187.9077 223.4882 249.0354 259.6997 272.3642 295.3435 315.9266 329.9721 343.2212 403.2124 412.4705 457.7355 476.9496 528.0478 555.7016 579.9892 602.5977 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