Gaussian 09 GINC-KIMIK2022 CBGUSER 000122083 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.12589999999994 0 1 AuxInfo=1/0/N:6,13,7,11,8,14,9,10,12,15,5,4,3,1,2/CRV:10.3,15.1/rA:38OO1NNNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3;s10;s4s8;s11;s5s13;s1s2s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s3;s13;s13;s14;s14;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27397.inp" -scrdir="/scratch/" chk=000122083.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000122083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 38 15 9 10 29 12 34 35 14 36 37 7 8 16 17 9 18 19 12 20 21 22 23 11 24 25 13 26 27 15 28 14 30 31 32 33 1.3559 0.9809 1.2259 1.4581 1.4561 1.0196 1.4635 1.0193 1.0195 1.458 1.0191 1.0192 1.5308 1.5346 1.0968 1.0966 1.5287 1.0972 1.0972 1.534 1.0979 1.0974 1.0968 1.0968 1.5286 1.0967 1.097 1.5322 1.0974 1.0972 1.5146 1.0964 1.5301 1.0978 1.0978 1.0955 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 9 9 10 12 12 34 14 14 36 7 7 7 8 8 16 6 6 6 9 9 18 6 6 6 12 12 20 3 3 3 7 7 22 3 3 3 11 11 24 10 10 10 13 13 26 4 4 4 8 8 15 11 11 11 14 14 30 5 5 5 13 13 32 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 38 10 29 29 34 35 35 36 37 37 8 16 17 16 17 17 9 18 19 18 19 19 12 20 21 20 21 21 7 22 23 22 23 23 11 24 25 24 25 25 13 26 27 26 27 27 8 15 28 15 28 28 14 30 31 30 31 31 13 32 33 32 33 33 2 12 12 111.9252 110.897 109.796 109.8496 109.5601 109.6458 106.1661 109.4053 109.628 106.331 113.5836 108.9397 108.4306 109.2217 109.6858 106.7511 111.056 109.2977 109.3863 109.9159 109.9356 107.1639 114.716 108.8359 108.5499 108.8972 109.2389 106.2694 110.3304 110.2174 109.939 109.3632 109.0725 107.8708 110.3461 110.0167 110.2015 109.0467 109.3377 107.8429 111.053 109.9273 109.9726 109.241 109.398 107.1631 111.3684 107.6611 108.0094 113.0225 109.3161 107.2628 113.552 109.0209 109.0678 109.103 109.1886 106.6809 112.3591 108.7423 109.0258 109.5779 109.6575 107.3452 122.6791 114.1727 123.1428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 38 38 10 10 10 29 29 29 9 9 9 29 29 29 34 34 34 35 35 35 36 36 36 37 37 37 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 3 3 3 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 4 4 8 8 28 28 11 11 11 30 30 30 31 31 31 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 2 12 7 22 23 7 22 23 11 24 25 11 24 25 8 15 28 8 15 28 13 32 33 13 32 33 9 18 19 9 18 19 9 18 19 12 20 21 12 20 21 12 20 21 3 22 23 3 22 23 3 22 23 4 15 28 4 15 28 4 15 28 13 26 27 13 26 27 13 26 27 14 30 31 14 30 31 14 30 31 1 2 1 2 1 2 5 32 33 5 32 33 5 32 33 0.2335 179.4201 179.5671 -59.5525 59.2289 -58.8511 62.0293 -179.1893 -179.6631 -59.297 59.4885 58.7866 179.1527 -62.0618 56.491 -179.0852 -63.555 172.6316 -62.9447 52.5856 176.3039 -62.2171 54.5276 60.0634 -178.4576 -61.7129 -178.9866 -57.5507 59.4937 -57.0088 64.4271 -178.5284 58.8109 -179.7532 -62.7088 -177.0628 -54.8055 60.4527 61.116 -176.6266 -61.3685 -55.5583 66.699 -178.0428 -179.66 58.9508 -58.8027 59.2669 -62.1222 -179.8758 -58.4624 -179.8515 62.3949 59.7115 -61.6365 178.9824 -62.5126 176.1394 56.7583 -178.177 60.4749 -58.9062 -179.6368 -58.6292 59.1281 59.4165 -179.5759 -61.8186 -58.2738 62.7337 -179.509 178.8724 57.0093 -59.1203 57.4618 -64.4013 179.4691 -59.5558 178.5811 62.4516 175.7704 -5.0474 -60.8095 118.3728 59.7486 -121.0691 179.8939 58.8936 -58.6902 -58.2886 -179.289 63.1272 57.9537 -63.0466 179.3696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 209 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46137 LenC2= 7383 LenP2D= 23483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.35D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00303 0.00336 0.00344 0.00365 0.00378 0.00388 0.00441 0.00450 0.00583 0.00916 0.00945 0.01580 0.02266 0.02466 0.02957 0.03456 0.03505 0.03517 0.03530 0.03543 0.04274 0.04283 0.04310 0.04428 0.04736 0.04794 0.04818 0.04825 0.04835 0.04898 0.05433 0.05564 0.05583 0.05666 0.06776 0.08282 0.08337 0.08366 0.08383 0.08454 0.09204 0.09241 0.09251 0.11751 0.12159 0.12217 0.12225 0.12230 0.12331 0.12709 0.12761 0.12857 0.15838 0.15914 0.16018 0.16066 0.16362 0.17599 0.18738 0.21538 0.21861 0.21901 0.21905 0.21963 0.21988 0.22081 0.22704 0.23940 0.25099 0.25978 0.28671 0.29098 0.29363 0.29398 0.29503 0.29562 0.29853 0.32803 0.33489 0.33914 0.33929 0.33944 0.33977 0.33994 0.33995 0.34003 0.34016 0.34028 0.34043 0.34050 0.34066 0.34128 0.34156 0.34191 0.34366 0.36801 0.37241 0.37398 0.40388 0.44226 0.44376 0.44425 0.44475 0.44785 0.48485 0.51919 0.91898 RFO step: Lambda=-5.15280394D-08. 1 2 3 0.00109095 0.00000107 0.00000000 0.00000097 0.00000036 0.00000036 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 D92 D93 D94 D95 2.64395 1.88094 2.36527 2.79597 2.79543 1.94868 2.76451 1.92479 1.93148 2.79281 1.93621 1.93789 2.91805 2.91219 2.09804 2.09252 2.91208 2.10097 2.09309 2.95400 2.09426 2.09159 2.11951 2.09505 2.91208 2.09493 2.11991 2.91841 2.10091 2.09278 2.88515 2.11093 2.91426 2.10042 2.09203 2.09251 2.11522 1.90269 2.00328 1.93762 1.93725 2.02985 2.01584 2.02142 1.99925 1.98325 1.95124 1.96403 1.90833 1.91973 1.91192 1.89034 1.86691 1.96807 1.91166 1.92139 1.90653 1.89304 1.85991 1.98131 1.91018 1.93091 1.86451 1.89743 1.87552 1.94198 1.96785 1.88282 1.90497 1.90681 1.85662 1.94178 1.88212 1.96804 1.90772 1.90503 1.85640 1.96871 1.90674 1.89289 1.90946 1.92336 1.85939 1.96611 1.89232 1.96813 1.94279 1.85910 1.83136 1.96987 1.91009 1.92688 1.90452 1.88896 1.86012 1.93312 1.88405 1.98821 1.90035 1.89425 1.86093 2.12941 1.95209 2.20156 -0.00026 -3.12595 3.13101 -1.00515 1.03970 -0.93772 1.20930 -3.02903 -3.11782 -1.02597 1.01828 0.95072 3.04257 -1.19636 1.47016 -2.65493 -0.63492 -2.35709 -0.19900 1.82101 -2.95771 -0.87873 1.18431 1.05307 3.13204 -1.08809 -3.12377 -0.99682 1.04278 -0.99503 1.13192 -3.11166 1.05014 -3.10610 -1.06650 -2.99164 -0.91046 1.15293 1.16484 -3.03718 -0.97378 -0.86559 1.21558 -3.00421 -3.13012 0.97039 -1.05311 1.02322 -1.15945 3.10023 -0.99746 3.10305 1.07955 1.08016 -1.04967 -3.03651 -1.02694 3.12641 1.13957 -3.04602 1.10733 -0.87951 -3.13979 -1.01216 1.00792 1.06679 -3.08877 -1.06869 -0.95698 1.17065 -3.09246 -3.14083 1.01787 -1.02427 1.01626 -1.10822 3.13283 -1.02254 3.13615 1.09402 -3.10156 0.05673 -0.92954 2.22875 1.07457 -2.05032 3.14058 1.07147 -0.94775 -1.01497 -3.08408 1.17988 1.00265 -1.06646 -3.08568 -0.00011 0.00000 0.00006 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00007 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00005 -0.00008 -0.00003 -0.00009 -0.00007 -0.00008 -0.00013 0.00000 0.00001 0.00006 0.00008 0.00000 0.00003 0.00006 -0.00002 0.00000 -0.00026 -0.00001 0.00004 0.00001 -0.00002 0.00006 -0.00002 0.00001 0.00008 -0.00001 -0.00001 0.00009 0.00002 -0.00004 0.00002 0.00002 0.00002 0.00006 0.00005 0.00010 0.00003 0.00003 0.00032 0.00028 0.00031 0.00015 0.00008 -0.00003 0.00007 0.00000 -0.00014 0.00000 0.00007 -0.00001 -0.00016 0.00002 -0.00002 0.00002 0.00012 0.00004 -0.00003 0.00003 -0.00001 0.00003 0.00004 -0.00006 0.00007 0.00002 0.00003 -0.00012 -0.00004 0.00005 0.00008 0.00003 0.00003 -0.00006 -0.00013 0.00004 -0.00010 0.00002 0.00005 0.00003 -0.00003 0.00004 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-0.00025 -0.00037 -0.00043 -0.00036 -0.00025 -0.00044 -0.00047 -0.00030 -0.00049 -0.00052 -0.00028 -0.00047 -0.00050 0.00007 0.00001 0.00015 0.00005 0.00000 0.00013 0.00013 0.00008 0.00021 -0.00001 -0.00002 0.00007 0.00002 0.00001 0.00010 -0.00004 -0.00005 0.00004 -0.00133 -0.00159 -0.00103 -0.00128 -0.00098 -0.00123 -0.00010 -0.00015 -0.00004 -0.00014 -0.00020 -0.00008 -0.00004 -0.00009 0.00002 2.64385 1.88092 2.36527 2.79593 2.79536 1.94866 2.76446 1.92471 1.93138 2.79268 1.93622 1.93791 2.91811 2.91220 2.09805 2.09253 2.91213 2.10096 2.09308 2.95384 2.09426 2.09163 2.11953 2.09504 2.91213 2.09492 2.11993 2.91846 2.10089 2.09276 2.88537 2.11090 2.91422 2.10045 2.09206 2.09253 2.11529 1.90285 2.00339 1.93767 1.93733 2.03028 2.01615 2.02182 1.99935 1.98322 1.95118 1.96411 1.90833 1.91964 1.91192 1.89036 1.86689 1.96791 1.91171 1.92135 1.90656 1.89314 1.85995 1.98135 1.91013 1.93080 1.86463 1.89754 1.87541 1.94206 1.96793 1.88281 1.90485 1.90677 1.85664 1.94185 1.88213 1.96811 1.90765 1.90492 1.85641 1.96858 1.90679 1.89296 1.90947 1.92333 1.85944 1.96638 1.89239 1.96778 1.94266 1.85917 1.83140 1.96988 1.91004 1.92676 1.90455 1.88909 1.86014 1.93305 1.88416 1.98833 1.90030 1.89420 1.86089 2.12944 1.95207 2.20156 -0.00028 -3.12621 3.13054 -1.00567 1.03925 -0.93794 1.20904 -3.02923 -3.11710 -1.02528 1.01904 0.95120 3.04302 -1.19585 1.47077 -2.65426 -0.63436 -2.35479 -0.19664 1.82327 -2.96050 -0.88157 1.18156 1.05029 3.12922 -1.09083 -3.12428 -0.99737 1.04228 -0.99549 1.13143 -3.11211 1.04960 -3.10666 -1.06701 -2.99169 -0.91037 1.15279 1.16473 -3.03714 -0.97397 -0.86569 1.21563 -3.00440 -3.13041 0.97005 -1.05339 1.02295 -1.15977 3.09998 -0.99783 3.10262 1.07919 1.07991 -1.05011 -3.03698 -1.02724 3.12593 1.13906 -3.04630 1.10687 -0.88001 -3.13972 -1.01215 1.00807 1.06684 -3.08877 -1.06856 -0.95685 1.17073 -3.09225 -3.14084 1.01785 -1.02420 1.01628 -1.10821 3.13293 -1.02258 3.13611 1.09406 -3.10289 0.05514 -0.93057 2.22747 1.07359 -2.05156 3.14048 1.07132 -0.94780 -1.01511 -3.08428 1.17980 1.00261 -1.06655 -3.08567 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000012 0.007294 0.001091 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.452989e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 38 15 9 10 29 12 34 35 14 36 37 7 8 16 17 9 18 19 12 20 21 22 23 11 24 25 13 26 27 15 28 14 30 31 32 33 1.3991 0.9953 1.2516 1.4796 1.4793 1.0312 1.4629 1.0186 1.0221 1.4779 1.0246 1.0255 1.5442 1.5411 1.1102 1.1073 1.541 1.1118 1.1076 1.5632 1.1082 1.1068 1.1216 1.1087 1.541 1.1086 1.1218 1.5444 1.1118 1.1074 1.5268 1.1171 1.5422 1.1115 1.1071 1.1073 1.1193 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 9 9 10 12 12 34 14 14 36 7 7 7 8 8 16 6 6 6 9 9 18 6 6 6 12 12 20 3 3 3 7 7 22 3 3 3 11 11 24 10 10 10 13 13 26 4 4 4 8 8 15 11 11 11 14 14 30 5 5 5 13 13 32 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 38 10 29 29 34 35 35 36 37 37 8 16 17 16 17 17 9 18 19 18 19 19 12 20 21 20 21 21 7 22 23 22 23 23 11 24 25 24 25 25 13 26 27 26 27 27 8 15 28 15 28 28 14 30 31 30 31 31 13 32 33 32 33 33 2 12 12 109.016 114.7794 111.0173 110.996 116.3018 115.4993 115.819 114.5486 113.6319 111.7976 112.5308 109.3394 109.9925 109.5449 108.3086 106.966 112.762 109.5301 110.0874 109.236 108.4635 106.5652 113.5206 109.4453 110.6329 106.8288 108.7147 107.4595 111.2672 112.7497 107.8776 109.1469 109.2523 106.3764 111.2556 107.8377 112.7602 109.3041 109.1501 106.3639 112.799 109.2482 108.4547 109.404 110.2001 106.5349 112.6497 108.422 112.7658 111.3136 106.5184 104.929 112.8654 109.4403 110.402 109.121 108.2295 106.5771 110.7596 107.9482 113.916 108.8823 108.5327 106.6237 122.0063 111.8463 126.1403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 38 38 10 10 10 29 29 29 9 9 9 29 29 29 34 34 34 35 35 35 36 36 36 37 37 37 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 3 3 3 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 4 4 8 8 28 28 11 11 11 30 30 30 31 31 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 2 12 7 22 23 7 22 23 11 24 25 11 24 25 8 15 28 8 15 28 13 32 33 13 32 33 9 18 19 9 18 19 9 18 19 12 20 21 12 20 21 12 20 21 3 22 23 3 22 23 3 22 23 4 15 28 4 15 28 4 15 28 13 26 27 13 26 27 13 26 27 14 30 31 14 30 31 14 30 31 1 2 1 2 1 2 5 32 33 5 32 33 5 32 -0.0151 -179.1038 179.3938 -57.5909 59.5707 -53.7273 69.288 -173.5504 -178.6381 -58.7837 58.3432 54.4721 174.3266 -68.5466 84.2341 -152.1165 -36.3783 -135.0511 -11.4018 104.3365 -169.4641 -50.3478 67.8562 60.3366 179.4528 -62.3431 -178.979 -57.1137 59.7469 -57.0109 64.8544 -178.285 60.1684 -177.9663 -61.1057 -171.4081 -52.1657 66.0583 66.7402 -174.0174 -55.7933 -49.5949 69.6475 -172.1285 -179.3427 55.5995 -60.3386 58.6259 -66.4319 177.6301 -57.1503 177.7919 61.8538 61.8884 -60.1418 -173.9794 -58.8395 179.1303 65.2927 -174.5243 63.4455 -50.3921 -179.8966 -57.9925 57.7496 61.1227 -176.9733 -61.2312 -54.831 67.0731 -177.1848 -179.9562 58.3195 -58.6861 58.2277 -63.4966 179.4977 -58.5874 179.6883 62.6827 -177.7065 3.2504 -53.259 127.6979 61.5682 -117.4749 179.9422 61.3909 -54.3023 -58.1535 -176.7048 67.602 57.4478 -61.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12589999999994 AuxInfo=1/0/N:6,13,7,11,8,14,9,10,12,15,5,4,3,1,2/CRV:10.3,15.1/rA:38OO1NNNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3;s10;s4s8;s11;s5s13;s1s2s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s3;s13;s13;s14;s14;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266362 0.000000 7.025466 7.239518 0.000000 3.638065 2.656617 6.680803 0.000000 12.953312 12.954180 6.258042 12.653374 0.000000 3.662154 3.680906 3.807893 3.036863 9.928020 0.000000 4.842608 5.168601 2.451853 4.431469 8.699463 1.530803 0.000000 2.991278 3.489877 5.015993 2.476109 11.252307 1.534607 2.564785 0.000000 5.822251 5.825840 1.458074 5.371910 7.405956 2.522232 1.528663 3.909351 0.000000 8.081632 8.081642 1.456147 7.704046 5.005780 4.922320 3.754751 6.273419 2.400201 0.000000 9.358829 9.527174 2.450451 9.050611 3.853801 6.231421 4.901131 7.465828 3.755343 1.528577 0.000000 2.411348 2.413970 6.357054 1.463541 12.511506 2.583936 3.948450 1.533992 5.105894 7.505840 8.797613 0.000000 10.524759 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13227 0.85946 0.94997 0.86480 1.26175 1.06886 1.15174 0.50037 0.25947 0.35206 1.13250 0.85918 0.97686 0.83582 1.01620 1.23319 1.14444 0.36392 0.35765 0.28978 1.15936 0.83091 0.83870 0.76208 0.91149 1.21173 0.93235 0.06755 0.43838 0.08373 1.15942 0.83094 0.84499 0.82281 1.06498 1.00847 0.98408 0.33082 0.25376 0.25172 1.15941 0.83098 0.84664 0.78664 0.92306 0.95763 1.17942 0.15173 0.17179 0.51422 1.17423 0.81423 0.72285 0.60924 0.85615 0.90938 0.91681 0.03335 0.16065 0.15397 1.17425 0.81417 0.72426 0.60966 0.86770 0.91429 0.89554 0.06520 0.17861 0.14906 1.17426 0.81417 0.72531 0.62646 0.84740 0.91499 0.91344 0.01837 0.19311 0.20124 1.17429 0.81420 0.73257 0.61019 0.82197 0.91754 0.91391 0.02802 0.19854 0.19079 1.17429 0.81421 0.73298 0.60711 0.83986 0.90628 0.90788 0.03039 0.19086 0.18591 1.17426 0.81419 0.72500 0.60635 0.86404 0.91677 0.89582 0.06597 0.18027 0.15032 1.17429 0.81408 0.73228 0.59788 0.92403 0.86533 0.83516 0.14062 0.14181 -0.01124 1.17426 0.81423 0.72658 0.59165 0.86356 0.90381 0.90852 0.04604 0.15469 0.16644 1.17429 0.81427 0.73284 0.60575 0.83628 0.91762 0.89228 0.07639 0.21731 0.16782 1.17459 0.81388 0.81130 0.20121 0.73303 0.92388 0.80537 0.18601 0.12292 0.08751 0.51975 0.27943 0.51501 0.25908 0.51948 0.30213 0.51634 0.26796 0.51800 0.27028 0.51532 0.25815 0.52293 0.29378 0.52053 0.26343 0.52064 0.26502 0.52307 0.29731 0.51908 0.30294 0.51590 0.26452 0.52005 0.23957 0.51417 0.25657 0.51900 0.30301 0.51554 0.26796 0.52138 0.26167 0.52449 0.29399 0.51066 0.23046 0.50947 0.21592 0.51214 0.22677 0.51122 0.24195 0.47703 0.14111 0.7869 0.1315 -3.8048 3.8875 -82.9884 -86.6324 -99.7662 -14.4219 5.1878 -8.0345 6.8073 3.1633 -9.9706 -14.4219 5.1878 -8.0345 79.1956 16.5064 -5.6644 38.6203 5.0225 -140.0155 14.0522 -3.2841 -6.3320 -27.7194 -10252.4418 -438.0084 -405.1206 -420.4517 792.1194 58.3874 -45.9585 14.8432 -11.4617 -1688.4259 -2204.8225 -142.9396 -218.3538 -56.0542 7.9074 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 0 194.12589999999994 AuxInfo=1/0/N:6,13,7,11,8,14,9,10,12,15,5,4,3,1,2/CRV:10.3,15.1/rA:38OO1NNNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3;s10;s4s8;s11;s5s13;s1s2s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s3;s13;s13;s14;s14;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319586 0.000000 6.952646 7.462137 0.000000 3.676069 2.754012 6.742347 0.000000 13.029210 13.386396 6.324318 12.847170 0.000000 3.489744 3.791415 3.874421 3.088324 10.110126 0.000000 4.718872 5.313793 2.493553 4.446153 8.815531 1.544164 0.000000 2.895826 3.601278 5.059282 2.518923 11.380028 1.541066 2.565737 0.000000 5.706499 6.019973 1.479564 5.445407 7.546233 2.569136 1.541004 3.943085 0.000000 8.072568 8.400322 1.479280 7.861204 5.055420 5.060266 3.845922 6.382872 2.492398 0.000000 9.354580 9.841971 2.493150 9.162852 3.869845 6.353658 4.981508 7.545501 3.845763 1.541005 0.000000 2.424521 2.480251 6.423733 1.462918 12.693966 2.596378 3.966148 1.563187 5.162009 7.650335 8.912929 0.000000 10.580275 10.927585 3.874613 10.387577 2.485580 7.626190 6.354513 8.914258 5.060958 2.569849 1.544356 10.212518 0.000000 11.871241 12.342967 5.064947 11.691654 1.477894 8.919018 7.551665 10.113917 6.388141 3.947935 2.571799 11.482402 1.542161 0.000000 1.399121 1.251646 6.866803 2.425441 12.994560 3.080340 4.552948 2.551367 5.503035 7.957461 9.316196 1.526758 10.515916 11.861442 0.000000 2.998119 3.370158 4.166050 3.546906 10.211213 1.110237 2.180036 2.179976 2.790333 5.190968 6.563431 2.897861 7.737303 9.089925 2.793153 0.000000 4.072531 3.720922 4.185452 2.666597 10.218765 1.107312 2.186272 2.161742 2.824202 5.216137 6.571289 2.742273 7.750922 9.092589 3.296376 1.782201 0.000000 4.627557 5.688501 2.732924 5.066172 8.921689 2.183658 1.111786 2.790371 2.177077 4.129186 5.086627 4.292244 6.514575 7.608527 4.785100 2.544980 3.102328 0.000000 5.409894 5.914676 2.707529 4.522159 8.874477 2.187717 1.107617 2.818139 2.163937 4.100175 5.043212 4.224628 6.472971 7.559383 5.116953 3.100398 2.534445 1.779062 0.000000 3.904071 4.485916 5.131772 2.730508 11.399048 2.177197 2.748891 1.108234 4.206179 6.516076 7.551579 2.162136 8.973526 10.085837 3.480525 3.092974 2.555568 3.034756 2.544501 0.000000 2.594528 4.003880 5.264932 3.449364 11.544004 2.191353 2.876216 1.106820 4.287909 6.627120 7.703180 2.186063 9.106590 10.246328 2.811728 2.500129 3.086895 2.653119 3.256491 1.785856 0.000000 5.392523 5.728104 2.174982 5.688881 7.721339 2.779755 2.183223 4.215586 1.121597 2.793241 4.228284 5.293079 5.268625 6.667298 5.315851 2.534505 3.127281 2.551765 3.091466 4.732358 4.439551 0.000000 6.111246 6.009806 2.103646 5.248695 7.635519 2.813887 2.174959 4.247874 1.108653 2.726688 4.135010 5.268143 5.187614 6.571836 5.659909 3.137106 2.615455 3.091716 2.501481 4.433452 4.829504 1.785573 0.000000 8.352490 8.380715 2.102836 7.717601 5.198590 5.179903 4.134841 6.568007 2.719825 1.108588 2.175581 7.713408 2.821788 4.251011 8.055599 5.374202 5.097005 4.671213 4.285292 6.659781 6.982394 3.108135 2.482418 0.000000 7.968525 8.312867 2.175025 8.145946 5.146454 5.273697 4.228174 6.661256 2.798955 1.121806 2.183422 7.854842 2.774741 4.220900 7.947673 5.164458 5.488975 4.414185 4.729153 6.967380 6.829696 2.632013 3.127789 1.785543 0.000000 9.283013 10.024984 2.727731 9.449285 4.168872 6.513854 5.080536 7.594660 4.129447 2.177215 1.111756 9.032328 2.182171 2.804370 9.405121 6.672766 6.906391 4.939675 5.204791 7.627532 7.592565 4.423117 4.671396 3.092024 2.556568 0.000000 9.644876 10.096925 2.711651 9.114770 4.181865 6.471566 5.048715 7.559582 4.099204 2.163699 1.107449 8.947936 2.189203 2.817897 9.523107 6.858567 6.624209 5.225027 4.865067 7.404330 7.781558 4.728254 4.276206 2.497812 3.091286 1.778553 0.000000 2.640035 3.116048 7.220203 2.157006 13.536292 3.518877 4.727337 2.164330 6.054383 8.522169 9.707669 1.117058 11.065800 12.276216 2.111290 3.840982 3.780364 4.882115 4.881213 2.483891 2.411170 6.222206 6.242056 8.648339 8.757919 9.751118 9.698663 0.000000 6.897553 7.720109 1.031197 7.111493 6.478026 4.131324 2.674573 5.136635 2.084916 2.084411 2.679218 6.592620 4.131015 5.149274 7.008630 4.357909 4.673552 2.473936 2.954602 5.229792 5.126008 2.550464 2.975447 2.975120 2.545476 2.472941 2.970278 7.286465 0.000000 10.475083 10.845599 4.171570 10.588595 2.717794 7.749400 6.569295 9.089675 5.204348 2.803569 2.182445 10.344051 1.111493 2.176381 10.487841 7.700634 7.924033 6.667588 6.864883 9.279546 9.223760 5.172370 5.405177 3.166330 2.542639 2.536188 3.103585 11.221914 4.352286 0.000000 10.830611 10.947173 4.188995 10.325947 2.696463 7.747501 6.576353 9.093565 5.212350 2.819650 2.191488 10.304847 1.107055 2.161475 10.628447 7.895764 7.713649 6.911250 6.641497 9.129243 9.412033 5.467207 5.100700 2.618974 3.104204 3.104923 2.552555 11.210372 4.677277 1.778515 0.000000 12.138377 12.573952 5.205681 11.681379 2.102115 9.034617 7.630722 10.161455 6.569775 4.245483 2.819194 11.543378 2.170176 1.107307 12.056722 9.335350 9.155542 7.743344 7.476843 10.014062 10.347466 7.019191 6.678328 4.426265 4.766921 3.165380 2.612767 12.306714 5.346004 3.086407 2.487341 0.000000 11.780357 12.458336 5.142051 11.874880 2.185933 8.993517 7.572746 10.105031 6.526230 4.207318 2.762049 11.532460 2.174503 1.119324 11.895717 9.135601 9.298641 7.465470 7.616694 10.091754 10.117891 6.765348 6.887454 4.759438 4.411061 2.528928 3.088326 12.264793 4.999799 2.548833 3.081715 1.785548 0.000000 4.481593 3.695790 7.169367 1.018554 13.240474 3.734557 4.906521 2.996933 5.980560 8.330501 9.549875 2.120865 10.809719 12.053503 3.318794 4.374076 3.287128 5.533595 4.757641 2.829166 3.919095 6.373168 5.741173 8.153212 8.728007 9.854611 9.387864 2.426174 7.545668 11.102069 10.724135 11.953408 12.249888 0.000000 3.840012 2.284665 7.302097 1.022093 13.274369 3.660935 5.108148 3.330257 5.925175 8.306915 9.684139 2.114758 10.822472 12.187583 2.453481 3.886673 3.119761 5.767871 5.300521 3.702723 4.200620 6.034256 5.639490 8.095729 8.501326 10.019776 9.700970 2.799239 7.729089 10.960084 10.704577 12.224756 12.417472 1.728857 0.000000 13.931748 14.332466 7.156939 13.710746 1.024598 10.985364 9.647600 12.211786 8.434923 5.957827 4.670025 13.556566 3.405012 2.119482 13.907897 11.128491 11.103744 9.724224 9.642565 12.178202 12.360543 8.661107 8.533605 6.108472 6.113245 4.884870 4.836818 14.371604 7.263515 3.709312 3.605530 2.400925 2.598800 14.065632 14.169170 0.000000 13.008708 13.381580 6.549825 13.053101 1.025487 10.252547 9.015173 11.564015 7.690714 5.221081 4.191565 12.848810 2.748310 2.109702 13.031199 10.242613 10.395524 9.081363 9.195765 11.678271 11.686706 7.716969 7.826437 5.427349 5.088299 4.397725 4.727638 13.711582 6.664173 2.546734 3.044908 2.990880 2.554529 13.516347 13.433314 1.697569 0.000000 0.995348 2.389859 7.477013 4.385375 13.369357 4.182841 5.399785 3.816909 6.209904 8.486542 9.804828 3.288133 10.949063 12.273491 1.963613 3.485275 4.710441 5.297825 6.189609 4.859513 3.521614 5.734233 6.607755 8.769705 8.258783 9.725883 10.186072 3.535244 7.422223 10.749292 11.200712 12.615508 12.180768 5.251433 4.354329 14.296263 13.276897 0.000000 1.9005180 0.1078884 0.1068528 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= 184 184 184 184 184 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 46137 LenC2= 7330 LenP2D= 23287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.43D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 182 184 184 184 184 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -708.163084950392 -708.316107804208 -0.153022853816 -708.461197292626 -0.145089488418 -707.197421793729 1.263775498897 -708.455608430885 -1.258186637157 -708.603536509690 -0.147928078805 -708.604519009377 -0.000982499687 -708.604967490336 -0.000448480959 -708.604987352476 -0.000019862141 -708.605039434523 -0.000052082047 -708.605038560629 0.000000873894 -708.605039699209 -0.000001138581 -708.605039729358 -0.000000030149 -708.605039738168 -0.000000008810 -708.605039739172 -0.000000001003 -708.605039739177 -0.000000000005 -708.605039739172 0.000000000005 -708.605039739 17 7.060574351303e+02 -3.592401002710e+03 1.208406117395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.09584884e-01 5.17537324e-02 -1.49691686e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001893832 -0.004635481 -0.034427013 0.009832269 0.026031549 0.029135293 0.000215706 -0.011029723 0.007827146 -0.000891711 -0.007579847 0.008338346 -0.009344741 0.004636494 0.009462462 0.002607921 -0.000985167 0.001982530 0.007171268 0.001928891 0.003566656 -0.006599401 0.002162008 -0.003601518 0.008868096 -0.010153148 -0.008999774 -0.011991619 -0.007832333 -0.007924684 -0.005778488 0.003496436 0.005576425 0.002614830 -0.002957985 -0.001099549 -0.003666209 -0.002322863 -0.001059040 0.007996785 -0.003641238 -0.002466207 -0.009915704 -0.019184251 0.006579742 0.001242577 0.008149381 0.001025735 0.002721059 -0.000087069 0.006619761 -0.001603512 0.001431590 -0.008905825 -0.003565733 -0.006016165 0.000088466 0.000901858 -0.007906320 0.000655115 0.002596351 0.001688934 -0.006049489 0.005781477 0.014903442 0.003354911 -0.001857164 -0.001579706 0.006134956 0.002147019 -0.002064670 0.006009873 -0.002449668 0.015904975 0.003697387 0.000963328 0.001197316 -0.008692828 0.002095646 -0.006139737 -0.000041480 0.005769933 -0.001382358 -0.017548233 -0.000593591 -0.000804454 -0.010611536 0.000439455 0.008941280 0.000373066 -0.002128923 -0.001294318 0.006305165 0.000073328 -0.007334828 0.000921994 0.007974514 -0.001250227 -0.016026118 -0.008194992 -0.009632891 0.001062655 0.005684017 0.008693845 0.009751907 -0.011899228 -0.005394789 0.001113132 0.002334870 0.011509480 0.005254305 0.002342211 0.010533948 0.002616266 0.034427013 0.008173525 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -708.625496518177 -708.625511458063 -0.000014939887 -708.625511008965 0.000000449098 -708.625511606517 -0.000000597552 -708.625511622531 -0.000000016014 -708.625511629659 -0.000000007128 -708.625511629792 -0.000000000133 -708.625511629787 0.000000000005 -708.625511630 8 7.050704884404e+02 -3.568313039622e+03 1.197083106688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 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 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 -18.817428 -18.774525 -13.971533 -13.966808 -13.963848 -10.041836 -9.952170 -9.911599 -9.907031 -9.906143 -9.892965 -9.883562 -9.882536 -9.882106 -9.880607 -1.024112 -0.943862 -0.809714 -0.808701 -0.788633 -0.714531 -0.697008 -0.670387 -0.631482 -0.603162 -0.562253 -0.537711 -0.529994 -0.517366 -0.508441 -0.467443 -0.436423 -0.434429 -0.427334 -0.420270 -0.412257 -0.405842 -0.396801 -0.389179 -0.382481 -0.377863 -0.364668 -0.354703 -0.350271 -0.341694 -0.320976 -0.316843 -0.307355 -0.303003 -0.296339 -0.287389 -0.284431 -0.282394 -0.274421 -0.270491 -0.268501 -0.240290 -0.176937 -0.166020 -0.156298 -0.056165 0.030580 0.068927 0.070128 0.077020 0.093950 0.094797 0.104588 0.114296 0.118521 0.121272 0.126281 0.130701 0.144286 0.148354 0.155969 0.159808 0.161615 0.167404 0.171202 0.177153 0.184349 0.187249 0.191985 0.193079 0.199805 0.204225 0.207856 0.210676 0.219507 0.228348 0.232688 0.234264 0.241489 0.248670 0.256952 0.266167 0.279557 0.286259 0.299767 0.305387 0.311705 0.314935 0.323804 0.328546 0.343031 0.349620 0.357440 0.368197 0.375866 0.381803 0.396727 0.403003 0.410762 0.419121 0.423496 0.434923 0.445928 0.451767 0.469180 0.479587 0.493155 0.495820 0.498076 0.509512 0.514755 0.529395 0.555567 0.561165 0.585168 0.612199 0.623509 0.638044 0.651811 0.668136 0.698697 0.720788 0.763963 0.778691 0.806413 0.814124 0.814390 0.839683 0.857386 0.871503 0.901255 0.916586 0.935656 0.949709 0.973052 0.975788 0.981635 0.986659 0.997404 1.004006 1.013403 1.015586 1.023738 1.037014 1.041893 1.054216 1.066160 1.129612 1.135087 1.141049 1.145451 1.162793 1.182086 1.189556 1.192319 1.213941 1.228330 1.253841 1.297860 1.356082 1.416967 1.447005 1.479347 1.601964 1.616913 1.688653 22.392163 22.502259 22.540452 22.585637 22.596716 22.623976 22.649685 22.669777 22.681942 22.692153 31.475189 31.483948 31.535594 41.454883 41.523980 29.116103 29.117133 22.049407 22.048877 22.050157 15.957108 15.959253 15.960283 15.959103 15.959035 15.957457 15.957802 15.957641 15.957891 15.957778 2.508098 2.846699 1.751624 1.754965 1.769123 1.414617 1.459710 1.572821 1.569820 1.618074 1.677744 1.524232 1.504865 1.308225 1.243552 1.287261 1.343377 1.242183 1.095137 2.057073 1.219461 1.218060 1.266300 1.380143 1.531856 1.377219 1.169128 1.558809 1.179632 1.807655 1.331419 1.319628 1.363622 1.316450 1.137499 1.319063 1.292520 2.261840 1.065101 1.219219 1.410108 2.376843 1.656577 1.613921 1.628947 2.297671 1.552117 1.232870 1.224388 1.162034 1.097498 1.016902 1.098755 1.190699 1.681183 1.306336 1.421405 1.241606 1.016634 1.322702 1.244424 1.405306 1.356336 1.262373 1.407541 1.288404 1.581557 1.267934 1.312124 1.221844 1.444160 1.259504 1.388204 1.475170 1.516007 1.474397 1.348438 1.465312 1.442513 1.683450 1.744835 1.564608 1.562570 1.677516 1.349777 1.479216 1.094225 1.199789 1.689362 1.320232 1.747537 1.546586 2.019737 1.775252 1.792131 1.869063 1.698663 2.245078 1.855144 1.840369 1.981628 1.994962 1.444935 1.932523 2.581707 2.369992 2.735024 2.174511 2.781577 2.665512 2.027664 2.544659 1.747981 1.806862 2.389276 2.234027 2.095578 2.143463 2.134281 2.400236 2.128413 2.199913 2.616212 2.563877 2.663944 2.516887 2.565052 2.836742 3.073367 2.943350 2.617163 2.932245 3.012374 3.252697 3.106030 2.892399 2.681656 2.790693 3.027798 2.820558 3.053779 2.871347 2.717912 2.756397 2.956833 2.561366 2.782943 2.545030 2.639176 2.705321 2.652596 2.709510 2.762582 2.627803 2.742035 2.650143 2.759202 2.859578 2.958893 3.019302 3.341911 3.086699 2.833009 3.467985 4.802385 5.159552 57.405083 57.410563 57.414253 57.404737 57.406459 57.396971 57.391338 57.384499 57.374662 57.374137 80.073647 80.073388 80.072652 105.853528 105.842205 7.050704884404D+02 PT2576.300S 2017-08-27T18:33:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.400742 -0.209549 -0.236282 -0.551990 -0.521513 -0.350867 -0.392732 -0.428754 -0.402017 -0.389762 -0.392991 -0.214232 -0.349778 -0.434860 0.140293 0.200818 0.225905 0.178385 0.215700 0.211722 0.226529 0.183288 0.216039 0.214340 0.179624 0.177979 0.219582 0.240388 0.229257 0.177984 0.216497 0.216948 0.181515 0.258882 0.274612 0.261098 0.246830 0.381855 0.00000 -10.04184 -9.95217 -9.91160 -9.90703 -9.90614 -9.89296 -9.88356 -9.88254 -9.88211 -9.88061 -1.02411 -0.94386 -0.80971 -0.80870 -0.78863 -0.71453 -0.69701 -0.67039 -0.63148 -0.60316 -0.56225 -0.53771 -0.52999 -0.51737 -0.50844 -0.46744 -0.43642 -0.43443 -0.42733 -0.42027 -0.41226 -0.40584 -0.39680 -0.38918 -0.38248 -0.37786 -0.36467 -0.35470 -0.35027 -0.34169 -0.32098 -0.31684 -0.30736 -0.30300 -0.29634 -0.28739 -0.28443 -0.28239 -0.27442 -0.27049 -0.26850 -0.24029 -0.17694 -0.16602 -0.15630 -0.05616 0.03058 0.06893 0.07013 0.07702 0.09395 0.09480 0.10459 0.11430 0.11852 0.12127 0.12628 0.13070 0.14429 0.14835 0.15597 0.15981 0.16161 0.16740 0.17120 0.17715 0.18435 0.18725 0.19199 0.19308 0.19981 0.20423 0.20786 0.21068 0.21951 0.22835 0.23269 0.23426 0.24149 0.24867 0.25695 0.26617 0.27956 0.28626 0.29977 0.30539 0.31170 0.31493 0.32380 0.32855 0.34303 0.34962 0.35744 0.36820 0.37587 0.38180 0.39673 0.40300 0.41076 0.41912 0.42350 0.43492 0.44593 0.45177 0.46918 0.47959 0.49315 0.49582 0.49808 0.50951 0.51475 0.52939 0.55557 0.56117 0.58517 0.61220 0.62351 0.63804 0.65181 0.66814 0.69870 0.72079 0.76396 0.77869 0.80641 0.81412 0.81439 0.83968 0.85739 0.87150 0.90126 0.91659 0.93566 0.94971 0.97305 0.97579 0.98163 0.98666 0.99740 1.00401 1.01340 1.01559 1.02374 1.03701 1.04189 1.05422 1.06616 1.12961 1.13509 1.14105 1.14545 1.16279 1.18209 1.18956 1.19232 1.21394 1.22833 1.25384 1.29786 1.35608 1.41697 1.44700 1.47935 1.60196 1.61691 1.68865 22.39216 22.50226 22.54045 22.58564 22.59672 22.62398 22.64968 22.66978 22.68194 22.69215 31.47519 31.48395 31.53559 41.45488 41.52398 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 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13237 0.85937 0.95414 0.88935 1.25821 1.05091 1.13615 0.50196 0.26262 0.36872 1.13254 0.85916 0.97681 0.85262 1.02532 1.22812 1.12173 0.36515 0.38263 0.29870 1.15938 0.83097 0.83462 0.76698 0.89732 1.20718 0.93439 0.08363 0.45304 0.10739 1.15917 0.83136 0.81627 0.77015 1.23441 0.95211 0.92772 0.58871 0.17971 0.19282 1.15931 0.83121 0.83229 0.76643 0.92275 0.94435 1.20711 0.17757 0.16961 0.56099 1.17427 0.81425 0.72237 0.62305 0.85257 0.89866 0.91334 0.03997 0.15317 0.16772 1.17430 0.81420 0.72332 0.62494 0.85982 0.90754 0.88942 0.06443 0.18125 0.14913 1.17433 0.81417 0.72702 0.62432 0.83673 0.91116 0.89914 0.02052 0.19214 0.16566 1.17435 0.81424 0.73113 0.61932 0.80756 0.90706 0.90751 0.02794 0.19903 0.18747 1.17435 0.81425 0.73150 0.61753 0.82416 0.89636 0.90135 0.03054 0.19048 0.18309 1.17429 0.81422 0.72356 0.62022 0.85693 0.90978 0.89081 0.06379 0.17748 0.15157 1.17436 0.81411 0.73090 0.60307 0.91165 0.84077 0.84118 0.12358 0.11185 0.01326 1.17431 0.81424 0.72619 0.60129 0.85527 0.89441 0.90507 0.04255 0.15874 0.17260 1.17436 0.81430 0.73128 0.61530 0.81728 0.90375 0.89185 0.06602 0.19227 0.18195 1.17470 0.81389 0.81191 0.24871 0.72117 0.90488 0.78672 0.18365 0.12208 0.08426 0.51459 0.29122 0.50892 0.26465 0.51353 0.31088 0.51197 0.27390 0.51341 0.28071 0.51199 0.27307 0.51291 0.31303 0.51601 0.27383 0.51603 0.27581 0.51281 0.31544 0.51320 0.31311 0.51180 0.27476 0.51001 0.24225 0.50730 0.26044 0.51334 0.31025 0.51153 0.27273 0.51637 0.27589 0.51454 0.31034 0.50134 0.22091 0.48988 0.19530 0.50373 0.22426 0.50319 0.23922 0.47280 0.14683 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.413804 -0.242774 -0.274885 -0.652421 -0.571634 -0.359356 -0.388336 -0.365198 -0.375609 -0.363600 -0.382636 -0.164718 -0.344651 -0.388376 0.148019 0.194199 0.226429 0.175597 0.214124 0.205874 0.214938 0.174055 0.210155 0.208162 0.171754 0.173695 0.213433 0.247733 0.232268 0.176403 0.215743 0.207743 0.175123 0.277744 0.314829 0.272014 0.257585 0.380378 0.00000 1.32022445e-01 1.58090416e-01 -1.09206982e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3356 0.4018 -2.7758 2.8247 -81.7860 -87.1815 -97.1298 -9.8099 3.8384 -5.4974 6.9131 1.5176 -8.4307 -9.8099 3.8384 -5.4974 -34.4041 18.5130 4.5717 37.4188 -3.7139 -108.3123 22.3807 -1.9211 -5.9752 -22.3472 -10376.7329 -419.1214 -382.7149 -230.5761 431.4179 95.5621 -37.5406 36.6363 -8.8707 -1744.0749 -2217.4041 -146.8770 -181.0025 -54.0666 22.2213 0 -708.6255116 8.765E-9 2.611E-5 5.1397168,1.1282786,-6.2679954,-7.2934127,2.8537248,-4.0871909 C01 [X(C10H23N3O2)] 0.1320224 0.1580904 -1.0920698 @ 0.000013857 -0.000035328 0.000116266 0.000011538 0.000035613 0.000050410 -0.000004808 0.000005279 0.000008091 0.000059072 -0.000016690 0.000009018 0.000011224 -0.000035273 0.000004979 -0.000002763 -0.000003661 0.000000051 -0.000005442 -0.000009135 -0.000011185 0.000055257 0.000010823 0.000031035 -0.000006873 -0.000003001 0.000005140 0.000013470 -0.000008236 0.000001156 0.000005698 -0.000015277 -0.000014581 -0.000079555 -0.000055839 0.000011510 -0.000026495 0.000009265 0.000000837 -0.000011183 0.000019500 0.000013078 -0.000001584 0.000065567 -0.000169898 0.000000848 0.000005693 -0.000000520 -0.000003652 0.000004349 0.000005360 -0.000000922 -0.000000650 0.000000061 0.000005574 -0.000001462 0.000001197 -0.000008595 -0.000003604 -0.000008369 -0.000006755 -0.000002722 -0.000010036 0.000008308 0.000007596 -0.000002070 -0.000002654 -0.000000219 0.000000953 0.000000279 0.000000403 0.000001907 -0.000006555 0.000009750 -0.000002255 -0.000001363 -0.000000375 0.000000707 -0.000002432 -0.000000741 0.000003164 0.000008772 -0.000002083 0.000003583 0.000000893 -0.000000466 -0.000003579 0.000003979 0.000006479 -0.000003391 0.000007773 -0.000001437 0.000005399 0.000008924 -0.000007863 0.000009283 0.000000853 -0.000013742 -0.000019221 -0.000020282 0.000005976 -0.000001460 -0.000018998 0.000004479 -0.000012947 -0.000011700 0.000010919 -0.000016210 0.000009724 0.000011771 0.000011000 -0.000003434 0.000004340 -0.000018459 194.12589999999994 AuxInfo=1/0/N:6,13,7,11,8,14,9,10,12,15,5,4,3,1,2/CRV:10.3,15.1/rA:38OO1NNNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3;s10;s4s8;s11;s5s13;s1s2s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s3;s13;s13;s14;s14;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000122083 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C10H23N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12589999999994 0 1 AuxInfo=1/0/N:6,13,7,11,8,14,9,10,12,15,5,4,3,1,2/CRV:10.3,15.1/rA:38OO1NNNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3;s10;s4s8;s11;s5s13;s1s2s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s3;s13;s13;s14;s14;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22242.inp" -scrdir="/scratch/" chk=000122083-Freq.chk nprocshared=8 mem=21GB #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 000122083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000232 0.000043 0.094760 0.027701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.177520e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 957.5339130688 196 452 196 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12589999999994 AuxInfo=1/0/N:6,13,7,11,8,14,9,10,12,15,5,4,3,1,2/CRV:10.3,15.1/rA:38OO1NNNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3;s10;s4s8;s11;s5s13;s1s2s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s3;s13;s13;s14;s14;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319587 0.000000 6.952646 7.462137 0.000000 3.676069 2.754012 6.742347 0.000000 13.029209 13.386395 6.324318 12.847170 0.000000 3.489745 3.791415 3.874421 3.088324 10.110125 0.000000 4.718872 5.313793 2.493553 4.446153 8.815531 1.544164 0.000000 2.895827 3.601278 5.059281 2.518923 11.380027 1.541066 2.565737 0.000000 5.706499 6.019973 1.479564 5.445407 7.546232 2.569136 1.541004 3.943085 0.000000 8.072569 8.400322 1.479280 7.861204 5.055420 5.060266 3.845923 6.382872 2.492398 0.000000 9.354580 9.841971 2.493149 9.162852 3.869845 6.353658 4.981508 7.545501 3.845763 1.541004 0.000000 2.424522 2.480251 6.423732 1.462918 12.693965 2.596377 3.966147 1.563187 5.162009 7.650335 8.912928 0.000000 10.580275 10.927585 3.874614 10.387577 2.485579 7.626190 6.354514 8.914258 5.060958 2.569849 1.544356 10.212518 0.000000 11.871241 12.342966 5.064947 11.691654 1.477893 8.919018 7.551665 10.113916 6.388141 3.947934 2.571799 11.482402 1.542160 0.000000 1.399121 1.251646 6.866803 2.425441 12.994559 3.080340 4.552948 2.551367 5.503035 7.957462 9.316195 1.526758 10.515916 11.861442 0.000000 2.998120 3.370158 4.166050 3.546906 10.211213 1.110237 2.180036 2.179975 2.790333 5.190968 6.563431 2.897860 7.737303 9.089925 2.793153 0.000000 4.072531 3.720921 4.185452 2.666597 10.218765 1.107312 2.186272 2.161741 2.824203 5.216138 6.571289 2.742272 7.750923 9.092589 3.296375 1.782201 0.000000 4.627557 5.688501 2.732924 5.066172 8.921689 2.183658 1.111786 2.790371 2.177077 4.129186 5.086626 4.292243 6.514575 7.608527 4.785100 2.544980 3.102328 0.000000 5.409895 5.914677 2.707529 4.522160 8.874477 2.187717 1.107618 2.818139 2.163937 4.100175 5.043212 4.224628 6.472971 7.559382 5.116954 3.100398 2.534446 1.779062 0.000000 3.904072 4.485916 5.131773 2.730508 11.399048 2.177198 2.748892 1.108235 4.206180 6.516077 7.551579 2.162135 8.973527 10.085837 3.480525 3.092974 2.555569 3.034757 2.544502 0.000000 2.594528 4.003881 5.264932 3.449365 11.544004 2.191353 2.876215 1.106821 4.287909 6.627120 7.703180 2.186063 9.106590 10.246328 2.811728 2.500128 3.086895 2.653119 3.256491 1.785856 0.000000 5.392522 5.728104 2.174983 5.688881 7.721339 2.779755 2.183223 4.215585 1.121597 2.793242 4.228284 5.293079 5.268625 6.667299 5.315851 2.534504 3.127281 2.551765 3.091466 4.732359 4.439551 0.000000 6.111246 6.009805 2.103647 5.248695 7.635519 2.813886 2.174959 4.247873 1.108652 2.726688 4.135009 5.268142 5.187614 6.571836 5.659909 3.137106 2.615455 3.091716 2.501481 4.433452 4.829503 1.785573 0.000000 8.352491 8.380714 2.102837 7.717601 5.198590 5.179903 4.134841 6.568006 2.719825 1.108589 2.175581 7.713407 2.821789 4.251011 8.055599 5.374203 5.097005 4.671213 4.285292 6.659781 6.982394 3.108135 2.482419 0.000000 7.968524 8.312867 2.175025 8.145946 5.146454 5.273696 4.228174 6.661255 2.798954 1.121806 2.183422 7.854841 2.774741 4.220899 7.947672 5.164457 5.488975 4.414184 4.729153 6.967380 6.829695 2.632013 3.127788 1.785543 0.000000 9.283013 10.024984 2.727731 9.449285 4.168871 6.513854 5.080536 7.594660 4.129447 2.177215 1.111756 9.032328 2.182171 2.804370 9.405121 6.672766 6.906392 4.939675 5.204790 7.627533 7.592564 4.423117 4.671396 3.092025 2.556568 0.000000 9.644876 10.096925 2.711650 9.114770 4.181864 6.471566 5.048715 7.559581 4.099204 2.163698 1.107449 8.947935 2.189203 2.817897 9.523107 6.858567 6.624209 5.225027 4.865067 7.404330 7.781558 4.728254 4.276206 2.497812 3.091285 1.778553 0.000000 2.640036 3.116048 7.220204 2.157007 13.536292 3.518878 4.727337 2.164331 6.054383 8.522170 9.707670 1.117058 11.065801 12.276217 2.111290 3.840982 3.780364 4.882115 4.881214 2.483892 2.411170 6.222206 6.242056 8.648340 8.757918 9.751118 9.698664 0.000000 6.897553 7.720109 1.031197 7.111493 6.478026 4.131324 2.674574 5.136635 2.084916 2.084411 2.679219 6.592619 4.131015 5.149274 7.008630 4.357909 4.673552 2.473936 2.954602 5.229792 5.126007 2.550464 2.975447 2.975121 2.545476 2.472941 2.970279 7.286465 0.000000 10.475083 10.845599 4.171570 10.588595 2.717794 7.749400 6.569296 9.089675 5.204348 2.803569 2.182445 10.344050 1.111493 2.176381 10.487841 7.700634 7.924033 6.667587 6.864883 9.279547 9.223759 5.172370 5.405176 3.166330 2.542639 2.536189 3.103585 11.221915 4.352286 0.000000 10.830611 10.947173 4.188995 10.325946 2.696463 7.747501 6.576353 9.093565 5.212349 2.819649 2.191488 10.304846 1.107056 2.161475 10.628447 7.895764 7.713649 6.911250 6.641496 9.129243 9.412033 5.467207 5.100699 2.618974 3.104204 3.104923 2.552555 11.210372 4.677278 1.778516 0.000000 12.138377 12.573952 5.205680 11.681379 2.102114 9.034617 7.630722 10.161454 6.569775 4.245483 2.819194 11.543378 2.170176 1.107307 12.056722 9.335350 9.155542 7.743344 7.476842 10.014063 10.347466 7.019192 6.678328 4.426264 4.766921 3.165380 2.612766 12.306714 5.346004 3.086406 2.487341 0.000000 11.780357 12.458335 5.142051 11.874880 2.185933 8.993517 7.572746 10.105031 6.526229 4.207318 2.762049 11.532459 2.174503 1.119325 11.895717 9.135601 9.298642 7.465470 7.616693 10.091754 10.117890 6.765348 6.887454 4.759438 4.411061 2.528927 3.088325 12.264793 4.999799 2.548833 3.081715 1.785548 0.000000 4.481594 3.695791 7.169367 1.018555 13.240474 3.734557 4.906521 2.996933 5.980561 8.330502 9.549876 2.120866 10.809720 12.053503 3.318794 4.374076 3.287128 5.533595 4.757642 2.829167 3.919096 6.373168 5.741174 8.153212 8.728007 9.854612 9.387865 2.426174 7.545669 11.102069 10.724135 11.953408 12.249889 0.000000 3.840012 2.284665 7.302098 1.022093 13.274368 3.660935 5.108148 3.330257 5.925176 8.306916 9.684139 2.114759 10.822472 12.187583 2.453480 3.886672 3.119761 5.767871 5.300522 3.702723 4.200621 6.034255 5.639490 8.095729 8.501326 10.019776 9.700971 2.799239 7.729089 10.960084 10.704577 12.224756 12.417472 1.728858 0.000000 13.931749 14.332466 7.156940 13.710746 1.024598 10.985365 9.647601 12.211786 8.434924 5.957827 4.670025 13.556566 3.405012 2.119483 13.907897 11.128491 11.103745 9.724224 9.642565 12.178203 12.360543 8.661107 8.533606 6.108473 6.113245 4.884870 4.836818 14.371605 7.263515 3.709313 3.605531 2.400926 2.598801 14.065633 14.169170 0.000000 13.008708 13.381580 6.549825 13.053101 1.025487 10.252548 9.015174 11.564015 7.690714 5.221082 4.191565 12.848810 2.748310 2.109702 13.031199 10.242614 10.395525 9.081363 9.195765 11.678272 11.686706 7.716970 7.826437 5.427349 5.088300 4.397725 4.727638 13.711583 6.664174 2.546734 3.044909 2.990880 2.554529 13.516348 13.433315 1.697570 0.000000 0.995348 2.389859 7.477014 4.385375 13.369357 4.182841 5.399785 3.816909 6.209904 8.486542 9.804827 3.288133 10.949063 12.273491 1.963613 3.485275 4.710441 5.297825 6.189609 4.859513 3.521614 5.734232 6.607754 8.769705 8.258782 9.725883 10.186072 3.535244 7.422223 10.749291 11.200712 12.615507 12.180768 5.251433 4.354329 14.296264 13.276897 0.000000 C10H23N3O2 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 0 194.12589999999994 AuxInfo=1/0/N:6,13,7,11,8,14,9,10,12,15,5,4,3,1,2/CRV:10.3,15.1/rA:38OO1NNNCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3;s10;s4s8;s11;s5s13;s1s2s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s3;s13;s13;s14;s14;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9005176 0.1078884 0.1068528 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= 46137 LenC2= 7330 LenP2D= 23287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.43D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 183 184 184 184 184 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -708.205220206095 -708.351662854025 -0.146442647930 -708.489608613498 -0.137945759472 -707.145880933294 1.343727680203 -708.460256454172 -1.314375520877 -708.624000857653 -0.163744403482 -708.624827058546 -0.000826200893 -708.625396301728 -0.000569243181 -708.625415614976 -0.000019313248 -708.625487316956 -0.000071701980 -708.625485877846 0.000001439111 -708.625487639434 -0.000001761588 -708.625487673838 -0.000000034404 -708.625487687770 -0.000000013932 -708.625487689069 -0.000000001299 -708.625487689101 -0.000000000032 -708.625487689117 -0.000000000017 -708.625487689 17 7.050705223677e+02 -3.568313059340e+03 1.197083136214e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190330009. IVT= 136950 IEndB= 136950 NGot= 2818572288 MDV= 2632064868 LenX= 2632064868 LenY= 2632026011 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190204175. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.16D-15 1.00D-09 XBig12= 1.35D+02 5.11D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.16D-15 1.00D-09 XBig12= 2.62D+01 1.05D+00. 114 vectors produced by pass 2 Test12= 8.16D-15 1.00D-09 XBig12= 3.22D-02 3.91D-02. 114 vectors produced by pass 3 Test12= 8.16D-15 1.00D-09 XBig12= 9.96D-06 3.19D-04. 47 vectors produced by pass 4 Test12= 8.16D-15 1.00D-09 XBig12= 5.87D-10 2.65D-06. 3 vectors produced by pass 5 Test12= 8.16D-15 1.00D-09 XBig12= 2.50D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 506 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.968 1.591 122.286 2.582 2.403 121.918 197.577 5.699 204.147 8.947 5.450 226.002 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1197.100S 2017-08-27T18:37:03.000+02:00 -18.81743 -18.77453 -13.97152 -13.96680 -13.96385 -10.04184 -9.95217 -9.91160 -9.90703 -9.90614 -9.89296 -9.88356 -9.88253 -9.88211 -9.88061 -1.02412 -0.94387 -0.80971 -0.80870 -0.78863 -0.71453 -0.69701 -0.67039 -0.63148 -0.60316 -0.56225 -0.53771 -0.52999 -0.51737 -0.50844 -0.46744 -0.43642 -0.43443 -0.42733 -0.42027 -0.41226 -0.40584 -0.39680 -0.38918 -0.38248 -0.37786 -0.36467 -0.35470 -0.35027 -0.34170 -0.32098 -0.31684 -0.30735 -0.30300 -0.29634 -0.28739 -0.28443 -0.28240 -0.27442 -0.27049 -0.26850 -0.24029 -0.17693 -0.16602 -0.15630 -0.05617 0.03057 0.06893 0.07013 0.07702 0.09394 0.09480 0.10458 0.11429 0.11851 0.12127 0.12627 0.13070 0.14428 0.14835 0.15596 0.15980 0.16162 0.16740 0.17120 0.17715 0.18435 0.18725 0.19198 0.19308 0.19980 0.20423 0.20785 0.21068 0.21950 0.22835 0.23269 0.23426 0.24148 0.24867 0.25694 0.26616 0.27955 0.28626 0.29975 0.30538 0.31171 0.31493 0.32379 0.32855 0.34303 0.34959 0.35743 0.36819 0.37587 0.38180 0.39673 0.40299 0.41076 0.41909 0.42348 0.43492 0.44592 0.45177 0.46918 0.47958 0.49315 0.49582 0.49806 0.50951 0.51475 0.52940 0.55556 0.56116 0.58517 0.61218 0.62350 0.63805 0.65180 0.66813 0.69870 0.72078 0.76395 0.77869 0.80641 0.81411 0.81439 0.83968 0.85739 0.87150 0.90126 0.91658 0.93565 0.94971 0.97305 0.97579 0.98163 0.98666 0.99740 1.00401 1.01340 1.01559 1.02374 1.03702 1.04189 1.05422 1.06616 1.12961 1.13509 1.14105 1.14545 1.16279 1.18208 1.18956 1.19232 1.21394 1.22833 1.25384 1.29785 1.35608 1.41696 1.44700 1.47935 1.60197 1.61690 1.68863 22.39216 22.50226 22.54045 22.58564 22.59672 22.62398 22.64969 22.66978 22.68194 22.69216 31.47519 31.48396 31.53560 41.45488 41.52397 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.413795 -0.242722 -0.274856 -0.652453 -0.571656 -0.359278 -0.388295 -0.365381 -0.375645 -0.363683 -0.382526 -0.164650 -0.344700 -0.388322 0.147900 0.194182 0.226429 0.175592 0.214113 0.205892 0.215008 0.174065 0.210173 0.208177 0.171759 0.173673 0.213405 0.247762 0.232254 0.176412 0.215749 0.207725 0.175116 0.277741 0.314840 0.272014 0.257588 0.380393 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 O O N N N C C C C C C C C C C -0.033401 -0.242722 -0.042602 -0.059872 -0.042054 0.061333 0.001410 0.055518 0.008593 0.016252 0.004552 0.083113 0.047461 -0.005481 0.147900 0.00000 1.25753378e-01 3.17773877e-01 -1.05748226e+00 1.69967781e+02 1.59056692e+00 1.22286256e+02 2.58171125e+00 2.40283553e+00 1.21918298e+02 -16.5995 -5.6360 -1.5722 -0.0005 -0.0002 0.0010 13.3763 20.2021 31.1884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6783 19.5920 31.1702 44.3520 49.1695 68.4447 77.9219 94.1123 117.1124 122.1614 137.1377 155.7025 158.7093 184.8629 207.1172 229.5411 250.4610 276.2286 326.5182 344.9740 396.4597 439.3320 467.6138 474.0935 509.1128 527.8670 565.9617 602.6576 630.1153 680.5848 715.3543 740.5486 747.1868 783.1393 798.8047 805.3810 899.6297 912.6588 934.3144 960.7616 1007.9867 1019.1380 1038.0202 1052.1594 1060.9743 1065.2010 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