Gaussian 09 GINC-KIMIK2023 CBGUSER 000050632 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:8,11,12,17,16,15,14,10,6,13,7,9,5,4,1,3,2/E:(2,3)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:38OOONCCC3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s5;s2s7;s7;s4;s4;s3s10;s9;s13s14;s2;s3;s6;s6;s8;s8;s8;s10;s1;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22549.inp" -scrdir="/scratch/" chk=000050632.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 000050632 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 16 17 17 17 5 24 9 16 13 17 6 11 12 6 7 8 18 19 9 10 20 21 22 14 13 23 25 26 27 28 29 30 15 15 31 32 33 34 35 36 37 38 1.4345 0.9726 1.3625 1.4261 1.361 1.4268 1.4618 1.4626 1.4625 1.547 1.5323 1.5386 1.1002 1.095 1.3752 1.3761 1.0968 1.0967 1.0925 1.395 1.395 1.0845 1.0926 1.0962 1.0985 1.0958 1.0961 1.0959 1.3947 1.3949 1.0846 1.0847 1.0953 1.0953 1.0951 1.0954 1.0949 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 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 5 9 13 6 6 11 1 1 1 6 6 7 4 4 4 5 5 18 5 5 9 5 5 5 20 20 21 2 2 7 7 7 13 4 4 4 25 25 26 4 4 4 28 28 29 3 3 10 9 9 15 13 13 14 2 2 2 33 33 34 3 3 3 36 36 37 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 24 16 17 11 12 12 6 7 8 7 8 8 5 18 19 18 19 19 9 10 10 20 21 22 21 22 22 7 14 14 13 23 23 25 26 27 26 27 27 28 29 30 29 30 30 10 15 15 15 31 31 14 32 32 33 34 35 34 35 35 36 37 38 37 38 38 108.6169 117.0216 117.0745 110.4699 110.4824 110.4317 108.1658 109.2574 106.666 109.0419 112.5328 111.0717 113.1411 109.2413 109.5519 108.3529 110.8481 105.396 119.3066 117.8523 122.8411 110.0398 111.0908 113.7241 106.3552 107.1704 108.1227 122.1704 119.2493 118.5804 118.5681 123.7903 117.6416 112.348 113.5426 109.9741 111.1378 102.9682 106.1478 110.6851 112.1711 110.6416 108.423 106.33 108.378 120.0075 119.9864 120.0061 120.008 124.0613 115.9307 119.9964 123.7829 116.2208 111.6482 111.6328 107.0564 112.4625 106.8282 106.8189 111.549 107.16 111.5623 106.9651 112.28 106.9687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 16 16 9 9 9 17 17 13 13 13 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 1 1 1 7 7 7 8 8 8 1 1 6 6 8 8 1 1 1 6 6 6 7 7 7 5 5 10 10 5 5 9 9 2 2 7 7 7 7 23 23 3 3 10 10 9 9 31 31 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 5 5 5 9 9 16 16 16 13 13 17 17 17 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 6 7 8 7 14 33 34 35 10 15 36 37 38 5 18 19 5 18 19 25 26 27 25 26 27 28 29 30 28 29 30 4 18 19 4 18 19 4 18 19 9 10 9 10 9 10 20 21 22 20 21 22 20 21 22 2 14 2 14 13 23 13 23 15 31 15 31 3 15 3 15 14 32 14 32 13 32 13 32 161.5715 -79.8503 40.291 -179.9987 -0.0266 63.4248 -63.4184 -179.987 -179.9663 0.0049 -63.2421 179.9967 63.224 -62.7316 58.056 173.0399 174.775 -64.4374 50.5464 84.9105 -42.2764 -161.0364 -152.5664 80.2467 -38.5133 -176.5501 62.2089 -58.9438 60.9342 -60.3068 178.5404 59.9672 -61.3228 -176.5147 -58.748 179.9619 64.7701 177.5426 56.2526 -58.9393 177.356 -2.6008 -64.6133 115.4298 59.958 -119.9989 50.4228 -67.0896 170.6576 -68.0368 174.4508 52.198 169.3889 51.8766 -70.3762 0.0009 -179.9714 179.9555 -0.0167 179.9632 -0.0492 0.0079 179.9955 -179.9543 0.0333 0.0188 -179.9936 179.9701 -0.0012 -0.0183 -179.9896 -179.9675 0.0191 0.0038 179.9904 -0.0127 179.9997 179.9987 0.0112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 228 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= 10440 NPrTT= 52423 LenC2= 9661 LenP2D= 31391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.41D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00265 0.00295 0.00462 0.00862 0.00947 0.01252 0.01330 0.01338 0.01687 0.02099 0.02156 0.02160 0.02161 0.02166 0.02184 0.02212 0.02212 0.02293 0.02370 0.03197 0.04411 0.05472 0.05542 0.05642 0.05688 0.07015 0.07058 0.07486 0.07524 0.07627 0.07951 0.09783 0.09901 0.10033 0.10674 0.10685 0.12990 0.14844 0.15297 0.15903 0.15991 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16010 0.16013 0.16038 0.16045 0.16069 0.16299 0.16709 0.17448 0.18129 0.18488 0.19500 0.22237 0.22993 0.23602 0.24940 0.25074 0.25967 0.27369 0.28838 0.29470 0.30337 0.33020 0.33504 0.33854 0.33920 0.34052 0.34108 0.34125 0.34161 0.34186 0.34203 0.34204 0.34211 0.34227 0.34240 0.34258 0.34580 0.34729 0.34909 0.35326 0.35532 0.35599 0.36405 0.36876 0.38368 0.39146 0.41592 0.41903 0.42613 0.43071 0.44303 0.46382 0.47605 0.50309 0.51491 0.52883 0.54242 0.58928 RFO step: Lambda=-2.07878517D-07. 1 2 3 0.00164445 0.00000150 0.00000000 0.00000092 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.81141 1.87488 2.67875 2.76173 2.66317 2.76195 2.78345 2.78969 2.78374 2.94405 2.91532 2.92844 2.11451 2.08405 2.70357 2.65576 2.08825 2.09236 2.08112 2.66389 2.67719 2.06550 2.07844 2.11853 2.08956 2.08971 2.11955 2.08809 2.66391 2.67535 2.06711 2.06706 2.09393 2.09339 2.07969 2.09481 2.07895 2.09446 1.88808 2.05160 2.04216 1.99812 1.97643 1.96160 1.84114 1.92736 1.87450 1.95544 1.91351 1.94728 2.01184 1.96517 1.88429 1.85502 1.85487 1.88634 2.13429 2.09456 2.05432 1.91032 1.92546 1.93874 1.89343 1.91007 1.88511 2.03536 2.14271 2.10505 2.12796 2.08677 2.06772 1.91030 1.96770 1.91065 1.88559 1.90307 1.88542 1.90962 1.98657 1.91768 1.87548 1.88487 1.88664 2.00885 2.18031 2.09401 2.10936 2.10496 2.06886 2.07545 2.12519 2.08253 1.94646 1.94373 1.83660 1.90953 1.91213 1.91406 1.94582 1.83782 1.94443 1.91256 1.90827 1.91371 2.91521 -1.25182 0.87508 3.10954 -0.01934 1.09037 -1.04834 -3.12102 -3.10561 0.03055 -1.08758 3.12290 1.04954 -1.39261 0.73954 2.82045 2.61075 -1.54029 0.54062 0.88701 -1.21210 2.97195 -3.10913 1.07495 -1.02418 -3.02115 1.16383 -0.95459 0.96409 -1.13412 3.03064 1.29221 -0.89800 -2.90455 -0.80559 -2.99579 1.28084 -2.97750 1.11548 -0.89107 3.12392 -0.02391 -1.11246 2.02289 1.04055 -2.10728 1.03668 -1.04549 -3.13538 -0.95544 -3.03761 1.15569 -3.13209 1.06893 -1.02095 0.02673 -3.12728 -3.10875 0.02042 3.12675 -0.05666 -0.02081 3.07897 3.12168 -0.01711 -0.00671 3.13769 -3.13946 0.00727 0.04350 -3.09295 -3.12877 0.00631 0.00714 -3.14096 -0.00731 3.14063 3.13153 -0.00371 0.00014 0.00002 0.00001 0.00003 0.00011 0.00007 0.00010 -0.00003 0.00002 0.00008 0.00001 -0.00004 0.00001 -0.00002 0.00002 0.00003 0.00004 0.00001 -0.00001 0.00005 0.00005 -0.00001 0.00002 0.00003 0.00004 0.00002 0.00003 0.00001 0.00003 0.00007 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00005 0.00005 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00005 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 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-0.00117 -0.00098 -0.00030 -0.00096 -0.00078 0.00183 0.00202 0.00183 0.00155 0.00174 0.00154 -0.00021 -0.00028 -0.00023 0.00019 0.00012 0.00017 0.00012 0.00053 0.00046 0.00024 0.00065 0.00059 -0.00001 0.00040 0.00034 0.00066 0.00065 0.00025 0.00025 0.00050 0.00050 0.00001 0.00006 -0.00023 0.00054 0.00060 0.00031 0.00007 0.00013 -0.00016 -0.00019 -0.00018 -0.00019 -0.00018 0.00007 0.00004 0.00006 0.00004 0.00019 0.00037 0.00018 0.00036 0.00001 0.00005 0.00002 0.00007 0.00000 -0.00011 -0.00005 -0.00016 -0.00007 0.00004 -0.00024 -0.00013 0.00018 0.00005 -0.00009 -0.00004 0.00004 0.00003 0.00016 -0.00003 0.00008 0.00004 0.00013 -0.00008 -0.00003 0.00001 0.00005 -0.00001 0.00004 0.00000 0.00001 0.00003 0.00009 -0.00002 0.00004 0.00001 0.00004 0.00005 0.00006 -0.00002 0.00001 0.00004 0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00019 0.00008 0.00011 0.00004 0.00000 0.00006 0.00001 -0.00012 -0.00004 0.00000 0.00008 0.00006 -0.00011 -0.00002 0.00003 -0.00003 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-0.00048 0.00104 0.00119 -0.00136 -0.00155 -0.00144 -0.00025 -0.00033 0.00009 0.00017 0.00028 -0.00134 -0.00200 -0.00180 -0.00128 -0.00194 -0.00174 0.00166 0.00168 0.00153 0.00154 0.00157 0.00142 0.00034 0.00024 0.00028 0.00055 0.00044 0.00049 -0.00121 -0.00073 -0.00088 -0.00112 -0.00064 -0.00079 -0.00144 -0.00096 -0.00112 0.00021 0.00003 -0.00014 -0.00032 0.00014 -0.00004 -0.00026 -0.00025 -0.00057 0.00027 0.00028 -0.00004 -0.00020 -0.00019 -0.00052 -0.00015 -0.00030 0.00002 -0.00012 0.00010 0.00004 -0.00007 -0.00013 0.00006 0.00034 0.00021 0.00049 0.00011 0.00018 0.00016 0.00023 -0.00001 -0.00018 -0.00009 -0.00026 -0.00010 0.00006 -0.00038 -0.00022 2.81183 1.87492 2.67886 2.76188 2.66344 2.76220 2.78373 2.78958 2.78380 2.94445 2.91522 2.92826 2.11449 2.08399 2.70359 2.65581 2.08839 2.09239 2.08111 2.66397 2.67730 2.06548 2.07851 2.11863 2.08965 2.08975 2.11962 2.08811 2.66394 2.67551 2.06713 2.06708 2.09390 2.09337 2.07977 2.09478 2.07903 2.09442 1.88811 2.05131 2.04217 1.99792 1.97641 1.96170 1.84069 1.92736 1.87451 1.95577 1.91349 1.94736 2.01186 1.96505 1.88437 1.85460 1.85517 1.88652 2.13420 2.09464 2.05434 1.91046 1.92562 1.93865 1.89327 1.90979 1.88533 2.03531 2.14270 2.10510 2.12792 2.08707 2.06745 1.91029 1.96777 1.91078 1.88554 1.90290 1.88543 1.90970 1.98663 1.91765 1.87549 1.88479 1.88659 2.00869 2.18043 2.09405 2.10931 2.10517 2.06871 2.07544 2.12533 2.08240 1.94635 1.94369 1.83653 1.90976 1.91214 1.91403 1.94572 1.83778 1.94437 1.91256 1.90851 1.91367 2.91450 -1.25240 0.87461 3.11059 -0.01814 1.08900 -1.04989 -3.12246 -3.10586 0.03022 -1.08749 3.12307 1.04982 -1.39395 0.73754 2.81865 2.60947 -1.54223 0.53888 0.88867 -1.21042 2.97349 -3.10759 1.07651 -1.02277 -3.02081 1.16407 -0.95431 0.96464 -1.13368 3.03113 1.29100 -0.89873 -2.90543 -0.80671 -2.99643 1.28005 -2.97894 1.11452 -0.89219 3.12413 -0.02389 -1.11260 2.02257 1.04069 -2.10732 1.03642 -1.04574 -3.13595 -0.95517 -3.03733 1.15565 -3.13229 1.06874 -1.02147 0.02658 -3.12758 -3.10873 0.02029 3.12685 -0.05662 -0.02088 3.07884 3.12174 -0.01677 -0.00649 3.13819 -3.13935 0.00745 0.04366 -3.09272 -3.12879 0.00613 0.00705 -3.14122 -0.00741 3.14069 3.13115 -0.00393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000025 0.009376 0.001644 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.839987e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 16 17 17 17 5 24 9 16 13 17 6 11 12 6 7 8 18 19 9 10 20 21 22 14 13 23 25 26 27 28 29 30 15 15 31 32 33 34 35 36 37 38 1.4877 0.9921 1.4175 1.4614 1.4093 1.4616 1.4729 1.4762 1.4731 1.5579 1.5427 1.5497 1.119 1.1028 1.4307 1.4054 1.1051 1.1072 1.1013 1.4097 1.4167 1.093 1.0999 1.1211 1.1058 1.1058 1.1216 1.105 1.4097 1.4157 1.0939 1.0938 1.1081 1.1078 1.1005 1.1085 1.1001 1.1083 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 9 13 6 6 11 1 1 1 6 6 7 4 4 4 5 5 18 5 5 9 5 5 5 20 20 21 2 2 7 7 7 13 4 4 4 25 25 26 4 4 4 28 28 29 3 3 10 9 9 15 13 13 14 2 2 2 33 33 34 3 3 3 36 36 37 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 24 16 17 11 12 12 6 7 8 7 8 8 5 18 19 18 19 19 9 10 10 20 21 22 21 22 22 7 14 14 13 23 23 25 26 27 26 27 27 28 29 30 29 30 30 10 15 15 15 31 31 14 32 32 33 34 35 34 35 35 36 37 38 37 38 38 108.1788 117.5481 117.007 114.4839 113.241 112.3913 105.4895 110.4295 107.4009 112.0383 109.6362 111.5711 115.2698 112.596 107.962 106.2851 106.2763 108.0792 122.2856 120.0094 117.7041 109.4536 110.3209 111.0815 108.4853 109.4387 108.0086 116.6173 122.768 120.6107 121.9229 119.5633 118.4717 109.4523 112.7406 109.4721 108.0365 109.0376 108.0266 109.4133 113.8224 109.8747 107.4571 107.9951 108.0966 115.0989 124.9224 119.978 120.8575 120.6056 118.5367 118.9147 121.7642 119.3201 111.5238 111.3678 105.2297 109.4077 109.5569 109.6678 111.4872 105.2995 111.4079 109.5814 109.3356 109.6477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 16 16 9 9 9 17 17 13 13 13 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 1 1 1 7 7 7 8 8 8 1 1 6 6 8 8 1 1 1 6 6 6 7 7 7 5 5 10 10 5 5 9 9 2 2 7 7 7 7 23 23 3 3 10 10 9 9 31 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 5 5 5 9 9 16 16 16 13 13 17 17 17 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 6 7 8 7 14 33 34 35 10 15 36 37 38 5 18 19 5 18 19 25 26 27 25 26 27 28 29 30 28 29 30 4 18 19 4 18 19 4 18 19 9 10 9 10 9 10 20 21 22 20 21 22 20 21 22 2 14 2 14 13 23 13 23 15 31 15 31 3 15 3 15 14 32 14 32 13 32 13 167.0292 -71.7239 50.1386 178.1637 -1.1079 62.4733 -60.0653 -178.8212 -177.9386 1.7502 -62.3138 178.929 60.1342 -79.7906 42.3725 161.5997 149.5849 -88.252 30.9752 50.8218 -69.4483 170.2804 -178.1401 61.5898 -58.6814 -173.099 66.6826 -54.694 55.2382 -64.9803 173.6432 74.038 -51.4514 -166.4185 -46.1569 -171.6464 73.3866 -170.598 63.9125 -51.0545 178.9876 -1.3702 -63.7393 115.903 59.6192 -120.7385 59.3971 -59.9024 -179.6438 -54.743 -174.0425 66.2161 -179.4553 61.2452 -58.4962 1.5316 -179.1801 -178.1185 1.1698 179.1494 -3.2463 -1.1921 176.4121 178.8591 -0.9801 -0.3842 179.7766 -179.8779 0.4166 2.4926 -177.2129 -179.2654 0.3615 0.4093 -179.9638 -0.419 179.9449 179.4235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:8,11,12,17,16,15,14,10,6,13,7,9,5,4,1,3,2/E:(2,3)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:38OOONCCC3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s5;s2s7;s7;s4;s4;s3s10;s9;s13s14;s2;s3;s6;s6;s8;s8;s8;s10;s1;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.262845 0.000000 4.829087 5.513211 0.000000 2.903258 3.867469 5.478147 0.000000 1.434453 2.856536 4.879018 2.511496 0.000000 2.415488 3.019567 5.789225 1.461816 1.547007 0.000000 2.419806 2.396414 3.629227 2.959141 1.532299 2.507579 0.000000 2.385564 2.966914 5.859528 3.872178 1.538610 2.566091 2.531907 0.000000 3.700119 1.362485 4.150817 3.598456 2.510382 3.068854 1.375202 3.063572 0.000000 2.652501 3.665840 2.386904 3.531357 2.492333 3.511224 1.376072 3.568241 2.416044 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25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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AuxInfo=1/0/N:8,11,12,17,16,15,14,10,6,13,7,9,5,4,1,3,2/E:(2,3)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:38OOONCCC3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s5;s2s7;s7;s4;s4;s3s10;s9;s13s14;s2;s3;s6;s6;s8;s8;s8;s10;s1;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.354262 0.000000 4.877008 5.639717 0.000000 3.075142 3.703178 5.618563 0.000000 1.487735 2.890230 4.932507 2.560438 0.000000 2.424554 3.072128 5.912940 1.472941 1.557925 0.000000 2.489098 2.423515 3.701442 2.971307 1.542720 2.571144 0.000000 2.448215 3.016934 5.938156 3.882107 1.549664 2.539921 2.557215 0.000000 3.842629 1.417533 4.225360 3.567114 2.604729 3.219201 1.430667 3.170441 0.000000 2.770750 3.701333 2.384735 3.652878 2.554162 3.621017 1.405367 3.643741 2.427211 0.000000 3.075017 5.065936 5.748488 1.476241 3.268064 2.480153 3.799484 4.664706 4.715205 4.053750 0.000000 4.506062 4.080195 6.700260 1.473091 3.807941 2.460068 4.100595 4.911743 4.271393 4.882047 2.450725 0.000000 4.182739 4.236983 1.409289 4.672659 3.873600 4.832621 2.467329 4.837017 2.820465 1.416709 5.116326 5.700656 0.000000 4.949942 2.481859 3.761686 4.595531 3.895244 4.527293 2.467358 4.479095 1.409668 2.802121 5.647238 5.176739 2.433393 0.000000 5.100896 3.771213 2.499574 5.082589 4.406756 5.210997 2.864361 5.183933 2.457376 2.447456 5.834530 5.838862 1.409680 1.415735 0.000000 5.814421 1.461443 6.508049 4.853277 4.351133 4.382192 3.755649 4.339898 2.462002 4.888396 6.281744 4.884333 5.110201 2.858640 4.274045 0.000000 6.321294 6.527827 1.461560 6.803177 6.265695 7.186465 4.912368 7.215765 5.127529 3.718943 6.991301 7.732148 2.448045 4.297977 2.883936 7.154206 0.000000 2.537378 4.006624 6.747633 2.165212 2.157975 1.118952 3.498998 2.762067 4.258500 4.453967 2.673034 2.997507 5.760560 5.599913 6.251010 5.288390 8.086638 0.000000 3.354703 2.416269 6.427900 2.094680 2.146264 1.102832 2.877897 2.647636 3.025624 4.147086 3.385291 2.496094 5.203345 4.348567 5.293926 3.556769 7.598510 1.798388 0.000000 2.678979 3.872762 6.846412 4.160341 2.182488 2.726397 3.508314 1.105056 4.187788 4.535200 4.781739 5.125727 5.815068 5.537172 6.242320 5.141805 8.178892 2.484612 2.896382 0.000000 2.697260 3.611578 5.686083 4.732227 2.195256 3.507441 2.821348 1.107228 3.495128 3.607250 5.380674 5.870739 4.704890 4.608866 5.130684 4.861964 6.938990 3.734868 3.701272 1.795266 0.000000 3.421159 2.319852 6.328818 4.162194 2.200457 2.844360 2.808652 1.101284 2.887872 4.082338 5.208109 4.933647 5.087352 4.175860 5.131783 3.461401 7.485562 3.230623 2.501979 1.801109 1.786824 0.000000 2.342780 4.583015 2.555567 3.799784 2.744143 3.810642 2.164605 3.895492 3.423877 1.093018 3.804503 5.169475 2.162905 3.894128 3.426209 5.863765 4.012229 4.436110 4.565758 4.606393 3.796680 4.573976 0.000000 0.992141 4.714078 4.725456 4.012209 2.029459 3.286267 2.753112 2.529667 4.099319 2.814032 4.018030 5.443294 4.146213 5.099220 5.131834 6.150655 6.163617 3.397116 4.096006 2.831779 2.347934 3.563069 2.305253 0.000000 2.298877 5.191779 5.158527 2.114335 2.922238 2.670766 3.479299 4.328725 4.646577 3.497876 1.099863 3.395854 4.659004 5.566561 5.587060 6.524087 6.493727 2.817968 3.725100 4.475147 4.860687 5.051852 3.009094 3.150869 0.000000 3.573336 5.755511 6.817371 2.171546 3.871004 2.871144 4.692182 5.069094 5.599565 5.057899 1.121080 2.772852 6.192622 6.634793 6.908459 6.958745 8.086497 2.632133 3.727396 4.942499 5.854297 5.636842 4.740410 4.526352 1.797240 0.000000 3.966649 5.636068 5.700186 2.119022 4.147305 3.415693 4.358817 5.619981 5.161777 4.389757 1.105750 2.693428 5.216857 5.875069 5.913785 6.735595 6.808888 3.738907 4.201497 5.832198 6.291250 6.105721 4.156394 4.844594 1.796047 1.801870 0.000000 5.158047 4.807694 6.691608 2.115594 4.598209 3.404056 4.653062 5.840597 4.800795 5.192961 2.664926 1.105829 5.828226 5.472837 5.964317 5.499723 7.605404 3.965697 3.536106 6.121719 6.731949 5.893598 5.452372 6.085117 3.666583 3.070908 2.430685 0.000000 4.947339 4.808835 7.705628 2.182365 4.359682 2.841113 4.948883 5.292171 5.183831 5.794226 2.814898 1.121619 6.721815 6.193152 6.907068 5.588115 8.791679 2.975839 2.845803 5.278469 6.321343 5.333774 5.980418 5.916807 3.815172 2.672505 3.166479 1.795845 0.000000 4.916057 3.391330 6.816763 2.120774 3.912438 2.681538 4.020745 4.815728 3.825275 4.978462 3.402285 1.104967 5.673413 4.681968 5.554102 3.963727 7.758091 3.389887 2.265316 5.141318 5.786551 4.594299 5.475872 5.775863 4.219287 3.803218 3.671307 1.788516 1.802475 0.000000 5.948586 2.745317 4.653843 5.333610 4.782453 5.263644 3.461853 5.202848 2.180330 3.895927 6.496643 5.678859 3.417804 1.093866 2.163440 2.520667 4.945454 6.340651 4.890454 6.243427 5.367574 4.701522 4.987725 6.113900 6.525835 7.450940 6.687403 5.948437 6.673477 5.010288 0.000000 6.163055 4.650367 2.801375 6.055335 5.500502 6.269749 3.958017 6.238871 3.440150 3.450767 6.777515 6.707594 2.192520 2.171968 1.093841 4.900477 2.593814 7.323994 6.310618 7.309825 6.134991 6.133177 4.342987 6.156490 6.553355 7.871015 6.745442 6.724178 7.801703 6.380430 2.473953 0.000000 6.300531 2.133509 6.533189 5.747212 4.885183 5.201225 4.137138 4.694146 2.795188 5.133722 7.123675 5.916386 5.175857 2.854357 4.204746 1.108059 7.054955 6.098133 4.455889 5.575843 4.988321 3.793990 6.154514 6.478283 7.244490 7.853331 7.581313 6.506153 6.652815 5.035703 2.315138 4.694602 0.000000 6.276639 2.131365 6.473419 4.861860 4.865199 4.722781 4.105074 5.145101 2.775532 5.083443 6.278668 4.686112 5.125238 2.833857 4.168183 1.107775 6.986284 5.706099 3.949032 5.952274 5.707576 4.375057 6.084914 6.697749 6.631899 7.007742 6.559936 5.105742 5.474117 3.712787 2.318377 4.662128 1.808512 0.000000 6.228813 2.047428 7.507730 5.160866 4.741278 4.553643 4.470454 4.523601 3.341446 5.725582 6.622936 5.018419 6.100669 3.933605 5.346737 1.100523 8.218980 5.304132 3.564198 5.139317 5.162557 3.533279 6.628198 6.614877 6.950258 7.151033 7.155241 5.740651 5.528158 4.037726 3.614095 5.999496 1.804259 1.805257 0.000000 6.752054 6.555867 2.133521 7.391280 6.572475 7.607626 5.163764 7.322434 5.199175 4.103766 7.728251 8.313829 2.779364 4.234959 2.873016 7.057010 1.108527 8.529312 7.916418 8.338742 6.942267 7.499049 4.535764 6.494688 7.222003 8.821724 7.645608 8.278452 9.380775 8.220570 4.747855 2.375920 6.787418 6.958350 8.137079 0.000000 6.826587 7.521132 2.048168 7.482357 6.977086 7.914773 5.733917 7.960012 6.108321 4.432347 7.479809 8.465535 3.329804 5.365520 3.958177 8.215343 1.100133 8.744750 8.426781 8.868127 7.631494 8.331982 4.485801 6.617018 6.903435 8.542945 7.238021 8.286132 9.495169 8.595107 6.042553 3.687130 8.131565 8.056191 9.268830 1.804595 0.000000 6.727373 6.508263 2.132399 6.702404 6.536795 7.255714 5.129074 7.586917 5.163038 4.071789 6.950565 7.452070 2.762484 4.210314 2.864316 7.000514 1.108341 8.218934 7.596818 8.558853 7.452852 7.765626 4.484684 6.718932 6.613230 8.064359 6.638240 7.202229 8.543200 7.437571 4.725881 2.392835 6.970921 6.664597 8.072244 1.808548 1.805179 0.000000 0.5469184 0.3367311 0.2810215 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= 208 208 208 208 208 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 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= 10440 NPrTT= 52423 LenC2= 9621 LenP2D= 31135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.35D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -786.965969613008 -787.070399577141 -0.104429964133 -787.279380081714 -0.208980504573 -787.288501315402 -0.009121233687 -787.293431537104 -0.004930221702 -787.293719279872 -0.000287742768 -787.293751850609 -0.000032570738 -787.293755231050 -0.000003380440 -787.293795274489 -0.000040043440 -787.293795950460 -0.000000675970 -787.293795773298 0.000000177161 -787.293796090916 -0.000000317618 -787.293796096583 -0.000000005667 -787.293796097000 -0.000000000417 -787.293796097096 -0.000000000096 -787.293796097086 0.000000000010 -787.293796097 16 7.847831755053e+02 -4.491836191376e+03 1.593193562473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.19745202e-01 1.25774907e+00 -8.21981198e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012219194 -0.021875938 0.004222700 0.037747134 0.008928789 0.009411046 -0.004139372 -0.036265450 0.012238848 -0.005564172 -0.000622059 -0.002392863 -0.003230118 0.021392370 -0.006235358 0.001694927 -0.000009528 0.003807315 0.041684201 -0.016370785 0.022481483 0.008596033 0.004656463 0.001449951 -0.037967901 0.015848420 -0.019033352 -0.020359148 -0.010917151 -0.001122641 -0.008399939 -0.023303665 -0.019448235 -0.006724478 0.004994657 -0.007224909 -0.005138296 0.017704438 -0.008237291 -0.013394167 -0.001090476 -0.004031392 -0.001573621 0.013740692 -0.005699659 0.010353694 0.016395663 -0.002763255 -0.015107776 -0.011103838 -0.001222612 0.012357309 -0.002754773 0.010870166 -0.006520035 0.005201482 -0.000069967 0.006826327 -0.003747422 0.000630647 -0.007479335 0.000166693 0.002384124 -0.002253771 0.005025524 -0.003945431 0.006295505 -0.002751745 0.001389595 -0.006866322 -0.000027121 0.015467436 -0.000116439 0.003504859 0.008362240 0.005585219 -0.000414673 0.010440076 0.003716366 -0.000576124 -0.009761191 -0.001480088 -0.005271872 -0.002539710 0.015628078 -0.001929090 0.001925021 -0.000059434 0.007062550 -0.000533502 0.002609864 0.005822570 -0.001246323 -0.005772186 -0.002980988 -0.000908984 -0.009392074 0.002152104 0.000284249 -0.007030355 -0.000523302 -0.006412870 0.006470657 0.000428572 0.002074783 -0.002981344 0.009282895 0.000212165 0.000161966 -0.006212411 0.002315341 -0.000396102 0.006439671 -0.007137641 0.041684201 0.011172351 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -787.326531078396 -787.326626289429 -0.000095211033 -787.326625607026 0.000000682403 -787.326557507558 0.000068099468 -787.326557522242 -0.000000014684 -787.326557889034 -0.000000366791 -787.326558345823 -0.000000456790 -787.326558358770 -0.000000012947 -787.326558359069 -0.000000000298 -787.326558359120 -0.000000000051 -787.326558359141 -0.000000000021 -787.326558359 11 7.834497769913e+02 -4.438808518758e+03 1.567533032424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.788115 -18.781518 -18.749835 -13.967807 -9.955131 -9.953056 -9.950715 -9.950473 -9.944113 -9.906599 -9.901790 -9.901124 -9.900251 -9.894627 -9.889831 -9.881087 -9.876789 -0.961444 -0.956552 -0.919517 -0.814070 -0.768986 -0.706779 -0.680469 -0.664328 -0.641929 -0.616791 -0.612275 -0.611442 -0.559206 -0.535655 -0.521598 -0.495560 -0.477350 -0.455658 -0.439591 -0.429054 -0.411854 -0.409648 -0.404369 -0.393623 -0.390872 -0.386422 -0.382410 -0.368767 -0.362495 -0.357879 -0.348094 -0.342396 -0.327628 -0.324388 -0.323803 -0.307440 -0.303235 -0.299832 -0.298792 -0.288426 -0.277236 -0.271221 -0.260060 -0.238401 -0.217186 -0.211589 -0.168506 -0.137947 -0.028937 -0.009564 0.040508 0.050940 0.053030 0.083214 0.093639 0.100455 0.104733 0.106367 0.112207 0.117717 0.132093 0.135135 0.143319 0.144976 0.150820 0.159253 0.164529 0.171446 0.173471 0.173973 0.176511 0.182159 0.183649 0.189589 0.191916 0.203140 0.206187 0.211915 0.214614 0.222608 0.224446 0.238302 0.240263 0.247145 0.256101 0.259714 0.266387 0.280806 0.285323 0.294603 0.297286 0.302185 0.305941 0.313404 0.318268 0.324348 0.328288 0.346602 0.351948 0.353520 0.366234 0.383071 0.386737 0.395481 0.396691 0.400994 0.411736 0.412571 0.417960 0.423250 0.440611 0.451052 0.464172 0.470100 0.474020 0.484688 0.500621 0.532604 0.535316 0.558033 0.568596 0.587687 0.607578 0.635572 0.648223 0.660550 0.669947 0.674559 0.718704 0.722151 0.746080 0.775220 0.803408 0.813837 0.826110 0.847899 0.855347 0.872997 0.880277 0.890938 0.921278 0.930491 0.937857 0.944177 0.973326 0.983659 1.007828 1.011592 1.033869 1.039956 1.049468 1.054209 1.063564 1.067909 1.088582 1.096840 1.107995 1.128569 1.133524 1.152482 1.155770 1.161001 1.196197 1.197342 1.210742 1.237220 1.250577 1.262798 1.292857 1.336526 1.358308 1.386408 1.429677 1.488393 1.545364 1.755933 1.796369 1.846031 22.317473 22.512877 22.523689 22.542327 22.568527 22.592420 22.615505 22.628162 22.652636 22.694019 22.707728 22.735150 22.807596 31.557378 41.554395 41.559432 41.588205 29.116432 29.116583 29.117751 22.049923 15.960547 15.955512 15.958297 15.956444 15.958356 15.953940 15.954091 15.957175 15.954369 15.957893 15.953005 15.957434 15.955372 2.527409 2.536616 2.479480 1.775870 1.602936 1.613735 1.704485 1.586663 1.628628 1.418843 1.434873 1.711993 1.509559 1.549078 1.590440 1.551420 1.391755 1.777343 1.331179 1.471706 1.140881 1.207277 1.148886 1.139877 1.279413 1.268733 1.412800 1.334879 1.285207 1.306863 1.142544 1.142261 1.305238 1.160428 1.165335 1.438056 1.396314 1.486117 1.346352 1.513282 2.109783 2.009971 1.989652 1.875116 1.982249 1.568029 1.864385 1.677826 1.438708 1.750194 1.820073 1.642349 1.784105 1.183204 1.301303 1.274983 1.438689 1.705898 1.563756 1.367782 1.270536 1.468413 1.172536 1.238492 1.606375 1.247010 1.165012 1.249293 1.295244 1.394785 1.805216 1.499840 1.262777 1.178032 1.185235 1.380231 1.738268 1.498837 1.094317 1.346045 1.250702 1.169618 1.448390 1.632617 1.715526 1.759127 1.339213 1.611374 1.610907 1.731098 1.709853 1.397646 1.702681 1.586768 1.565439 1.666763 1.514166 1.517172 1.406051 1.791198 2.163591 1.508144 1.699954 2.156847 2.193366 1.965014 1.970579 2.099366 2.260084 2.116752 2.418408 2.087350 2.028467 1.742618 2.045888 1.905172 2.041449 2.047989 1.968480 1.989150 1.772698 2.086550 3.109696 2.224511 2.141295 2.144918 2.504361 2.188467 2.156559 2.718671 2.475502 2.560311 2.741364 2.762879 2.687658 2.972379 2.975032 2.838233 2.801517 2.853964 2.933050 2.964500 2.877200 2.877373 2.755719 2.906090 2.658778 2.666430 2.634815 2.640245 2.613053 2.622848 2.722548 2.663342 2.719716 2.852351 2.718979 2.696872 2.805468 2.735667 2.774424 2.776256 2.832153 2.681680 2.823791 2.799013 2.830667 2.695708 2.760764 2.905466 3.024379 3.030992 3.393976 3.097861 3.905172 5.270222 5.152226 5.470796 57.408412 57.391229 57.389975 57.399986 57.400193 57.407670 57.398012 57.401058 57.401094 57.385877 57.400813 57.398285 57.385955 80.071957 105.845676 105.843731 105.839161 7.834497769913D+02 PT3784.200S 2017-05-16T14:14:49.000+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 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.450560 -0.268359 -0.243219 -0.047964 0.159100 -0.442837 0.379345 -0.818821 0.227190 -0.542999 -0.633350 -0.647866 0.357631 -0.417312 -0.451102 -0.566439 -0.561079 0.194603 0.257921 0.233736 0.215872 0.261661 0.295703 0.343492 0.266485 0.202348 0.195144 0.229874 0.189067 0.221284 0.238073 0.245029 0.221591 0.224947 0.245246 0.217769 0.247621 0.221174 0.00000 -9.95306 -9.95072 -9.95047 -9.94411 -9.90660 -9.90179 -9.90112 -9.90025 -9.89463 -9.88983 -9.88109 -9.87679 -0.96144 -0.95655 -0.91952 -0.81407 -0.76899 -0.70678 -0.68047 -0.66433 -0.64193 -0.61679 -0.61228 -0.61144 -0.55921 -0.53566 -0.52160 -0.49556 -0.47735 -0.45566 -0.43959 -0.42905 -0.41185 -0.40965 -0.40437 -0.39362 -0.39087 -0.38642 -0.38241 -0.36877 -0.36249 -0.35788 -0.34809 -0.34240 -0.32763 -0.32439 -0.32380 -0.30744 -0.30324 -0.29983 -0.29879 -0.28843 -0.27724 -0.27122 -0.26006 -0.23840 -0.21719 -0.21159 -0.16851 -0.13795 -0.02894 -0.00956 0.04051 0.05094 0.05303 0.08321 0.09364 0.10045 0.10473 0.10637 0.11221 0.11772 0.13209 0.13513 0.14332 0.14498 0.15082 0.15925 0.16453 0.17145 0.17347 0.17397 0.17651 0.18216 0.18365 0.18959 0.19192 0.20314 0.20619 0.21191 0.21461 0.22261 0.22445 0.23830 0.24026 0.24714 0.25610 0.25971 0.26639 0.28081 0.28532 0.29460 0.29729 0.30219 0.30594 0.31340 0.31827 0.32435 0.32829 0.34660 0.35195 0.35352 0.36623 0.38307 0.38674 0.39548 0.39669 0.40099 0.41174 0.41257 0.41796 0.42325 0.44061 0.45105 0.46417 0.47010 0.47402 0.48469 0.50062 0.53260 0.53532 0.55803 0.56860 0.58769 0.60758 0.63557 0.64822 0.66055 0.66995 0.67456 0.71870 0.72215 0.74608 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.85941 0.94390 0.93196 1.25085 1.08747 1.09504 0.45722 0.38476 0.32398 1.13231 0.85938 0.93964 0.91531 1.15646 1.02639 1.25018 0.38401 0.21453 0.42482 1.13233 0.85936 0.94513 0.90300 1.00397 1.16062 1.26380 0.18466 0.37814 0.43901 1.15933 0.83100 0.82692 0.72520 1.21594 0.90627 0.90261 0.42023 0.04203 0.06561 1.17454 0.81377 0.74302 0.54188 0.88934 0.73137 0.86461 0.05916 0.00238 0.02361 1.17434 0.81412 0.73068 0.64693 0.87714 0.91482 0.84049 0.16422 0.14863 0.05228 1.17438 0.81383 0.75164 0.43429 0.89217 0.88370 0.81224 -0.08321 -0.15236 0.09775 1.17424 0.81425 0.72355 0.71807 0.91733 0.91473 0.88298 0.21335 0.21388 0.19628 1.17441 0.81382 0.76515 0.38235 0.83437 0.83643 0.86977 0.00622 -0.01809 0.14368 1.17431 0.81396 0.74448 0.58405 0.88970 0.92658 0.82095 0.10946 0.21446 0.26698 1.17429 0.81431 0.73337 0.69694 0.93074 0.78678 0.96023 0.21583 0.09500 0.23219 1.17431 0.81433 0.73501 0.68379 0.89924 0.92785 0.84293 0.19186 0.21632 0.13553 1.17444 0.81398 0.77239 0.31427 0.85275 0.82849 0.85652 -0.07448 -0.00035 0.12940 1.17430 0.81404 0.74298 0.54821 0.89219 0.91358 0.83463 0.03698 0.15780 0.24684 1.17430 0.81408 0.74244 0.55453 0.92024 0.88328 0.83636 0.15585 0.06842 0.23957 1.17435 0.81430 0.74726 0.68778 0.97097 0.76384 0.89990 0.22565 0.09902 0.15958 1.17435 0.81432 0.74787 0.68460 0.74466 0.97213 0.91855 0.08835 0.22197 0.16990 0.50948 0.29120 0.51248 0.26461 0.50916 0.26402 0.50985 0.28252 0.50641 0.23400 0.50925 0.21196 0.48877 0.17602 0.50984 0.21059 0.50926 0.31235 0.51421 0.27680 0.51359 0.26951 0.50944 0.30685 0.51440 0.26237 0.51655 0.25166 0.51590 0.24643 0.51186 0.26895 0.51152 0.26623 0.51353 0.24693 0.51213 0.27297 0.51334 0.24447 0.51175 0.27004 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 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.466959 -0.303022 -0.270025 -0.095159 0.156323 -0.363642 0.375570 -0.768649 0.191895 -0.544934 -0.639691 -0.621158 0.332586 -0.361548 -0.389054 -0.542653 -0.536681 0.199318 0.222908 0.226818 0.207632 0.259582 0.278794 0.335211 0.279571 0.178390 0.208987 0.216902 0.183717 0.223236 0.231795 0.237668 0.219189 0.222249 0.239540 0.214898 0.242190 0.218208 0.00000 -6.94645528e-01 1.28015288e+00 -3.98390833e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7656 3.2538 -1.0126 3.8380 -91.2106 -96.6960 -98.7418 2.8413 2.6963 -3.1806 4.3388 -1.1465 -3.1923 2.8413 2.6963 -3.1806 -91.4888 46.9545 12.4064 -7.7073 -5.2664 -25.8987 -4.4603 -1.8151 -20.8072 1.9990 -2884.3527 -1571.5621 -929.9921 65.5364 65.4093 -7.7199 -8.5896 -12.5616 14.8198 -816.2809 -723.6454 -435.2799 35.1139 -9.7216 -9.2030 0 -787.3265584 8.225E-9 4.109E-5 3.2258169,-0.8524141,-2.3734028,2.1124131,2.00464,-2.3647138 C01 [X(C13H21N1O3)] -0.6946455 1.2801529 -0.3983908 @ 0.000025303 -0.000134488 0.000019105 0.000043080 -0.000040201 0.000004721 0.000007588 -0.000083585 0.000045442 -0.000043288 -0.000102454 -0.000068976 -0.000069409 0.000208090 -0.000012106 0.000110687 0.000067869 0.000030525 -0.000019850 0.000004201 0.000021873 -0.000069739 -0.000035780 -0.000065676 0.000028596 0.000015399 0.000026030 0.000076942 -0.000024544 0.000046487 0.000022237 0.000087340 -0.000003209 -0.000014120 0.000004714 0.000005006 0.000006723 0.000069219 -0.000021935 0.000029602 0.000066412 -0.000011892 -0.000045484 -0.000038935 0.000012780 -0.000073273 0.000024765 -0.000029687 -0.000068669 0.000046251 -0.000031649 -0.000010237 -0.000011077 0.000020793 0.000001259 -0.000025405 -0.000021598 0.000045991 0.000014886 0.000023225 0.000010813 -0.000005400 0.000021341 0.000033793 -0.000008224 -0.000010993 -0.000035910 -0.000006648 -0.000010430 0.000004893 0.000004440 0.000023615 -0.000020844 -0.000012450 0.000010284 0.000020540 -0.000014435 0.000005330 -0.000020384 -0.000033362 -0.000021045 -0.000010211 -0.000002466 -0.000021595 0.000022122 -0.000005514 -0.000007234 -0.000006280 0.000009059 -0.000010187 -0.000021872 -0.000003607 -0.000021516 0.000000747 0.000017311 -0.000005730 0.000004619 -0.000006602 0.000008920 0.000017474 -0.000008511 -0.000002946 0.000022895 0.000015504 -0.000000642 0.000006838 -0.000010460 0.000023759 -0.000017141 -0.000022380 0.000013971 0.000003971 -0.000018932 0.000015843 218.1439999999999 AuxInfo=1/0/N:8,11,12,17,16,15,14,10,6,13,7,9,5,4,1,3,2/E:(2,3)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:38OOONCCC3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s5;s2s7;s7;s4;s4;s3s10;s9;s13s14;s2;s3;s6;s6;s8;s8;s8;s10;s1;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000050632 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:8,11,12,17,16,15,14,10,6,13,7,9,5,4,1,3,2/E:(2,3)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:38OOONCCC3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s5;s2s7;s7;s4;s4;s3s10;s9;s13s14;s2;s3;s6;s6;s8;s8;s8;s10;s1;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23355.inp" -scrdir="/scratch/" chk=000050632-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 000050632 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000285 0.000067 0.069738 0.021376 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.687376e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1300.4991586849 212 492 212 65 65 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 0 218.1439999999999 AuxInfo=1/0/N:8,11,12,17,16,15,14,10,6,13,7,9,5,4,1,3,2/E:(2,3)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:38OOONCCC3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s5;s2s7;s7;s4;s4;s3s10;s9;s13s14;s2;s3;s6;s6;s8;s8;s8;s10;s1;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.354262 0.000000 4.877008 5.639717 0.000000 3.075142 3.703179 5.618563 0.000000 1.487734 2.890230 4.932507 2.560439 0.000000 2.424554 3.072129 5.912940 1.472940 1.557926 0.000000 2.489097 2.423515 3.701442 2.971307 1.542719 2.571144 0.000000 2.448215 3.016934 5.938156 3.882107 1.549664 2.539922 2.557215 0.000000 3.842629 1.417533 4.225359 3.567115 2.604729 3.219202 1.430667 3.170441 0.000000 2.770750 3.701333 2.384735 3.652878 2.554162 3.621017 1.405368 3.643741 2.427212 0.000000 3.075016 5.065936 5.748488 1.476241 3.268064 2.480152 3.799484 4.664706 4.715205 4.053749 0.000000 4.506062 4.080196 6.700260 1.473091 3.807941 2.460068 4.100595 4.911743 4.271393 4.882047 2.450725 0.000000 4.182739 4.236983 1.409288 4.672659 3.873600 4.832621 2.467329 4.837017 2.820465 1.416709 5.116326 5.700657 0.000000 4.949942 2.481859 3.761686 4.595532 3.895244 4.527293 2.467359 4.479095 1.409668 2.802121 5.647238 5.176740 2.433394 0.000000 5.100895 3.771213 2.499574 5.082588 4.406756 5.210997 2.864360 5.183933 2.457375 2.447456 5.834530 5.838862 1.409680 1.415735 0.000000 5.814420 1.461442 6.508048 4.853277 4.351132 4.382191 3.755649 4.339897 2.462002 4.888396 6.281744 4.884333 5.110201 2.858640 4.274045 0.000000 6.321294 6.527827 1.461560 6.803177 6.265695 7.186465 4.912368 7.215766 5.127529 3.718944 6.991301 7.732149 2.448045 4.297977 2.883937 7.154206 0.000000 2.537378 4.006625 6.747633 2.165212 2.157975 1.118952 3.498998 2.762067 4.258501 4.453967 2.673034 2.997507 5.760560 5.599913 6.251009 5.288390 8.086638 0.000000 3.354702 2.416269 6.427900 2.094680 2.146264 1.102833 2.877897 2.647635 3.025625 4.147087 3.385291 2.496095 5.203345 4.348567 5.293926 3.556768 7.598510 1.798388 0.000000 2.678979 3.872764 6.846412 4.160341 2.182488 2.726398 3.508314 1.105057 4.187789 4.535201 4.781739 5.125727 5.815069 5.537173 6.242320 5.141805 8.178892 2.484612 2.896382 0.000000 2.697260 3.611579 5.686083 4.732227 2.195256 3.507442 2.821348 1.107228 3.495128 3.607250 5.380674 5.870740 4.704890 4.608866 5.130683 4.861963 6.938990 3.734869 3.701272 1.795267 0.000000 3.421158 2.319852 6.328817 4.162193 2.200456 2.844360 2.808651 1.101283 2.887872 4.082337 5.208109 4.933647 5.087351 4.175860 5.131783 3.461400 7.485562 3.230623 2.501979 1.801109 1.786824 0.000000 2.342781 4.583016 2.555566 3.799784 2.744144 3.810642 2.164605 3.895492 3.423878 1.093018 3.804502 5.169476 2.162905 3.894129 3.426208 5.863765 4.012228 4.436110 4.565759 4.606394 3.796681 4.573976 0.000000 0.992142 4.714078 4.725456 4.012209 2.029459 3.286267 2.753111 2.529667 4.099319 2.814032 4.018031 5.443295 4.146213 5.099220 5.131834 6.150654 6.163617 3.397116 4.096007 2.831779 2.347934 3.563069 2.305254 0.000000 2.298877 5.191779 5.158527 2.114335 2.922238 2.670765 3.479299 4.328725 4.646578 3.497876 1.099863 3.395854 4.659004 5.566561 5.587060 6.524086 6.493727 2.817967 3.725100 4.475146 4.860687 5.051852 3.009095 3.150869 0.000000 3.573336 5.755511 6.817370 2.171546 3.871004 2.871144 4.692182 5.069094 5.599565 5.057899 1.121081 2.772852 6.192622 6.634794 6.908459 6.958744 8.086497 2.632133 3.727396 4.942499 5.854298 5.636842 4.740410 4.526353 1.797240 0.000000 3.966649 5.636069 5.700186 2.119022 4.147307 3.415693 4.358818 5.619982 5.161778 4.389757 1.105751 2.693429 5.216857 5.875070 5.913785 6.735595 6.808889 3.738907 4.201498 5.832198 6.291251 6.105721 4.156395 4.844596 1.796048 1.801870 0.000000 5.158046 4.807694 6.691608 2.115593 4.598209 3.404055 4.653061 5.840597 4.800795 5.192961 2.664926 1.105829 5.828226 5.472837 5.964317 5.499723 7.605403 3.965696 3.536106 6.121719 6.731949 5.893598 5.452372 6.085117 3.666583 3.070907 2.430685 0.000000 4.947338 4.808835 7.705628 2.182365 4.359682 2.841112 4.948882 5.292171 5.183831 5.794226 2.814898 1.121619 6.721815 6.193152 6.907067 5.588114 8.791679 2.975838 2.845803 5.278469 6.321343 5.333774 5.980418 5.916808 3.815172 2.672505 3.166479 1.795845 0.000000 4.916057 3.391330 6.816763 2.120774 3.912439 2.681538 4.020745 4.815728 3.825276 4.978463 3.402285 1.104966 5.673414 4.681968 5.554102 3.963727 7.758091 3.389887 2.265317 5.141318 5.786552 4.594299 5.475872 5.775863 4.219286 3.803218 3.671307 1.788515 1.802474 0.000000 5.948585 2.745316 4.653842 5.333610 4.782452 5.263644 3.461853 5.202848 2.180329 3.895928 6.496643 5.678860 3.417805 1.093866 2.163440 2.520667 4.945454 6.340652 4.890454 6.243427 5.367574 4.701521 4.987725 6.113900 6.525834 7.450940 6.687404 5.948436 6.673477 5.010288 0.000000 6.163055 4.650367 2.801375 6.055335 5.500502 6.269749 3.958018 6.238871 3.440150 3.450767 6.777515 6.707594 2.192520 2.171968 1.093842 4.900478 2.593813 7.323994 6.310618 7.309826 6.134991 6.133177 4.342986 6.156489 6.553356 7.871015 6.745443 6.724178 7.801703 6.380431 2.473953 0.000000 6.300531 2.133509 6.533189 5.747212 4.885182 5.201225 4.137138 4.694146 2.795188 5.133722 7.123674 5.916386 5.175857 2.854357 4.204745 1.108060 7.054955 6.098133 4.455889 5.575844 4.988321 3.793989 6.154514 6.478282 7.244489 7.853331 7.581314 6.506153 6.652815 5.035704 2.315138 4.694602 0.000000 6.276639 2.131364 6.473420 4.861860 4.865199 4.722781 4.105074 5.145101 2.775532 5.083444 6.278668 4.686112 5.125239 2.833857 4.168183 1.107775 6.986284 5.706099 3.949032 5.952274 5.707576 4.375057 6.084914 6.697749 6.631899 7.007742 6.559936 5.105742 5.474116 3.712788 2.318378 4.662129 1.808512 0.000000 6.228812 2.047427 7.507730 5.160866 4.741278 4.553642 4.470454 4.523600 3.341445 5.725582 6.622936 5.018418 6.100669 3.933605 5.346736 1.100524 8.218980 5.304132 3.564197 5.139317 5.162557 3.533279 6.628198 6.614877 6.950257 7.151033 7.155241 5.740650 5.528157 4.037726 3.614095 5.999497 1.804259 1.805257 0.000000 6.752054 6.555867 2.133521 7.391280 6.572475 7.607626 5.163764 7.322434 5.199174 4.103766 7.728250 8.313829 2.779364 4.234958 2.873016 7.057010 1.108526 8.529312 7.916418 8.338743 6.942267 7.499048 4.535763 6.494688 7.222003 8.821724 7.645608 8.278452 9.380774 8.220570 4.747855 2.375919 6.787418 6.958350 8.137079 0.000000 6.826587 7.521131 2.048168 7.482357 6.977085 7.914772 5.733917 7.960012 6.108321 4.432347 7.479808 8.465535 3.329804 5.365520 3.958178 8.215343 1.100133 8.744750 8.426781 8.868127 7.631494 8.331981 4.485800 6.617018 6.903435 8.542944 7.238020 8.286131 9.495169 8.595107 6.042552 3.687130 8.131565 8.056191 9.268829 1.804595 0.000000 6.727373 6.508263 2.132399 6.702404 6.536795 7.255713 5.129074 7.586917 5.163039 4.071789 6.950564 7.452070 2.762484 4.210314 2.864317 7.000515 1.108340 8.218934 7.596818 8.558853 7.452852 7.765625 4.484683 6.718932 6.613231 8.064358 6.638240 7.202229 8.543200 7.437571 4.725881 2.392835 6.970921 6.664598 8.072245 1.808548 1.805178 0.000000 C13H21NO3 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 0 218.1439999999999 AuxInfo=1/0/N:8,11,12,17,16,15,14,10,6,13,7,9,5,4,1,3,2/E:(2,3)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:38OOONCCC3CC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s5;s2s7;s7;s4;s4;s3s10;s9;s13s14;s2;s3;s6;s6;s8;s8;s8;s10;s1;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5469184 0.3367311 0.2810216 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= 10440 NPrTT= 52423 LenC2= 9621 LenP2D= 31135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.35D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -787.023151670870 -787.115192461981 -0.092040791111 -787.309442545696 -0.194250083714 -787.319858154981 -0.010415609285 -787.325700299301 -0.005842144320 -787.326305324506 -0.000605025205 -787.326354923535 -0.000049599028 -787.326359582653 -0.000004659119 -787.326671142461 -0.000311559807 -787.326671765160 -0.000000622699 -787.326671669341 0.000000095819 -787.326671979232 -0.000000309892 -787.326671984578 -0.000000005346 -787.326671985652 -0.000000001074 -787.326671985765 -0.000000000113 -787.326671985752 0.000000000014 -787.326671985765 -0.000000000014 -787.326671986 17 7.834491071884e+02 -4.438807386597e+03 1.567532448738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 939524096 MDV= 684473408 LenX= 684473408 LenY= 684428023 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= 22578 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737108. 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= 22578 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= 9.56D-15 1.00D-09 XBig12= 2.83D+02 8.90D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.56D-15 1.00D-09 XBig12= 9.25D+01 1.87D+00. 114 vectors produced by pass 2 Test12= 9.56D-15 1.00D-09 XBig12= 3.22D-01 4.94D-02. 114 vectors produced by pass 3 Test12= 9.56D-15 1.00D-09 XBig12= 1.27D-04 1.14D-03. 59 vectors produced by pass 4 Test12= 9.56D-15 1.00D-09 XBig12= 1.12D-08 8.47D-06. 4 vectors produced by pass 5 Test12= 9.56D-15 1.00D-09 XBig12= 7.08D-13 9.35D-08. 2 vectors produced by pass 6 Test12= 9.56D-15 1.00D-09 XBig12= 6.75D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 521 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.859 14.133 163.697 10.764 -8.398 128.278 315.566 32.764 301.075 30.428 -33.033 201.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2882.500S 2017-05-16T14:27:13.000+02:00 -18.78811 -18.78151 -18.74984 -13.96784 -9.95513 -9.95307 -9.95073 -9.95048 -9.94411 -9.90663 -9.90181 -9.90113 -9.90026 -9.89464 -9.88986 -9.88109 -9.87678 -0.96145 -0.95655 -0.91952 -0.81408 -0.76900 -0.70678 -0.68047 -0.66433 -0.64193 -0.61679 -0.61227 -0.61145 -0.55921 -0.53566 -0.52160 -0.49557 -0.47736 -0.45566 -0.43960 -0.42906 -0.41186 -0.40965 -0.40437 -0.39363 -0.39088 -0.38643 -0.38241 -0.36877 -0.36250 -0.35788 -0.34809 -0.34240 -0.32763 -0.32439 -0.32380 -0.30744 -0.30323 -0.29983 -0.29879 -0.28843 -0.27724 -0.27122 -0.26006 -0.23840 -0.21719 -0.21160 -0.16851 -0.13797 -0.02896 -0.00958 0.04051 0.05094 0.05303 0.08322 0.09364 0.10045 0.10472 0.10636 0.11220 0.11771 0.13209 0.13515 0.14331 0.14498 0.15081 0.15925 0.16456 0.17145 0.17348 0.17397 0.17650 0.18216 0.18364 0.18958 0.19191 0.20314 0.20618 0.21191 0.21459 0.22259 0.22443 0.23831 0.24026 0.24714 0.25609 0.25970 0.26634 0.28077 0.28532 0.29456 0.29728 0.30217 0.30589 0.31338 0.31826 0.32432 0.32827 0.34657 0.35193 0.35352 0.36623 0.38303 0.38664 0.39546 0.39670 0.40099 0.41172 0.41256 0.41794 0.42323 0.44060 0.45103 0.46417 0.47003 0.47403 0.48461 0.50058 0.53260 0.53529 0.55803 0.56864 0.58768 0.60757 0.63557 0.64820 0.66054 0.66993 0.67453 0.71867 0.72215 0.74605 0.77523 0.80341 0.81383 0.82611 0.84788 0.85534 0.87299 0.88028 0.89094 0.92128 0.93047 0.93785 0.94419 0.97331 0.98363 1.00782 1.01159 1.03386 1.03995 1.04946 1.05420 1.06355 1.06790 1.08858 1.09683 1.10797 1.12857 1.13350 1.15246 1.15577 1.16099 1.19619 1.19734 1.21072 1.23717 1.25057 1.26278 1.29284 1.33650 1.35832 1.38637 1.42965 1.48841 1.54533 1.75596 1.79639 1.84608 22.31745 22.51287 22.52369 22.54232 22.56852 22.59240 22.61550 22.62815 22.65263 22.69402 22.70771 22.73513 22.80758 31.55734 41.55440 41.55944 41.58821 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 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.466914 -0.303075 -0.270012 -0.095170 0.156604 -0.363825 0.375171 -0.768593 0.191891 -0.544874 -0.639597 -0.621141 0.332593 -0.361608 -0.389139 -0.542655 -0.536543 0.199348 0.222971 0.226788 0.207604 0.259565 0.278831 0.335217 0.279578 0.178362 0.208965 0.216898 0.183732 0.223246 0.231876 0.237690 0.219210 0.222260 0.239555 0.214864 0.242171 0.218156 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 O O O N C C C C C C C C C C C C C -0.131697 -0.303075 -0.270012 -0.095170 0.156604 0.058495 0.375171 -0.074636 0.191891 -0.266043 0.027308 0.002735 0.332593 -0.129733 -0.151449 0.138370 0.138648 0.00000 -5.97187709e-01 1.36853442e+00 -2.25389040e-01 1.89859331e+02 1.41334743e+01 1.63697270e+02 1.07644907e+01 -8.39792553e+00 1.28277772e+02 -6.6687 0.0005 0.0007 0.0009 9.7080 12.0429 28.2265 40.2924 50.3229 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 27.8581 40.2121 50.2929 74.8390 91.0433 115.3330 156.4290 167.3227 179.7732 184.4816 215.9318 228.0864 231.3381 248.1432 263.3823 263.9620 278.5068 288.8734 314.9598 330.8472 339.9169 358.6292 379.1267 390.0722 393.6802 431.0043 461.8569 510.2320 533.0733 549.5180 585.4308 630.9310 681.2086 704.2637 742.3127 789.5346 811.7251 824.2546 869.4335 895.4394 913.8521 924.4297 969.5788 989.3346 1009.8191 1042.1505 1051.0395 1053.5674 1073.7396 1086.1396 1094.3683 1112.3086 1112.5651 1128.7577 1138.4206 1155.0021 1160.2353 1182.5853 1198.8317 1211.7675 1242.8604 1269.3801 1279.5677 1300.3043 1317.7043 1363.2590 1380.5428 1386.1945 1417.8349 1418.5836 1432.0461 1437.9131 1438.2403 1456.6520 1460.4119 1461.4884 1464.5457 1466.7572 1470.7746 1472.8748 1475.6227 1480.8915 1487.1080 1488.1747 1488.9232 1587.2323 1624.4834 2832.0582 2845.4860 2872.1114 2950.1982 2954.5576 2978.1485 3008.3559 3022.7839 3033.9510 3040.0687 3067.1891 3069.4643 3073.6407 3110.7792 3114.0195 3116.7945 3119.7535 3148.7586 3168.8676 3170.8095 3535.4605 3.1960 3.4809 3.0108 3.1747 3.4605 3.3290 3.7544 3.2852 2.6123 3.1284 1.3398 1.1187 1.1894 1.0811 2.4803 1.2780 2.4917 3.5722 2.9088 1.3610 3.0972 3.2241 3.5272 2.3341 4.2813 2.4076 2.9613 4.0721 3.2809 3.7645 3.9648 3.6706 6.0858 5.0802 3.6463 1.5147 4.3011 4.8032 3.9858 1.4052 1.4747 1.9020 1.6606 7.8156 5.2719 1.5347 2.0481 2.2242 2.6876 1.4643 1.5130 1.2611 1.2613 1.4674 1.4492 1.3618 1.6230 2.1106 1.8012 3.0838 3.5621 1.5561 2.7649 1.7383 1.4575 1.3239 1.5779 3.1846 1.4561 1.6658 1.1340 1.4120 1.1789 1.0927 1.0986 1.0766 1.0514 1.0518 1.1752 1.1026 1.0869 1.0538 1.0976 1.4628 1.1552 7.4302 6.9918 1.0581 1.0594 1.0694 1.0334 1.0330 1.0376 1.0704 1.0749 1.1035 1.1036 1.0962 1.0982 1.0918 1.0983 1.0972 1.0992 1.0986 1.0865 1.0929 1.0930 1.0657 0.0015 0.0033 0.0045 0.0105 0.0169 0.0261 0.0541 0.0542 0.0497 0.0627 0.0368 0.0343 0.0375 0.0392 0.1014 0.0525 0.1139 0.1756 0.1700 0.0878 0.2108 0.2443 0.2987 0.2092 0.3909 0.2635 0.3722 0.6246 0.5493 0.6698 0.8006 0.8609 1.6639 1.4846 1.1838 0.5563 1.6698 1.9227 1.7752 0.6638 0.7256 0.9577 0.9198 4.5071 3.1674 0.9821 1.3330 1.4546 1.8256 1.0178 1.0676 0.9193 0.9199 1.1016 1.1066 1.0703 1.2872 1.7391 1.5252 2.6679 3.2420 1.4773 2.6672 1.7317 1.4911 1.4497 1.7719 3.6054 1.7246 1.9750 1.3702 1.7201 1.4368 1.3660 1.3805 1.3549 1.3286 1.3332 1.4978 1.4093 1.3944 1.3616 1.4301 1.9088 1.5088 11.0289 10.8711 5.0000 5.0537 5.1973 5.2992 5.3127 5.4224 5.7075 5.7866 5.9847 6.0096 6.0763 6.0964 6.0771 6.2622 6.2689 6.2914 6.2999 6.3471 6.4658 6.4747 7.8480 0.2247 0.7323 2.6055 3.5117 1.0312 3.2715 2.4952 3.4593 1.7496 4.1939 2.4166 0.3793 0.3393 1.2537 0.4492 0.7915 6.3126 10.8449 7.1549 94.0190 9.8408 19.3563 13.7193 30.5240 7.0362 0.6906 0.7314 5.5797 15.6412 12.6107 4.4888 2.1536 26.9654 8.5816 1.4487 54.1027 20.7005 16.9329 16.3842 1.5813 19.4026 5.2172 0.2517 40.6884 87.3746 10.8897 61.3615 54.0642 9.9012 21.1502 50.6167 0.0890 0.3969 13.4592 6.7002 3.8817 3.7894 160.5551 62.0036 27.4371 14.4865 65.4722 15.8120 28.7848 37.6087 3.9344 16.0442 14.5637 37.5198 57.1279 1.3392 4.7103 5.1345 12.6052 10.9391 30.8242 13.4853 12.5504 142.6758 22.0581 1.9824 7.6777 3.5748 53.8381 14.2557 22.7392 16.7948 93.9704 189.7210 171.0299 72.0140 76.3960 35.5504 37.9730 47.3421 54.2371 49.7038 13.7453 40.9686 27.7403 9.0775 5.9100 25.8180 25.9565 11.9778 6.1850 10.6325 7.9030 8 8 8 7 6 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