Gaussian 09 GINC-KIMIK2033 CBGUSER 000291974 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.11009999999987 0 1 AuxInfo=1/0/N:17,16,15,14,9,11,10,8,13,12,7,4,3,5,6,2,1/E:(14,15)/CRV:9.3,10.3,12.1,13.1,14.1,15.1/rA:34OOO1O1O1O1NCCCCC3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s7s9;s1s3s8;s2s4s10;s1;s2;s14;s15;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-633.inp" -scrdir="/scratch/" chk=000291974.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291974 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 15 16 16 16 17 17 17 12 14 13 15 12 13 7 7 11 9 10 12 18 11 19 20 13 21 22 23 24 16 25 26 17 27 28 29 30 31 32 33 34 1.3758 1.467 1.3706 1.4665 1.2052 1.2093 1.2167 1.2173 1.5115 1.5385 1.5346 1.5259 1.1231 1.528 1.1179 1.114 1.5043 1.1164 1.1166 1.1238 1.1147 1.5124 1.1048 1.1054 1.513 1.1058 1.1044 1.1012 1.097 1.0978 1.1006 1.0979 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 5 5 6 9 9 9 10 10 12 8 8 8 11 11 19 8 8 8 13 13 21 7 7 7 9 9 23 1 1 3 2 2 4 1 1 1 16 16 25 2 2 2 17 17 27 14 14 14 29 29 30 15 15 15 32 32 33 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 6 11 11 10 12 18 12 18 18 11 19 20 19 20 20 13 21 22 21 22 22 9 23 24 23 24 24 3 8 8 4 10 10 16 25 26 25 26 26 17 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 118.2121 118.2835 125.4367 118.334 116.2167 111.9 109.5764 109.3124 108.1785 109.2705 108.5378 111.5287 109.0168 110.5822 109.73 110.5272 105.255 112.2281 110.7259 110.672 108.9632 110.1789 103.7321 111.9398 107.7453 108.8726 111.0145 111.4086 105.5916 122.5475 108.3641 129.0834 122.6343 108.2349 129.1305 109.7471 108.3615 100.7228 112.7509 113.5389 110.9457 109.8531 100.5392 108.4165 113.3996 112.8097 111.0342 111.4121 112.1838 111.355 107.1451 107.0383 107.4339 111.3636 111.6924 111.4266 107.2335 107.282 107.6074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 15 15 13 13 13 5 5 5 6 6 6 10 10 10 12 12 12 18 18 18 9 9 9 12 12 12 18 18 18 9 9 10 10 18 18 8 8 8 19 19 19 20 20 20 8 8 21 21 22 22 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 14 14 14 13 13 15 15 15 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 8 16 25 26 4 10 17 27 28 9 23 24 9 23 24 11 19 20 11 19 20 11 19 20 13 21 22 13 21 22 13 21 22 1 3 1 3 1 3 7 23 24 7 23 24 7 23 24 2 4 2 4 2 4 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3.4164 -177.3256 78.1827 -45.3271 -161.8276 3.0489 -176.7898 76.7663 -163.4547 -46.92 -30.785 91.5466 -154.3972 150.4341 -87.2343 26.8219 166.8997 45.5797 -69.6789 -73.1116 165.5683 50.3098 45.7162 -75.6039 169.1376 -68.7076 53.296 167.755 170.4889 -67.5075 46.9514 52.5002 174.5038 -71.0373 80.2627 -100.5431 -157.4992 21.6951 -39.043 140.1513 160.38 39.9336 -77.446 -78.7154 160.8381 43.4586 36.9275 -83.519 159.1015 -143.5273 36.6478 93.4706 -86.3543 -19.7143 160.4609 -66.6335 53.4897 173.9432 54.2619 174.3851 -65.1614 -178.4728 -58.3496 62.1039 -69.2018 50.6643 171.0504 179.1974 -60.9365 59.4496 51.878 171.7441 -67.8698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 204 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 34 34 34 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= 47379 LenC2= 8133 LenP2D= 26034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.09D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00085 0.00130 0.00240 0.00337 0.00380 0.00533 0.00591 0.00641 0.00780 0.02135 0.02212 0.03563 0.03916 0.03950 0.04124 0.04400 0.04579 0.04754 0.05104 0.05177 0.05233 0.05391 0.05450 0.05562 0.05628 0.05657 0.05706 0.05859 0.05862 0.06264 0.06764 0.08417 0.08971 0.09679 0.11638 0.11672 0.12098 0.12989 0.13044 0.13768 0.13840 0.15745 0.15887 0.15983 0.16017 0.16037 0.16134 0.18229 0.19232 0.21934 0.22107 0.22693 0.23471 0.23631 0.24630 0.25036 0.25293 0.26051 0.26336 0.27278 0.27646 0.28371 0.29417 0.29745 0.30517 0.31070 0.31177 0.31306 0.31422 0.31828 0.31982 0.32068 0.32138 0.32400 0.32484 0.33085 0.33117 0.33210 0.33280 0.33576 0.33680 0.33874 0.33935 0.34014 0.34154 0.34570 0.35805 0.36715 0.42410 0.49998 0.51577 0.68483 0.93182 0.99790 1.01362 RFO step: Lambda=-2.69870082D-08. 1 2 3 0.00152030 0.00000190 0.00000000 0.00000133 0.00000001 0.00000001 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 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 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 2.63849 2.83742 2.62635 2.83458 2.36760 2.37322 2.43159 2.43108 2.88961 2.94604 2.91764 2.89601 2.09999 2.89339 2.08626 2.08559 2.87317 2.08773 2.09083 2.08225 2.08654 2.89152 2.08569 2.08169 2.89230 2.08139 2.08640 2.08390 2.08561 2.08953 2.08404 2.08539 2.08965 2.03700 2.03947 2.17700 2.07518 2.03097 1.94606 1.98664 1.88587 1.91237 1.86752 1.85933 1.95619 1.89058 1.92767 1.89608 1.92362 1.86693 1.94356 1.94907 1.92032 1.90661 1.89517 1.84590 1.96769 1.84676 1.83694 1.95384 1.95657 1.89466 2.14382 1.94709 2.19178 2.15947 1.92971 2.19381 1.93056 1.88939 1.80503 1.94704 1.95976 1.92595 1.93106 1.80451 1.89310 1.95812 1.94559 1.92565 1.93506 1.93854 1.91243 1.90338 1.88613 1.88692 1.93602 1.93719 1.91274 1.90251 1.88616 1.88786 0.02094 3.13044 1.50414 -0.63404 -2.67737 0.00018 3.12164 1.51283 -2.67065 -0.62630 -0.07764 2.06345 -2.21548 3.07210 -1.06999 0.93427 2.66164 0.56998 -1.46931 -1.44725 2.74427 0.70498 0.61407 -1.47759 2.76630 -1.32039 0.81630 2.86056 2.74745 -1.39905 0.64521 0.73826 2.87494 -1.36397 0.72041 -2.45434 2.91267 -0.26209 -1.35610 1.75233 -3.12463 1.07864 -1.05543 -1.03618 -3.11610 1.03302 1.00405 -1.07587 3.07325 2.92297 -0.23925 0.76200 -2.40021 -1.24325 1.87772 -1.13938 0.97983 3.06339 0.96477 3.08399 -1.11564 3.13719 -1.02677 1.05678 -1.14334 0.97452 3.05861 3.13456 -1.03077 1.05332 0.96488 3.08274 -1.11636 -0.00004 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00005 0.00004 0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00007 0.00000 -0.00001 -0.00002 0.00000 0.00007 -0.00005 -0.00008 -0.00009 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00004 0.00003 0.00000 0.00018 0.00001 -0.00002 -0.00010 -0.00008 0.00007 -0.00004 0.00003 -0.00001 -0.00004 -0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00007 0.00006 0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00003 -0.00011 0.00002 0.00006 0.00000 0.00002 0.00000 0.00007 -0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00004 -0.00002 0.00008 -0.00005 0.00002 0.00001 0.00002 0.00001 -0.00004 0.00001 0.00001 -0.00001 -0.00002 -0.00016 0.00080 0.00085 0.00080 0.00020 0.00012 -0.00021 -0.00021 -0.00025 -0.00143 -0.00154 -0.00151 -0.00136 -0.00146 -0.00144 0.00012 0.00012 0.00014 0.00023 0.00023 0.00025 0.00024 0.00024 0.00026 0.00027 0.00028 0.00028 0.00005 0.00006 0.00006 0.00021 0.00022 0.00022 -0.00109 -0.00124 -0.00098 -0.00112 -0.00115 -0.00129 -0.00028 -0.00020 -0.00022 -0.00029 -0.00022 -0.00023 -0.00034 -0.00026 -0.00027 0.00012 0.00004 0.00008 0.00000 0.00010 0.00002 -0.00022 -0.00032 -0.00028 -0.00027 -0.00037 -0.00032 -0.00025 -0.00035 -0.00030 0.00000 0.00003 0.00000 0.00001 0.00004 0.00001 0.00005 0.00008 0.00005 -0.00009 0.00006 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00009 -0.00006 0.00002 -0.00002 0.00005 0.00004 -0.00002 -0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00006 0.00002 0.00003 0.00007 0.00013 0.00007 -0.00004 -0.00007 -0.00018 -0.00004 0.00002 0.00001 -0.00002 -0.00008 0.00011 -0.00007 0.00002 -0.00002 -0.00002 0.00002 0.00007 -0.00001 -0.00003 -0.00003 -0.00011 0.00005 0.00012 0.00003 0.00009 -0.00012 0.00005 0.00002 -0.00007 -0.00006 -0.00004 0.00001 0.00003 0.00001 0.00005 -0.00009 0.00006 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00007 -0.00014 0.00017 0.00019 0.00015 -0.00005 -0.00009 -0.00005 -0.00005 0.00000 -0.00152 -0.00168 -0.00156 -0.00141 -0.00157 -0.00146 0.00043 0.00047 0.00032 0.00054 0.00057 0.00042 0.00044 0.00047 0.00032 -0.00039 -0.00045 -0.00036 -0.00058 -0.00063 -0.00055 -0.00031 -0.00036 -0.00027 -0.00184 -0.00206 -0.00168 -0.00190 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0.00001 0.00004 0.00002 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00005 -0.00030 0.00096 0.00104 0.00095 0.00015 0.00003 -0.00026 -0.00026 -0.00025 -0.00295 -0.00321 -0.00307 -0.00277 -0.00303 -0.00289 0.00055 0.00058 0.00046 0.00077 0.00080 0.00068 0.00068 0.00070 0.00058 -0.00012 -0.00017 -0.00008 -0.00053 -0.00057 -0.00049 -0.00009 -0.00014 -0.00005 -0.00293 -0.00330 -0.00266 -0.00302 -0.00303 -0.00340 0.00007 0.00026 0.00013 0.00005 0.00024 0.00011 0.00008 0.00027 0.00014 0.00017 0.00005 0.00016 0.00004 0.00010 -0.00002 0.00000 -0.00011 -0.00003 -0.00011 -0.00022 -0.00014 -0.00001 -0.00011 -0.00004 0.00010 0.00014 0.00011 0.00008 0.00012 0.00010 0.00010 0.00014 0.00011 2.63844 2.83741 2.62636 2.83458 2.36761 2.37321 2.43164 2.43107 2.88962 2.94590 2.91768 2.89599 2.10006 2.89340 2.08626 2.08557 2.87315 2.08775 2.09083 2.08228 2.08651 2.89153 2.08568 2.08169 2.89230 2.08140 2.08639 2.08391 2.08559 2.08952 2.08403 2.08538 2.08965 2.03702 2.03949 2.17695 2.07516 2.03104 1.94613 1.98694 1.88595 1.91231 1.86734 1.85906 1.95623 1.89056 1.92771 1.89605 1.92351 1.86702 1.94352 1.94912 1.92028 1.90657 1.89518 1.84596 1.96768 1.84672 1.83693 1.95366 1.95668 1.89480 2.14383 1.94721 2.19164 2.15950 1.92973 2.19376 1.93039 1.88938 1.80511 1.94707 1.95978 1.92600 1.93105 1.80453 1.89311 1.95811 1.94558 1.92565 1.93500 1.93850 1.91252 1.90335 1.88614 1.88695 1.93604 1.93720 1.91270 1.90253 1.88615 1.88786 0.02100 3.13014 1.50510 -0.63300 -2.67642 0.00033 3.12167 1.51257 -2.67092 -0.62655 -0.08059 2.06024 -2.21855 3.06933 -1.07303 0.93137 2.66220 0.57056 -1.46885 -1.44648 2.74507 0.70566 0.61474 -1.47689 2.76689 -1.32051 0.81613 2.86048 2.74692 -1.39962 0.64473 0.73817 2.87481 -1.36403 0.71748 -2.45764 2.91001 -0.26511 -1.35913 1.74893 -3.12455 1.07890 -1.05530 -1.03613 -3.11586 1.03313 1.00413 -1.07560 3.07338 2.92313 -0.23920 0.76216 -2.40017 -1.24315 1.87771 -1.13939 0.97973 3.06336 0.96466 3.08377 -1.11578 3.13719 -1.02689 1.05675 -1.14324 0.97466 3.05872 3.13464 -1.03065 1.05341 0.96498 3.08288 -1.11625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.008228 0.001520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.519927e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 15 16 16 16 17 17 17 12 14 13 15 12 13 7 7 11 9 10 12 18 11 19 20 13 21 22 23 24 16 25 26 17 27 28 29 30 31 32 33 34 1.3962 1.5015 1.3898 1.5 1.2529 1.2559 1.2867 1.2865 1.5291 1.559 1.544 1.5325 1.1113 1.5311 1.104 1.1036 1.5204 1.1048 1.1064 1.1019 1.1042 1.5301 1.1037 1.1016 1.5305 1.1014 1.1041 1.1028 1.1037 1.1057 1.1028 1.1035 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 5 5 6 9 9 9 10 10 12 8 8 8 11 11 19 8 8 8 13 13 21 7 7 7 9 9 23 1 1 3 2 2 4 1 1 1 16 16 25 2 2 2 17 17 27 14 14 14 29 29 30 15 15 15 32 32 33 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 6 11 11 10 12 18 12 18 18 11 19 20 19 20 20 13 21 22 21 22 22 9 23 24 23 24 24 3 8 8 4 10 10 16 25 26 25 26 26 17 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 116.7112 116.853 124.7329 118.8991 116.3662 111.5009 113.826 108.0525 109.5708 107.0008 106.5315 112.0817 108.3222 110.4472 108.6372 110.2152 106.9671 111.3578 111.6734 110.0262 109.2409 108.5854 105.7624 112.7405 105.8114 105.249 111.9469 112.103 108.556 122.8317 111.56 125.58 123.7288 110.5642 125.6959 110.6127 108.2544 103.4207 111.5573 112.2859 110.3489 110.6419 103.3908 108.4667 112.1921 111.4741 110.3315 110.8707 111.0704 109.5743 109.0555 108.0671 108.1123 110.9255 110.9931 109.5921 109.006 108.0688 108.1666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 15 15 13 13 13 5 5 5 6 6 6 10 10 10 12 12 12 18 18 18 9 9 9 12 12 12 18 18 18 9 9 10 10 18 18 8 8 8 19 19 19 20 20 20 8 8 21 21 22 22 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 12 14 14 14 13 13 15 15 15 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 8 16 25 26 4 10 17 27 28 9 23 24 9 23 24 11 19 20 11 19 20 11 19 20 13 21 22 13 21 22 13 21 22 1 3 1 3 1 3 7 23 24 7 23 24 7 23 24 2 4 2 4 2 4 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 1.2 179.3608 86.181 -36.3276 -153.4019 0.0105 178.8567 86.679 -153.0172 -35.8845 -4.4487 118.2267 -126.9377 176.0185 -61.3061 53.5295 152.5009 32.6575 -84.1851 -82.9214 157.2352 40.3926 35.1835 -84.6599 158.4975 -75.6526 46.7704 163.8982 157.4173 -80.1598 36.968 42.2992 164.7222 -78.15 41.2767 -140.6234 166.8835 -15.0166 -77.6989 100.401 -179.0278 61.8016 -60.4714 -59.3687 -178.5392 59.1878 57.5277 -61.6429 176.0841 167.4736 -13.7079 43.6596 -137.5219 -71.2328 107.5857 -65.2819 56.1403 175.5194 55.2771 176.6994 -63.9216 179.748 -58.8297 60.5493 -65.5086 55.8357 175.2452 179.5969 -59.0589 60.3506 55.2836 176.6279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.11009999999987 AuxInfo=1/0/N:17,16,15,14,9,11,10,8,13,12,7,4,3,5,6,2,1/E:(14,15)/CRV:9.3,10.3,12.1,13.1,14.1,15.1/rA:34OOO1O1O1O1NCCCCC3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s7s9;s1s3s8;s2s4s10;s1;s2;s14;s15;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.712210 0.000000 2.264791 5.015241 0.000000 5.271714 2.264671 5.139668 0.000000 4.503551 7.072505 5.010154 5.410476 0.000000 4.927447 7.748649 6.209403 5.849724 2.163291 0.000000 4.118196 6.866340 5.114867 5.100103 1.216699 1.217345 0.000000 2.354553 3.606325 2.469717 2.978399 4.154118 4.837074 3.854242 0.000000 3.048059 4.438347 3.364399 3.036977 2.760901 3.572055 2.518970 1.538487 0.000000 3.645894 2.330662 2.847522 2.453882 5.163188 6.092844 5.061212 1.534578 2.546186 0.000000 2.960965 5.692689 4.146031 4.127699 2.347466 2.322118 1.511488 2.535163 1.527997 3.889395 0.000000 1.375788 4.693408 1.205166 4.460757 4.417764 5.296277 4.275692 1.525889 2.503685 2.478775 3.116824 0.000000 4.811638 1.370628 4.342645 1.209302 5.729968 6.394823 5.507530 2.522798 3.114822 1.504325 4.382521 3.831162 0.000000 1.466988 6.980108 2.732582 6.703491 5.265746 5.746287 5.012700 3.743137 4.353273 4.887415 4.130926 2.439890 6.169767 0.000000 7.030239 1.466462 6.470051 2.731994 8.038271 8.550066 7.779010 4.876670 5.507352 3.718318 6.677417 6.086531 2.435964 8.348100 0.000000 2.436944 7.803079 3.188663 7.292677 4.668115 5.417371 4.675128 4.387944 4.553330 5.540859 4.237614 3.114091 6.859722 1.512411 9.182404 0.000000 7.893888 2.438558 7.101969 3.162285 8.196148 8.909768 8.109235 5.604989 5.944263 4.355657 7.223635 6.827679 3.100157 9.210906 1.512966 9.860578 0.000000 2.458630 3.683016 3.243907 3.042098 4.735563 4.932946 4.158493 1.123150 2.184340 2.180377 2.672854 2.163226 2.718083 3.899801 4.812103 4.796077 5.767298 0.000000 4.073867 4.048129 4.262835 2.231026 3.187831 3.828410 2.932079 2.176574 1.117902 2.676576 2.176644 3.457529 2.678975 5.433183 4.891087 5.669925 5.188280 2.618289 0.000000 3.405250 4.921319 3.197337 3.686244 2.346899 3.818086 2.623472 2.193831 1.113980 2.888942 2.183908 2.683243 3.658211 4.481426 6.043413 4.369019 6.279770 3.111173 1.773691 0.000000 4.113140 2.871859 2.803476 2.964341 4.998595 6.289407 5.161891 2.194085 2.759322 1.116440 4.239461 2.796665 2.144987 5.206291 4.191442 5.602100 4.478275 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201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13235 0.85931 0.94655 0.88840 1.07334 1.18107 1.18889 0.24869 0.39380 0.36840 1.13236 0.85929 0.95040 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0.11665 0.16366 1.17442 0.81419 0.75280 0.59274 0.73261 0.92067 0.93521 0.07987 0.13820 0.12214 1.17419 0.81438 0.72730 0.67492 0.89992 0.91918 0.91836 0.16244 0.19803 0.19201 1.17419 0.81439 0.72772 0.67035 0.93058 0.91432 0.89186 0.21983 0.18781 0.15469 0.50407 0.24767 0.50125 0.20242 0.50337 0.24265 0.49978 0.24197 0.50111 0.23077 0.49451 0.20955 0.50395 0.23350 0.51093 0.25593 0.51474 0.26186 0.51469 0.26290 0.51161 0.26163 0.50836 0.23192 0.51122 0.26239 0.50947 0.26070 0.50903 0.23466 0.51016 0.25847 0.51026 0.26367 -2.7194 3.8243 -1.3189 4.8744 -87.2824 -111.5743 -103.6086 15.9512 -1.9782 -7.4681 13.5394 -10.7525 -2.7868 15.9512 -1.9782 -7.4681 -66.7590 -41.3652 35.6493 0.6144 33.9619 12.4637 -4.4938 -25.0856 4.9943 -8.3673 -4589.0303 -1904.7010 -434.5437 87.5096 230.2797 5.1258 -151.0779 215.8196 -93.0136 -1240.1994 -966.0955 -431.0388 -80.8347 75.2845 -25.4826 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 0 230.11009999999987 AuxInfo=1/0/N:17,16,15,14,9,11,10,8,13,12,7,4,3,5,6,2,1/E:(14,15)/CRV:9.3,10.3,12.1,13.1,14.1,15.1/rA:34OOO1O1O1O1NCCCCC3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s7s9;s1s3s8;s2s4s10;s1;s2;s14;s15;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.105486 0.000000 2.327234 5.077855 0.000000 5.167772 2.333887 4.893799 0.000000 4.792416 6.353044 6.236724 5.357010 0.000000 4.944797 7.520558 6.861686 5.882103 2.279694 0.000000 4.210323 6.440991 5.909302 5.037413 1.286744 1.286473 0.000000 2.422932 3.744782 2.480440 2.860978 4.311496 4.954449 3.935030 0.000000 2.844999 4.312857 3.698378 3.342835 2.759388 3.717334 2.548051 1.558980 0.000000 3.748304 2.393258 2.830561 2.473269 5.168732 6.178655 5.063924 1.543950 2.564878 0.000000 2.992005 5.523598 4.572346 4.005270 2.428095 2.395928 1.529116 2.563083 1.531114 3.871010 0.000000 1.396227 4.897985 1.252882 4.278280 5.101101 5.614037 4.683917 1.532501 2.590215 2.513464 3.327256 0.000000 4.939878 1.389804 4.241730 1.255855 5.456701 6.364922 5.339306 2.530866 3.196087 1.520415 4.278075 3.831875 0.000000 1.501499 7.361585 2.765622 6.573947 5.988476 6.036825 5.435546 3.820084 4.294069 4.971009 4.372957 2.467513 6.272361 0.000000 7.396667 1.499997 6.492709 2.780251 7.132513 8.188323 7.215983 4.984415 5.407187 3.793947 6.429850 6.251306 2.462697 8.710512 0.000000 2.492677 7.859653 3.349450 7.409895 6.114309 6.546488 5.845818 4.550404 4.763633 5.505893 5.048979 3.238173 6.925687 1.530126 9.284743 0.000000 7.934321 2.492230 7.359072 3.363935 6.677822 7.876662 6.937709 5.539050 5.532140 4.535011 6.465360 6.934225 3.240027 9.329747 1.530542 9.802659 0.000000 2.794584 3.961815 3.034737 2.478941 4.721089 4.907232 4.090536 1.111266 2.176938 2.149885 2.612293 2.133691 2.603331 4.169587 4.989669 5.180628 5.621559 0.000000 3.927126 3.719513 4.469036 2.868340 2.710910 3.962789 2.775880 2.175163 1.104001 2.595630 2.154882 3.485598 2.756843 5.378206 4.649081 5.793166 4.567503 2.659491 0.000000 2.835936 4.846925 3.705984 4.295193 2.646247 4.014030 2.785847 2.202405 1.103647 3.022271 2.174894 2.720015 3.919567 4.087806 6.046818 4.200543 6.110480 3.075369 1.774256 0.000000 4.115563 2.539072 3.166174 3.247687 5.040346 6.418545 5.201919 2.205497 2.735936 1.104779 4.230222 2.951291 2.153897 5.253599 3.998628 5.482769 4.536976 3.077755 2.648599 2.824704 0.000000 3.966945 2.736854 2.420815 3.094615 6.192539 7.090035 6.018620 2.185846 3.507572 1.106418 4.720430 2.588839 2.146654 4.962675 4.128452 5.544422 5.144010 2.609342 3.681455 3.884820 1.763178 0.000000 2.328466 6.274843 4.326541 4.779151 3.087244 2.653750 2.114358 2.851669 2.195346 4.341214 1.101879 3.093553 4.989289 3.534334 7.282902 4.302625 7.448185 2.882566 3.089813 2.552259 4.734160 5.018276 0.000000 3.609963 5.436244 5.013507 3.548393 3.131521 2.592269 2.108430 2.844469 2.199022 4.054336 1.104150 3.805962 4.130923 5.002556 6.153535 5.889820 6.219510 2.460776 2.516290 3.106842 4.622285 4.865852 1.790986 0.000000 2.123874 7.353056 2.437700 6.670738 6.872311 6.922336 6.296838 4.055216 4.870857 5.011748 5.085145 2.583116 6.320517 1.103698 8.705530 2.190998 9.489851 4.307759 5.904309 4.776915 5.387197 4.762367 4.324648 5.576973 0.000000 2.058099 8.123011 3.750239 7.071703 6.134489 5.797416 5.425291 4.448233 4.757985 5.758793 4.473681 3.283405 6.940684 1.101580 9.401988 2.198451 9.968796 4.609151 5.859696 4.637525 6.121786 5.823391 3.471785 5.026773 1.810302 0.000000 8.123315 2.056298 6.955488 3.764370 8.094352 9.238142 8.228418 5.757323 6.295808 4.414295 7.409733 6.890510 3.275882 9.356541 1.101422 9.873241 2.197536 5.823134 5.584317 6.850113 4.516342 4.540481 8.220102 7.180947 9.265871 10.115892 0.000000 7.416170 2.125591 6.612513 2.458651 7.367466 8.124070 7.267467 5.037650 5.569241 4.037522 6.396947 6.322629 2.582253 8.741217 1.104077 9.482861 2.190611 4.797794 4.886283 6.360018 4.507904 4.306758 7.217608 5.946601 8.691363 9.349258 1.810292 0.000000 2.799297 7.310033 2.890977 7.179419 6.269799 7.024174 6.159213 4.364910 4.700060 5.037606 5.310048 3.059396 6.526622 2.181655 8.779674 1.102753 9.338088 5.144917 5.633390 4.062256 4.873177 4.994449 4.749716 6.163456 2.516447 3.111318 9.277687 9.070787 0.000000 2.729911 8.041828 4.035474 7.519502 5.407371 5.894690 5.231018 4.697063 4.539730 5.741437 4.696488 3.641321 7.090226 2.184855 9.429334 1.103655 9.779052 5.373808 5.540952 3.844753 5.627230 5.980371 3.966138 5.645196 3.108921 2.551539 10.085100 9.666354 1.796891 0.000000 3.446852 8.877991 4.153717 8.444243 7.110632 7.421816 6.817651 5.595143 5.858496 6.524694 6.062101 4.212216 7.960090 2.167398 10.314792 1.105734 10.877640 6.164068 6.895911 5.297699 6.510027 6.466892 5.238058 6.874181 2.552844 2.540625 10.869285 10.498515 1.787464 1.788706 0.000000 7.427683 2.801934 7.170281 2.905441 5.800783 6.882910 6.011420 5.091519 4.879607 4.363832 5.641138 6.571720 3.068333 8.878464 2.182767 9.397830 1.102825 5.108679 3.864484 5.532604 4.448621 5.139834 6.670259 5.342437 9.132433 9.427387 3.111235 2.516664 9.040458 9.293902 10.490414 0.000000 8.087774 2.726356 7.450365 4.043099 6.639963 8.115905 7.088199 5.760746 5.641286 4.675414 6.716963 7.077322 3.639072 9.439872 2.184160 9.742716 1.103541 6.044470 4.659939 6.032225 4.411223 5.307164 7.693979 6.644089 9.640635 10.142764 2.550615 3.108024 9.200254 9.675861 10.813576 1.796304 0.000000 8.965307 3.446128 8.392503 4.172800 7.555780 8.653984 7.798959 6.562904 6.554531 5.579657 7.387330 7.974169 4.214597 10.372465 2.168037 10.887039 1.105796 6.551783 5.573456 7.170045 5.628025 6.130862 8.390251 7.048639 10.514147 10.984061 2.538574 2.552775 10.434004 10.862876 11.961731 1.787592 1.789278 0.000000 0.4716524 0.2533552 0.1783758 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= 196 197 197 197 197 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 47379 LenC2= 8111 LenP2D= 25827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.03D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -895.671114967121 -895.839633116099 -0.168518148978 -896.015552320501 -0.175919204402 -894.803041700092 1.212510620409 -896.043156446895 -1.240114746803 -896.174859932306 -0.131703485412 -896.178135959390 -0.003276027083 -896.179721721813 -0.001585762423 -896.180165166920 -0.000443445108 -896.180191453111 -0.000026286190 -896.180193663232 -0.000002210121 -896.180191291427 0.000002371805 -896.180191456172 -0.000000164745 -896.180191335987 0.000000120185 -896.180191535960 -0.000000199973 -896.180191571500 -0.000000035539 -896.180191575570 -0.000000004070 -896.180191575717 -0.000000000147 -896.180191575750 -0.000000000033 -896.180191576 19 8.933253647027e+02 -4.647085808716e+03 1.583514178134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06989690e+00 1.50459840e+00 -5.18888251e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 8 8 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 0.000401253 -0.006941442 -0.018223015 -0.002479008 0.019177552 0.005276378 -0.003804593 0.034115065 0.062154370 0.006106284 -0.065293817 -0.025375245 0.015873099 -0.006756966 0.096124952 0.040207840 -0.056288580 -0.069727619 -0.045855527 0.050692802 -0.028021826 -0.006508933 0.005320672 -0.002757056 -0.002851425 -0.015090205 0.008489878 0.003816538 0.011413507 0.010199691 -0.007145234 0.018119259 -0.013100750 -0.008108701 -0.031125324 -0.051715104 -0.001497820 0.054150021 0.021477093 0.002041911 0.006375285 -0.009064563 -0.006206185 0.007305043 -0.005328933 0.007228430 -0.001419399 0.010060397 -0.002387530 -0.009781820 0.005986466 0.003400431 -0.000201528 0.009423711 0.005920173 0.007129402 -0.001855354 0.000836623 0.003052269 -0.005337290 0.001075546 -0.001612521 -0.005427950 -0.000358035 -0.009428226 -0.002379004 -0.003162114 -0.011137278 0.004883447 0.005313273 -0.003580109 0.007488101 0.002543564 0.000793046 0.000077870 0.004294292 0.004725231 0.004308936 -0.004126110 -0.006397064 -0.001873072 -0.002844229 -0.001288919 -0.000078781 -0.001786484 0.001190781 0.001029985 0.001094382 -0.003455182 -0.004372001 0.003412821 0.003835676 -0.000946137 0.001489625 -0.001220189 -0.001650039 -0.000740413 0.004534344 0.002388840 -0.005193745 -0.000911387 -0.002136375 0.096124952 0.021032375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -896.209150636304 -896.209183830820 -0.000033194515 -896.209182453199 0.000001377621 -896.209184025888 -0.000001572689 -896.209184201229 -0.000000175342 -896.209184246827 -0.000000045598 -896.209184247929 -0.000000001102 -896.209184247954 -0.000000000025 -896.209184247982 -0.000000000029 -896.209184248 9 8.922016861226e+02 -4.595509983112e+03 1.558577524764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821698 -18.814847 -18.804399 -18.801740 -18.776669 -18.772359 -14.207075 -10.044564 -10.040772 -9.970051 -9.964530 -9.959394 -9.946092 -9.927786 -9.925383 -9.905255 -9.900929 -1.110867 -1.022482 -1.017134 -0.957083 -0.945299 -0.940248 -0.780367 -0.742033 -0.717652 -0.705828 -0.660139 -0.621041 -0.600530 -0.572494 -0.542607 -0.512219 -0.500670 -0.492839 -0.480928 -0.470302 -0.455753 -0.445609 -0.435866 -0.433290 -0.426645 -0.421621 -0.411004 -0.401361 -0.395829 -0.379530 -0.373137 -0.368084 -0.364351 -0.357918 -0.348945 -0.342712 -0.333594 -0.330296 -0.323213 -0.318254 -0.305597 -0.301196 -0.272858 -0.270531 -0.266505 -0.252157 -0.246815 -0.239423 -0.238145 -0.124890 -0.063923 -0.055290 0.030141 0.045862 0.047996 0.070086 0.077508 0.083476 0.088791 0.095734 0.101324 0.111833 0.117618 0.122704 0.132284 0.137966 0.143351 0.148761 0.151499 0.153788 0.157122 0.159822 0.166184 0.173811 0.177677 0.181724 0.186708 0.191033 0.198670 0.207177 0.212887 0.227161 0.235072 0.242213 0.247427 0.248967 0.256796 0.259024 0.266691 0.276771 0.283053 0.288246 0.297662 0.302576 0.313051 0.316207 0.336255 0.337430 0.354996 0.362133 0.375931 0.383908 0.393743 0.403342 0.415927 0.430397 0.439768 0.444687 0.463356 0.482814 0.496139 0.502961 0.507525 0.519621 0.527970 0.545987 0.569009 0.576602 0.604901 0.626196 0.652475 0.657417 0.684827 0.707691 0.719419 0.757806 0.768096 0.780872 0.794321 0.797441 0.801867 0.822947 0.833856 0.848020 0.858080 0.872325 0.876116 0.898718 0.915196 0.921649 0.937560 0.951330 0.962695 0.991110 0.995733 1.019894 1.021798 1.069012 1.070643 1.076411 1.084469 1.088642 1.110544 1.120115 1.136426 1.152921 1.182886 1.208076 1.244508 1.269747 1.304617 1.357666 1.431262 1.448350 1.567710 1.653597 1.673270 1.696559 1.710059 1.751772 22.363760 22.427102 22.473406 22.481370 22.516962 22.600969 22.605169 22.609188 22.638693 22.670139 31.259672 41.447997 41.488864 41.503125 41.526773 41.532296 41.544956 29.115738 29.115655 29.116819 29.116986 29.116899 29.117094 22.048230 15.956572 15.957390 15.959666 15.959646 15.955810 15.956853 15.954925 15.956847 15.956787 15.956854 2.515878 2.483970 2.486779 2.833929 2.813361 2.811097 1.486049 1.682431 1.553742 1.545691 1.661398 1.761079 1.618320 1.572584 2.004546 1.706972 1.647803 1.348300 1.598316 1.831570 1.570006 1.568004 1.830676 1.546135 1.954299 1.890543 1.406905 1.509971 1.552045 1.487777 1.396594 1.365469 1.385848 1.311959 1.405561 1.367592 1.381588 1.382094 1.362410 1.458162 1.857237 1.925352 2.333484 2.463204 2.334452 2.383706 2.367049 2.508092 2.512043 2.781218 2.269375 2.292714 2.284308 2.193382 2.232949 1.667934 1.352758 1.235682 1.183279 1.142401 1.280437 1.401262 1.660361 1.374290 1.475868 1.923356 1.446924 1.396666 1.062753 1.470521 1.306411 1.534862 1.369962 1.546229 1.327398 1.494419 1.377935 1.610151 1.529480 2.234720 1.493771 1.725776 2.109374 1.407723 1.395062 1.503999 1.467266 1.446866 1.651241 1.459450 1.505364 1.689189 1.764616 2.001502 1.750462 2.170739 2.334790 1.675454 1.952154 1.722745 2.231328 2.343718 2.231567 2.139783 2.364408 2.205904 2.352458 2.046812 1.961312 2.073698 2.205395 2.948352 2.463092 2.499096 2.265720 2.046921 2.011854 2.111715 2.479139 2.377140 2.445176 2.614225 2.443985 2.598761 2.436012 2.404861 2.577529 2.605431 2.638769 2.575864 2.657007 2.762673 2.749074 2.667008 2.695793 2.793425 2.785704 2.824688 2.718326 2.898060 2.920966 2.942722 2.845783 3.000535 2.859431 2.759151 2.877075 2.526792 2.550945 2.644241 2.603957 2.608308 2.688363 2.757581 2.756051 2.937125 2.891020 3.048925 2.946076 2.866957 3.249376 2.950712 3.116901 3.067705 4.856043 5.021782 5.071209 5.206993 5.295200 5.376810 57.407000 57.404501 57.405560 57.406222 57.406777 57.380833 57.380546 57.404243 57.385250 57.382493 80.073058 105.850569 105.849492 105.848996 105.840958 105.841121 105.840259 8.922016861226D+02 PT7887S 2018-04-10T14:03:50.000+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 O O O O O O 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 -0.280821 -0.251911 -0.188189 -0.217777 -0.189216 -0.186741 0.143597 -0.145353 -0.470103 -0.579935 -0.425309 0.212350 0.255384 -0.265487 -0.262848 -0.680731 -0.685749 0.248253 0.296335 0.253983 0.258250 0.268125 0.295942 0.262551 0.233140 0.223398 0.222407 0.226764 0.259723 0.226391 0.229830 0.256309 0.231368 0.226070 0.00000 -18.77236 -14.20708 -10.04456 -10.04077 -9.97005 -9.96453 -9.95939 -9.94609 -9.92779 -9.92538 -9.90526 -9.90093 -1.11087 -1.02248 -1.01713 -0.95708 -0.94530 -0.94025 -0.78037 -0.74203 -0.71765 -0.70583 -0.66014 -0.62104 -0.60053 -0.57249 -0.54261 -0.51222 -0.50067 -0.49284 -0.48093 -0.47030 -0.45575 -0.44561 -0.43587 -0.43329 -0.42665 -0.42162 -0.41100 -0.40136 -0.39583 -0.37953 -0.37314 -0.36808 -0.36435 -0.35792 -0.34894 -0.34271 -0.33359 -0.33030 -0.32321 -0.31825 -0.30560 -0.30120 -0.27286 -0.27053 -0.26651 -0.25216 -0.24681 -0.23942 -0.23814 -0.12489 -0.06392 -0.05529 0.03014 0.04586 0.04800 0.07009 0.07751 0.08348 0.08879 0.09573 0.10132 0.11183 0.11762 0.12270 0.13228 0.13797 0.14335 0.14876 0.15150 0.15379 0.15712 0.15982 0.16618 0.17381 0.17768 0.18172 0.18671 0.19103 0.19867 0.20718 0.21289 0.22716 0.23507 0.24221 0.24743 0.24897 0.25680 0.25902 0.26669 0.27677 0.28305 0.28825 0.29766 0.30258 0.31305 0.31621 0.33625 0.33743 0.35500 0.36213 0.37593 0.38391 0.39374 0.40334 0.41593 0.43040 0.43977 0.44469 0.46336 0.48281 0.49614 0.50296 0.50753 0.51962 0.52797 0.54599 0.56901 0.57660 0.60490 0.62620 0.65248 0.65742 0.68483 0.70769 0.71942 0.75781 0.76810 0.78087 0.79432 0.79744 0.80187 0.82295 0.83386 0.84802 0.85808 0.87233 0.87612 0.89872 0.91520 0.92165 0.93756 0.95133 0.96269 0.99111 0.99573 1.01989 1.02180 1.06901 1.07064 1.07641 1.08447 1.08864 1.11054 1.12012 1.13643 1.15292 1.18289 1.20808 1.24451 1.26975 1.30462 1.35767 1.43126 1.44835 1.56771 1.65360 1.67327 1.69656 1.71006 1.75177 22.36376 22.42710 22.47341 22.48137 22.51696 22.60097 22.60517 22.60919 22.63869 22.67014 31.25967 41.44800 41.48886 41.50312 41.52677 41.53230 41.54496 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82170 -18.81485 -18.80440 -18.80174 -18.77667 -18.77236 -14.20708 -10.04456 -10.04077 -9.97005 -9.96453 -9.95939 -9.94609 -9.92779 -9.92538 -9.90526 -9.90093 -1.11087 -1.02248 -1.01713 -0.95708 -0.94530 -0.94025 -0.78037 -0.74203 -0.71765 -0.70583 -0.66014 -0.62104 -0.60053 -0.57249 -0.54261 -0.51222 -0.50067 -0.49284 -0.48093 -0.47030 -0.45575 -0.44561 -0.43587 -0.43329 -0.42665 -0.42162 -0.41100 -0.40136 -0.39583 -0.37953 -0.37314 -0.36808 -0.36435 -0.35792 -0.34894 -0.34271 -0.33359 -0.33030 -0.32321 -0.31825 -0.30560 -0.30120 -0.27286 -0.27053 -0.26651 -0.25216 -0.24681 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13240 0.85928 0.94883 0.90299 0.99507 1.18216 1.23789 0.17261 0.39508 0.45890 1.13242 0.85926 0.95238 0.89850 0.99594 1.22272 1.19366 0.17106 0.43743 0.39459 1.13253 0.85915 0.97622 0.85643 1.28528 1.06604 1.02590 0.44084 0.22778 0.36462 1.13253 0.85916 0.97445 0.85951 1.28385 1.04529 1.04859 0.44732 0.33946 0.26562 1.13277 0.85883 0.99221 0.93042 1.09533 1.27935 0.91118 0.38092 0.41603 0.20512 1.13277 0.85883 0.99211 0.92968 1.00555 1.18787 1.09127 0.32887 0.36425 0.30865 1.15975 0.83054 0.90918 0.59551 0.95021 0.99867 0.93760 0.25366 0.18199 0.05662 1.17428 0.81403 0.72035 0.61792 0.85696 0.85251 0.92890 0.04160 0.00246 0.11978 1.17426 0.81420 0.72485 0.64394 0.92392 0.85748 0.89093 0.15481 0.09607 0.13332 1.17421 0.81413 0.72181 0.69113 0.83989 0.93467 0.92184 0.08934 0.21061 0.18844 1.17435 0.81409 0.74511 0.63545 0.94829 0.75798 0.92359 0.19419 0.05581 0.14257 1.17467 0.81384 0.80565 0.27028 0.82022 0.88121 0.72174 0.05452 0.08181 0.16333 1.17467 0.81397 0.80661 0.25026 0.85018 0.77417 0.80217 0.04769 0.13452 0.09133 1.17446 0.81418 0.75183 0.60702 0.78434 0.85102 0.93443 0.08711 0.13603 0.11690 1.17445 0.81419 0.75154 0.60801 0.72467 0.87982 0.96717 0.09236 0.08785 0.16270 1.17422 0.81440 0.72775 0.67625 0.91859 0.93249 0.86895 0.19996 0.21981 0.12933 1.17423 0.81441 0.72795 0.67479 0.93073 0.86133 0.92722 0.22316 0.11561 0.21183 0.50310 0.23503 0.51118 0.24580 0.51001 0.24866 0.50608 0.23357 0.50018 0.20410 0.50367 0.18919 0.50687 0.22478 0.51002 0.25073 0.51569 0.25814 0.51565 0.25740 0.51042 0.25424 0.50838 0.24173 0.50835 0.26249 0.50639 0.27097 0.50851 0.24381 0.50837 0.26157 0.50665 0.27281 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 O O O O O O 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 -0.285208 -0.257948 -0.234806 -0.255776 -0.202137 -0.199846 0.126274 -0.128790 -0.413780 -0.586084 -0.391439 0.212729 0.254442 -0.257305 -0.262765 -0.661752 -0.661266 0.261872 0.243025 0.241330 0.260346 0.295723 0.307141 0.268348 0.239250 0.226175 0.226946 0.235333 0.249896 0.229158 0.222638 0.247681 0.230054 0.220542 0.00000 -4.63038527e-01 1.30750990e+00 1.70463535e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1769 3.3234 0.4333 3.5521 -79.2054 -120.2485 -104.1391 17.6117 -2.7888 -5.0432 21.9923 -19.0508 -2.9414 17.6117 -2.7888 -5.0432 -10.3458 -53.2847 67.6478 -0.9030 16.2976 34.3800 23.4007 -15.8014 19.8730 -6.8526 -3985.0626 -2709.0347 -492.9953 -36.6998 154.2989 -75.4798 -140.9859 198.9612 -97.3346 -1162.0386 -920.6846 -510.1633 -88.5857 93.1154 -52.7439 0 -896.2091842 6.359E-9 1.775E-5 16.3507017,-14.1638106,-2.1868911,13.0938698,-2.0733897,-3.7495232 C01 [X(C10H17N1O6)] -0.4630385 1.3075099 0.1704635 @ -0.000054503 -0.000013439 -0.000002117 -0.000004252 -0.000010944 -0.000006397 -0.000019117 0.000019937 -0.000008957 0.000000807 0.000010450 0.000001903 0.000011267 0.000018025 -0.000043110 0.000016716 -0.000019040 -0.000033858 -0.000025945 -0.000020827 0.000080049 0.000002963 -0.000027536 0.000038108 -0.000024448 0.000016453 0.000002033 0.000027347 0.000005455 -0.000018198 -0.000012907 0.000047410 -0.000036628 0.000059509 -0.000043363 -0.000003391 -0.000002846 -0.000014109 0.000007645 0.000010018 0.000018278 0.000006841 -0.000006328 0.000014694 -0.000006197 0.000015634 -0.000008153 0.000007750 0.000002125 0.000004471 0.000002289 0.000003367 0.000016613 -0.000012022 0.000004885 -0.000002847 -0.000004186 0.000008105 -0.000000770 -0.000006043 -0.000006084 0.000003160 0.000004537 -0.000004149 0.000001655 0.000006961 0.000011947 0.000000610 0.000012993 0.000001486 -0.000004528 0.000007290 -0.000001891 -0.000002074 0.000000244 -0.000002359 -0.000007643 0.000005255 -0.000006350 -0.000000790 -0.000001593 -0.000000703 -0.000000606 0.000004865 -0.000000674 -0.000001895 -0.000000293 -0.000001448 0.000000821 -0.000003618 -0.000005373 0.000001143 0.000006138 0.000001053 -0.000002689 -0.000002452 -0.000000008 0.000002073 -0.000003468 0.000002159 0.000000005 -0.000002375 230.11009999999987 AuxInfo=1/0/N:17,16,15,14,9,11,10,8,13,12,7,4,3,5,6,2,1/E:(14,15)/CRV:9.3,10.3,12.1,13.1,14.1,15.1/rA:34OOO1O1O1O1NCCCCC3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s7s9;s1s3s8;s2s4s10;s1;s2;s14;s15;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000291974 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H17NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.11009999999987 0 1 AuxInfo=1/0/N:17,16,15,14,9,11,10,8,13,12,7,4,3,5,6,2,1/E:(14,15)/CRV:9.3,10.3,12.1,13.1,14.1,15.1/rA:34OOO1O1O1O1NCCCCC3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s7s9;s1s3s8;s2s4s10;s1;s2;s14;s15;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2126.inp" -scrdir="/scratch/" chk=000291974-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 000291974 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000154 0.000043 0.107172 0.029648 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.231987e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1248.5215680757 204 476 204 66 66 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 34 34 34 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 0 230.11009999999987 AuxInfo=1/0/N:17,16,15,14,9,11,10,8,13,12,7,4,3,5,6,2,1/E:(14,15)/CRV:9.3,10.3,12.1,13.1,14.1,15.1/rA:34OOO1O1O1O1NCCCCC3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s7s9;s1s3s8;s2s4s10;s1;s2;s14;s15;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.105486 0.000000 2.327234 5.077856 0.000000 5.167771 2.333887 4.893799 0.000000 4.792415 6.353044 6.236724 5.357010 0.000000 4.944796 7.520558 6.861686 5.882102 2.279694 0.000000 4.210323 6.440992 5.909303 5.037413 1.286744 1.286472 0.000000 2.422932 3.744782 2.480441 2.860977 4.311497 4.954448 3.935030 0.000000 2.844999 4.312857 3.698378 3.342835 2.759388 3.717334 2.548051 1.558979 0.000000 3.748305 2.393258 2.830561 2.473269 5.168733 6.178655 5.063924 1.543951 2.564878 0.000000 2.992005 5.523598 4.572347 4.005269 2.428095 2.395928 1.529116 2.563083 1.531115 3.871011 0.000000 1.396227 4.897986 1.252882 4.278279 5.101101 5.614037 4.683917 1.532502 2.590215 2.513464 3.327256 0.000000 4.939878 1.389804 4.241731 1.255855 5.456702 6.364922 5.339306 2.530866 3.196087 1.520415 4.278075 3.831876 0.000000 1.501499 7.361585 2.765622 6.573947 5.988477 6.036825 5.435546 3.820084 4.294069 4.971009 4.372957 2.467512 6.272361 0.000000 7.396667 1.499998 6.492710 2.780252 7.132513 8.188323 7.215983 4.984415 5.407187 3.793948 6.429850 6.251307 2.462697 8.710513 0.000000 2.492677 7.859653 3.349450 7.409894 6.114310 6.546488 5.845818 4.550404 4.763633 5.505893 5.048980 3.238173 6.925687 1.530126 9.284744 0.000000 7.934321 2.492230 7.359072 3.363935 6.677821 7.876662 6.937710 5.539050 5.532140 4.535011 6.465360 6.934225 3.240027 9.329747 1.530542 9.802658 0.000000 2.794584 3.961815 3.034737 2.478941 4.721089 4.907233 4.090536 1.111266 2.176938 2.149885 2.612294 2.133691 2.603331 4.169587 4.989669 5.180628 5.621560 0.000000 3.927125 3.719512 4.469036 2.868339 2.710911 3.962790 2.775881 2.175163 1.104001 2.595630 2.154882 3.485598 2.756842 5.378206 4.649081 5.793166 4.567502 2.659491 0.000000 2.835935 4.846925 3.705984 4.295193 2.646248 4.014030 2.785847 2.202405 1.103647 3.022271 2.174894 2.720015 3.919567 4.087806 6.046818 4.200543 6.110480 3.075369 1.774256 0.000000 4.115562 2.539072 3.166174 3.247686 5.040346 6.418544 5.201919 2.205497 2.735936 1.104779 4.230222 2.951291 2.153898 5.253599 3.998629 5.482768 4.536977 3.077754 2.648599 2.824703 0.000000 3.966945 2.736854 2.420816 3.094615 6.192539 7.090035 6.018620 2.185846 3.507572 1.106417 4.720430 2.588839 2.146654 4.962675 4.128453 5.544422 5.144010 2.609341 3.681454 3.884820 1.763177 0.000000 2.328466 6.274843 4.326541 4.779151 3.087245 2.653750 2.114358 2.851669 2.195347 4.341214 1.101879 3.093553 4.989289 3.534334 7.282903 4.302624 7.448186 2.882566 3.089814 2.552259 4.734160 5.018276 0.000000 3.609963 5.436244 5.013507 3.548393 3.131520 2.592268 2.108430 2.844469 2.199022 4.054336 1.104150 3.805963 4.130923 5.002556 6.153535 5.889820 6.219510 2.460777 2.516290 3.106841 4.622284 4.865852 1.790986 0.000000 2.123874 7.353056 2.437699 6.670738 6.872312 6.922336 6.296838 4.055216 4.870857 5.011748 5.085145 2.583116 6.320517 1.103698 8.705530 2.190998 9.489851 4.307759 5.904308 4.776915 5.387196 4.762367 4.324647 5.576973 0.000000 2.058099 8.123011 3.750238 7.071703 6.134489 5.797416 5.425291 4.448233 4.757985 5.758793 4.473681 3.283405 6.940684 1.101580 9.401988 2.198451 9.968796 4.609151 5.859696 4.637525 6.121785 5.823390 3.471784 5.026773 1.810301 0.000000 8.123315 2.056298 6.955489 3.764371 8.094352 9.238142 8.228419 5.757323 6.295808 4.414295 7.409733 6.890510 3.275882 9.356541 1.101422 9.873241 2.197536 5.823134 5.584317 6.850113 4.516343 4.540481 8.220102 7.180947 9.265871 10.115892 0.000000 7.416170 2.125591 6.612514 2.458652 7.367466 8.124070 7.267468 5.037650 5.569241 4.037522 6.396947 6.322630 2.582253 8.741218 1.104076 9.482861 2.190612 4.797794 4.886283 6.360018 4.507905 4.306758 7.217609 5.946601 8.691363 9.349258 1.810292 0.000000 2.799296 7.310034 2.890977 7.179419 6.269799 7.024173 6.159213 4.364910 4.700060 5.037606 5.310048 3.059396 6.526622 2.181655 8.779674 1.102752 9.338088 5.144917 5.633390 4.062256 4.873176 4.994448 4.749715 6.163455 2.516446 3.111318 9.277687 9.070787 0.000000 2.729912 8.041829 4.035474 7.519502 5.407372 5.894690 5.231019 4.697064 4.539731 5.741438 4.696488 3.641321 7.090227 2.184856 9.429335 1.103656 9.779053 5.373808 5.540953 3.844753 5.627230 5.980371 3.966138 5.645197 3.108921 2.551540 10.085101 9.666354 1.796891 0.000000 3.446852 8.877991 4.153716 8.444242 7.110632 7.421815 6.817651 5.595143 5.858496 6.524694 6.062101 4.212216 7.960090 2.167397 10.314792 1.105734 10.877640 6.164067 6.895911 5.297699 6.510027 6.466891 5.238057 6.874181 2.552844 2.540625 10.869284 10.498515 1.787464 1.788705 0.000000 7.427683 2.801934 7.170281 2.905442 5.800783 6.882910 6.011420 5.091519 4.879607 4.363832 5.641138 6.571720 3.068333 8.878464 2.182767 9.397830 1.102824 5.108679 3.864484 5.532604 4.448622 5.139834 6.670259 5.342437 9.132433 9.427387 3.111235 2.516664 9.040458 9.293903 10.490414 0.000000 8.087773 2.726355 7.450365 4.043098 6.639962 8.115904 7.088199 5.760746 5.641285 4.675414 6.716963 7.077322 3.639072 9.439871 2.184160 9.742716 1.103540 6.044470 4.659938 6.032225 4.411223 5.307163 7.693979 6.644088 9.640634 10.142764 2.550615 3.108024 9.200254 9.675861 10.813575 1.796304 0.000000 8.965307 3.446128 8.392504 4.172801 7.555780 8.653984 7.798959 6.562904 6.554531 5.579656 7.387330 7.974169 4.214596 10.372465 2.168037 10.887039 1.105796 6.551783 5.573455 7.170045 5.628025 6.130862 8.390251 7.048639 10.514146 10.984060 2.538574 2.552775 10.434003 10.862876 11.961730 1.787591 1.789278 0.000000 C10H17NO6 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 0 230.11009999999987 AuxInfo=1/0/N:17,16,15,14,9,11,10,8,13,12,7,4,3,5,6,2,1/E:(14,15)/CRV:9.3,10.3,12.1,13.1,14.1,15.1/rA:34OOO1O1O1O1NCCCCC3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s7s9;s1s3s8;s2s4s10;s1;s2;s14;s15;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4716523 0.2533552 0.1783758 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= 47379 LenC2= 8111 LenP2D= 25827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.03D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 199 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -895.667732164197 -895.728477988200 -0.060745824003 -889.868568820900 5.859909167300 -895.792924968162 -5.924356147262 -896.035934734927 -0.243009766765 -895.936850877533 0.099083857393 -896.058156928522 -0.121306050989 -896.167163061112 -0.109006132591 -896.179784359553 -0.012621298440 -896.205750888035 -0.025966528482 -896.209060529807 -0.003309641773 -896.209143091436 -0.000082561629 -896.209165856928 -0.000022765492 -896.209168658303 -0.000002801375 -896.209149212142 0.000019446161 -896.209145556507 0.000003655635 -896.209149816153 -0.000004259646 -896.209149800677 0.000000015476 -896.209149940755 -0.000000140078 -896.209150046464 -0.000000105709 -896.209150050091 -0.000000003628 -896.209150050193 -0.000000000101 -896.209150050211 -0.000000000019 -896.209150050235 -0.000000000024 -896.209150050 24 8.922018173037e+02 -4.595510168143e+03 1.558577632713e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942017. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.11D-15 1.00D-09 XBig12= 1.73D+02 6.84D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.11D-15 1.00D-09 XBig12= 1.09D+02 3.94D+00. 102 vectors produced by pass 2 Test12= 9.11D-15 1.00D-09 XBig12= 2.23D-01 6.62D-02. 102 vectors produced by pass 3 Test12= 9.11D-15 1.00D-09 XBig12= 1.04D-04 7.29D-04. 63 vectors produced by pass 4 Test12= 9.11D-15 1.00D-09 XBig12= 8.04D-09 7.47D-06. 6 vectors produced by pass 5 Test12= 9.11D-15 1.00D-09 XBig12= 6.80D-13 9.21D-08. 1 vectors produced by pass 6 Test12= 9.11D-15 1.00D-09 XBig12= 2.29D-16 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 478 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.948 -0.441 134.666 7.924 -6.868 112.529 226.267 -21.235 238.107 39.781 -45.329 250.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2024.800S 2018-04-10T14:12:23.000+02:00 -18.82170 -18.81484 -18.80440 -18.80174 -18.77667 -18.77235 -14.20708 -10.04457 -10.04076 -9.97005 -9.96453 -9.95939 -9.94609 -9.92778 -9.92538 -9.90525 -9.90092 -1.11087 -1.02248 -1.01713 -0.95708 -0.94530 -0.94024 -0.78037 -0.74203 -0.71765 -0.70583 -0.66014 -0.62104 -0.60053 -0.57249 -0.54261 -0.51222 -0.50067 -0.49284 -0.48093 -0.47030 -0.45575 -0.44561 -0.43586 -0.43329 -0.42664 -0.42162 -0.41100 -0.40136 -0.39583 -0.37953 -0.37313 -0.36808 -0.36435 -0.35792 -0.34894 -0.34271 -0.33359 -0.33030 -0.32321 -0.31825 -0.30560 -0.30119 -0.27286 -0.27053 -0.26650 -0.25216 -0.24681 -0.23942 -0.23814 -0.12489 -0.06392 -0.05528 0.03014 0.04587 0.04800 0.07008 0.07751 0.08349 0.08880 0.09574 0.10133 0.11183 0.11762 0.12271 0.13228 0.13797 0.14335 0.14877 0.15153 0.15380 0.15712 0.15982 0.16618 0.17382 0.17768 0.18173 0.18671 0.19104 0.19867 0.20719 0.21289 0.22716 0.23507 0.24222 0.24744 0.24897 0.25682 0.25902 0.26670 0.27678 0.28307 0.28826 0.29768 0.30256 0.31302 0.31620 0.33626 0.33740 0.35498 0.36213 0.37590 0.38391 0.39377 0.40334 0.41593 0.43039 0.43976 0.44470 0.46333 0.48282 0.49614 0.50297 0.50752 0.51962 0.52797 0.54600 0.56901 0.57660 0.60491 0.62621 0.65247 0.65742 0.68483 0.70772 0.71943 0.75780 0.76809 0.78088 0.79431 0.79745 0.80187 0.82296 0.83384 0.84803 0.85808 0.87233 0.87613 0.89873 0.91521 0.92167 0.93756 0.95133 0.96271 0.99112 0.99573 1.01990 1.02181 1.06902 1.07064 1.07642 1.08447 1.08865 1.11054 1.12012 1.13643 1.15292 1.18286 1.20807 1.24449 1.26975 1.30463 1.35767 1.43127 1.44835 1.56770 1.65359 1.67327 1.69656 1.71007 1.75178 22.36376 22.42710 22.47341 22.48137 22.51696 22.60097 22.60517 22.60919 22.63870 22.67014 31.25967 41.44800 41.48886 41.50313 41.52677 41.53230 41.54496 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 O O O O O O 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 -0.285248 -0.258038 -0.234792 -0.255827 -0.202138 -0.199833 0.126255 -0.128747 -0.413882 -0.586146 -0.391340 0.212743 0.254636 -0.257343 -0.262757 -0.661639 -0.661241 0.261841 0.243062 0.241330 0.260349 0.295725 0.307135 0.268320 0.239243 0.226203 0.226948 0.235328 0.249873 0.229111 0.222624 0.247672 0.230046 0.220528 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 O O O N C C C C C C C C C C -0.285248 -0.258038 -0.234792 -0.255827 -0.202138 -0.199833 0.126255 0.133094 0.070510 -0.030072 0.184114 0.212743 0.254636 0.208103 0.199518 0.039969 0.037005 0.00000 2.23927987e-01 -1.37859326e+00 -4.65091923e-02 1.62947606e+02 -4.41201197e-01 1.34666361e+02 7.92360185e+00 -6.86804197e+00 1.12529338e+02 -8.3205 -5.6158 -2.7145 -0.0011 -0.0007 -0.0001 13.3788 15.9970 22.2347 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3540 15.9348 22.1645 31.2893 36.4203 57.0739 68.0682 73.1834 91.9577 108.1478 116.1942 139.4738 180.2212 210.0435 220.5218 241.3815 261.3746 280.1158 310.6518 334.9072 343.5221 402.3665 437.5588 493.8089 524.5112 543.3287 568.2327 600.9648 646.2149 658.2524 704.0294 753.8049 775.9831 807.0108 815.8052 818.1931 844.6368 876.7575 888.5933 912.3989 1003.5463 1011.0348 1037.5992 1046.4321 1083.0485 1095.6314 1096.4101 1125.3193 1140.6767 1147.5941 1156.2371 1157.7873 1181.6373 1198.0463 1231.5303 1251.1664 1274.5420 1277.9213 1278.4445 1294.1746 1316.8417 1343.9242 1351.5637 1356.1684 1363.9341 1392.7326 1393.0354 1417.5620 1442.4841 1454.4800 1457.6677 1457.9554 1462.7724 1463.2294 1464.1640 1483.6375 1484.7346 1626.0863 1630.3733 2969.4067 2994.6527 2994.6984 3011.1001 3021.8897 3032.0262 3034.0677 3034.3727 3067.3210 3079.3787 3089.7171 3089.8728 3095.1930 3095.7413 3110.7703 3121.5028 3121.9531 5.0771 10.3571 4.9394 3.8373 5.7276 3.6613 3.3299 3.5678 3.3369 3.9647 2.6511 3.6111 1.9219 1.4338 1.7722 3.5666 3.5991 2.3699 3.0943 4.2609 3.6662 3.4324 3.5673 3.9095 4.8081 3.5450 3.5006 4.0066 5.0070 5.6379 2.7637 1.8656 1.8987 1.6903 2.0390 1.6242 7.6063 2.8283 2.3597 3.1057 2.5341 2.7866 2.1292 3.1124 3.2696 2.1729 2.1649 3.3566 2.3042 2.4065 1.6795 1.8083 1.2985 1.4311 3.6741 1.4865 1.3494 1.1268 1.1211 1.4327 1.2904 1.5279 1.4224 1.3495 1.6390 1.2334 1.2314 2.9840 1.0876 1.2193 1.0989 1.0960 1.1090 1.0444 1.0454 1.0514 1.0517 9.9366 8.6517 1.0808 1.0361 1.0361 1.0614 1.0608 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