Gaussian 09 GINC-KIMIK2076 CBGUSER 000207664 EM64L-G09RevD.01 13-Nov-2017 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 238.1799999999999 0 1 AuxInfo=1/0/N:11,12,18,19,7,8,6,5,15,16,13,14,17,9,10,4,3,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:44O1NNNCCCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s1s3s6;s3;s7;s8;s10;s10;s13;s14;s4s15s16;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s11;s11;s12;s12;s12;s15;s16;s18;s18;s18;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17399.inp" -scrdir="/scratch/" chk=000207664.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207664 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 18 19 19 19 9 5 7 8 9 10 28 17 43 44 6 20 21 9 22 23 11 24 25 12 26 27 13 14 29 30 31 32 33 34 15 18 16 19 17 35 17 36 37 38 39 40 41 42 1.2193 1.4972 1.5018 1.5007 1.4008 1.4427 1.016 1.4139 1.0092 1.009 1.5403 1.1138 1.1114 1.5166 1.1085 1.1103 1.5296 1.1116 1.1128 1.5294 1.1115 1.1137 1.4158 1.4151 1.0985 1.096 1.0943 1.0982 1.0965 1.0944 1.3985 1.4911 1.3963 1.4957 1.408 1.0859 1.4099 1.0853 1.0955 1.0979 1.1095 1.1003 1.0984 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 7 9 9 10 17 17 43 2 2 2 6 6 20 5 5 5 9 9 22 2 2 2 11 11 24 2 2 2 12 12 26 1 1 3 3 3 13 7 7 7 29 29 30 8 8 8 32 32 33 10 10 15 10 10 16 13 13 17 14 14 17 4 4 15 13 13 13 37 37 38 14 14 14 40 40 41 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 8 10 28 28 43 44 44 6 20 21 20 21 21 9 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 3 6 6 13 14 14 29 30 31 30 31 31 32 33 34 33 34 34 15 18 18 16 19 19 17 35 35 17 36 36 15 16 16 37 38 39 38 39 39 40 41 42 41 42 42 111.0607 111.7951 111.4067 123.5854 120.9109 114.9653 116.6468 116.6973 112.4295 108.029 110.4408 113.8474 108.893 109.9784 105.5656 110.378 110.1404 108.8315 110.6277 111.486 105.2495 109.968 112.7608 108.3771 110.1459 109.017 106.4385 110.0932 112.7399 108.0225 110.1851 109.0432 106.6169 122.2989 123.9131 113.764 120.6416 118.9678 120.3845 110.8383 111.9641 111.0933 106.7723 108.0522 107.9247 110.8427 111.979 111.0362 106.939 108.0025 107.8492 119.3569 121.0886 119.5501 119.7683 120.7401 119.4906 120.2321 119.608 120.1579 119.8936 119.9532 120.1522 119.8332 119.7263 120.3496 113.2062 111.9352 109.5727 107.6732 107.4057 106.747 111.3601 111.3563 112.4174 107.8059 106.7218 106.9005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 10 10 28 28 9 9 28 28 43 43 44 44 2 2 2 20 20 20 21 21 21 5 5 22 22 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 14 14 3 3 13 13 10 10 18 18 10 10 10 15 15 15 10 10 19 19 10 10 10 16 16 16 13 13 35 35 14 14 36 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 17 17 17 17 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 19 19 19 19 19 19 17 17 17 17 17 17 17 17 6 20 21 6 20 21 11 24 25 11 24 25 12 26 27 12 26 27 1 6 1 6 13 14 13 14 15 16 15 16 9 22 23 9 22 23 9 22 23 1 3 1 3 1 3 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 15 18 15 18 16 19 16 19 17 35 17 35 37 38 39 37 38 39 17 36 17 36 40 41 42 40 41 42 4 16 4 16 4 15 4 15 -88.2834 152.7231 34.1775 146.6026 27.6091 -90.9365 159.5268 -77.118 40.4471 -75.1413 48.2138 165.779 -72.5156 50.9686 168.5131 162.5623 -73.9535 43.591 5.7798 -175.9378 176.9352 -4.7824 -65.0277 115.8644 123.3393 -55.7686 22.9296 -160.524 159.8301 -23.6235 -176.8353 60.7173 -54.1851 -56.8633 -179.3106 65.7869 58.3635 -64.0839 -178.9863 -5.7255 176.024 116.4355 -61.815 -126.8078 54.9417 -50.6401 68.4666 -170.7862 -175.5124 -56.4057 64.3415 68.0471 -172.8463 -52.099 -51.5969 67.7336 -171.6453 -176.558 -57.2275 63.3936 66.7484 -173.9211 -53.3 -178.2377 2.5278 0.8575 -178.377 177.7246 -1.9039 -1.3857 178.9858 0.2443 179.7389 179.4908 -1.0147 -172.2141 -50.2934 67.9272 8.5528 130.4735 -111.3059 0.8033 -178.8287 -179.5636 0.8044 -49.8419 70.5213 -169.547 130.5285 -109.1082 10.8234 175.7 -0.8246 -3.7918 179.6837 -176.2343 0.294 3.397 179.9253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 264 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 11395 LenP2D= 35548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.89D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00176 0.00262 0.00313 0.00378 0.00445 0.00486 0.00624 0.00728 0.00883 0.01252 0.01478 0.01508 0.01522 0.01612 0.01723 0.01824 0.01860 0.01988 0.02010 0.02031 0.02055 0.02076 0.02911 0.03657 0.04166 0.04368 0.04443 0.04630 0.05399 0.05431 0.05438 0.05488 0.05507 0.05530 0.05629 0.05665 0.07157 0.07204 0.07237 0.07432 0.08989 0.09146 0.09394 0.09479 0.12774 0.12875 0.12973 0.12999 0.14983 0.15811 0.15956 0.15981 0.15990 0.15999 0.16000 0.16002 0.16011 0.16017 0.16024 0.16042 0.16047 0.16065 0.16076 0.16140 0.16256 0.18990 0.19761 0.21572 0.21985 0.22498 0.23350 0.23489 0.23569 0.24089 0.24719 0.24932 0.25010 0.25052 0.25179 0.25550 0.28622 0.29574 0.29660 0.30754 0.31804 0.32254 0.32299 0.32392 0.32427 0.32519 0.32529 0.32609 0.32746 0.32951 0.32999 0.33279 0.33353 0.33486 0.33669 0.33840 0.33855 0.33887 0.33909 0.34094 0.34180 0.34236 0.34351 0.34393 0.34977 0.35328 0.35609 0.36805 0.39359 0.40896 0.42262 0.42969 0.44322 0.44577 0.44864 0.45058 0.46124 0.46504 0.49754 0.52355 0.85847 RFO step: Lambda=-2.26840000D-08. 1 2 0.00096821 0.00000040 0.00000022 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.39738 2.80899 2.81386 2.81170 2.63533 2.72601 1.93373 2.64091 1.91864 1.91853 2.92747 2.08835 2.10539 2.89656 2.09252 2.09010 2.91185 2.11582 2.09015 2.91191 2.11617 2.08856 2.69283 2.69433 2.08624 2.08834 2.09046 2.08624 2.08898 2.09058 2.66785 2.86219 2.66375 2.87116 2.68594 2.07375 2.68825 2.07377 2.08516 2.09034 2.08881 2.08956 2.09559 2.08429 1.95773 1.97247 1.97067 2.20497 2.02804 2.04353 2.10739 2.10974 2.06512 1.94818 1.89684 1.96354 1.89721 1.89342 1.86169 1.94569 1.90017 1.90617 1.87888 1.96586 1.86411 1.97347 1.94219 1.88084 1.91784 1.89379 1.85056 1.96919 1.94601 1.87996 1.91641 1.89141 1.85618 2.15174 2.12872 2.00270 2.11424 2.06468 2.10382 1.92156 1.95447 1.92765 1.88261 1.89870 1.87713 1.91965 1.95296 1.92903 1.88441 1.89912 1.87707 2.07287 2.11901 2.09129 2.08490 2.10348 2.09478 2.12302 2.07559 2.08455 2.11178 2.08325 2.08804 2.10670 2.10669 2.06978 1.94018 1.94162 1.92337 1.89183 1.90245 1.86221 1.94065 1.95732 1.93677 1.86852 1.88744 1.86955 -1.45067 2.74028 0.68271 2.58040 0.48817 -1.56940 2.70009 -1.41474 0.60714 -1.33005 0.83831 2.86019 -1.32185 0.84433 2.87456 2.71589 -1.40111 0.62912 0.02702 -3.12334 3.04065 -0.10972 -1.05894 2.11444 2.21163 -0.89818 0.03274 -3.11549 3.12696 -0.02128 3.02021 0.95002 -1.07940 -1.17096 3.04204 1.01262 0.84704 -1.22315 3.03061 -0.85902 2.29122 1.22385 -1.90910 -3.00893 0.14130 -1.01222 1.08217 -3.10941 3.08937 -1.09943 0.99218 1.07329 -3.11550 -1.02390 -1.01691 1.07747 -3.11426 3.08391 -1.10490 0.98656 1.06324 -3.12557 -1.03411 -3.12675 0.00753 -0.01765 3.11664 3.11496 -0.03438 0.00495 3.13879 0.01326 -3.13656 -3.12114 0.01222 -2.90852 -0.79837 1.26345 0.22569 2.33584 -1.88553 0.01264 3.13757 -3.12124 0.00369 -0.90649 1.18498 -3.00809 2.22731 -1.96441 0.12571 3.13887 0.00378 0.00555 -3.12954 3.13115 -0.01694 0.00627 3.14136 0.00001 0.00002 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00018 0.00018 0.00015 0.00014 0.00041 0.00039 0.00038 0.00042 0.00040 0.00039 -0.00088 -0.00099 -0.00085 -0.00095 -0.00078 -0.00088 0.00022 0.00025 0.00026 0.00022 0.00025 0.00026 0.00014 0.00017 0.00018 0.00038 0.00037 0.00041 0.00027 0.00025 0.00029 0.00026 0.00024 0.00029 -0.00002 -0.00015 -0.00007 -0.00020 0.00000 0.00012 0.00005 0.00017 0.00004 0.00004 0.00017 0.00017 0.00007 0.00004 0.00002 -0.00006 -0.00009 -0.00011 0.00001 0.00003 -0.00011 -0.00009 0.00049 0.00056 0.00052 0.00061 0.00068 0.00064 0.00005 0.00001 0.00006 0.00001 -0.00008 -0.00003 -0.00010 -0.00006 0.00000 0.00005 0.00003 0.00012 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00004 -0.00004 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00009 0.00011 0.00004 0.00003 0.00000 -0.00006 0.00001 0.00001 -0.00001 -0.00008 0.00017 -0.00009 0.00008 -0.00008 0.00001 -0.00007 0.00002 -0.00006 0.00001 0.00008 0.00003 -0.00007 -0.00001 -0.00003 0.00003 0.00005 0.00004 -0.00003 0.00007 -0.00004 0.00007 -0.00008 0.00000 0.00000 -0.00011 0.00011 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00006 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00001 0.00000 0.00002 0.00001 0.00005 -0.00004 0.00001 0.00005 -0.00004 -0.00002 0.00055 0.00039 0.00032 0.00047 0.00032 0.00024 0.00043 0.00041 0.00044 0.00054 0.00052 0.00055 -0.00056 -0.00043 -0.00041 -0.00057 -0.00044 -0.00042 0.00017 0.00026 -0.00009 0.00000 0.00013 0.00021 0.00039 0.00046 -0.00015 -0.00010 0.00019 0.00025 0.00014 0.00016 0.00014 0.00035 0.00037 0.00036 0.00037 0.00039 0.00037 -0.00138 -0.00147 -0.00140 -0.00149 -0.00131 -0.00140 0.00012 0.00013 0.00015 0.00017 0.00018 0.00019 0.00007 0.00008 0.00010 0.00036 0.00034 0.00038 0.00024 0.00021 0.00025 0.00024 0.00021 0.00025 0.00004 -0.00009 -0.00004 -0.00017 -0.00005 0.00008 0.00003 0.00015 0.00003 0.00004 0.00015 0.00016 -0.00018 -0.00021 -0.00022 -0.00031 -0.00034 -0.00035 0.00000 0.00001 -0.00013 -0.00011 0.00086 0.00093 0.00088 0.00099 0.00105 0.00100 0.00006 0.00000 0.00005 -0.00001 -0.00007 -0.00001 -0.00009 -0.00003 2.39738 2.80904 2.81389 2.81182 2.63532 2.72598 1.93372 2.64092 1.91862 1.91851 2.92747 2.08837 2.10536 2.89653 2.09248 2.09011 2.91185 2.11580 2.09018 2.91191 2.11615 2.08856 2.69285 2.69432 2.08622 2.08832 2.09044 2.08623 2.08896 2.09057 2.66784 2.86218 2.66373 2.87114 2.68591 2.07373 2.68824 2.07376 2.08513 2.09033 2.08881 2.08954 2.09558 2.08429 1.95764 1.97258 1.97071 2.20500 2.02804 2.04348 2.10740 2.10975 2.06511 1.94810 1.89701 1.96345 1.89729 1.89334 1.86171 1.94562 1.90018 1.90611 1.87890 1.96594 1.86414 1.97340 1.94217 1.88081 1.91787 1.89384 1.85060 1.96917 1.94608 1.87992 1.91648 1.89133 1.85618 2.15173 2.12861 2.00281 2.11425 2.06469 2.10380 1.92154 1.95449 1.92767 1.88262 1.89869 1.87713 1.91959 1.95300 1.92906 1.88440 1.89912 1.87707 2.07288 2.11902 2.09126 2.08491 2.10349 2.09477 2.12301 2.07558 2.08457 2.11178 2.08325 2.08803 2.10671 2.10667 2.06978 1.94019 1.94158 1.92339 1.89182 1.90247 1.86222 1.94070 1.95727 1.93678 1.86856 1.88740 1.86953 -1.45012 2.74067 0.68303 2.58088 0.48849 -1.56916 2.70052 -1.41433 0.60758 -1.32950 0.83883 2.86074 -1.32241 0.84390 2.87414 2.71533 -1.40155 0.62870 0.02719 -3.12308 3.04056 -0.10971 -1.05881 2.11464 2.21202 -0.89772 0.03258 -3.11559 3.12714 -0.02103 3.02035 0.95018 -1.07925 -1.17060 3.04241 1.01298 0.84741 -1.22276 3.03099 -0.86040 2.28975 1.22246 -1.91059 -3.01024 0.13991 -1.01210 1.08230 -3.10926 3.08953 -1.09925 0.99237 1.07336 -3.11542 -1.02380 -1.01655 1.07780 -3.11389 3.08414 -1.10469 0.98681 1.06348 -3.12536 -1.03386 -3.12672 0.00744 -0.01769 3.11647 3.11491 -0.03431 0.00498 3.13895 0.01329 -3.13652 -3.12099 0.01238 -2.90870 -0.79859 1.26323 0.22538 2.33549 -1.88588 0.01264 3.13759 -3.12137 0.00358 -0.90563 1.18591 -3.00722 2.22829 -1.96335 0.12671 3.13893 0.00378 0.00560 -3.12955 3.13108 -0.01695 0.00618 3.14133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.003495 0.000968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.468054e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 18 19 19 19 9 5 7 8 9 10 28 17 43 44 6 20 21 9 22 23 11 24 25 12 26 27 13 14 29 30 31 32 33 34 15 18 16 19 17 35 17 36 37 38 39 40 41 42 1.2686 1.4865 1.489 1.4879 1.3946 1.4425 1.0233 1.3975 1.0153 1.0152 1.5491 1.1051 1.1141 1.5328 1.1073 1.106 1.5409 1.1196 1.1061 1.5409 1.1198 1.1052 1.425 1.4258 1.104 1.1051 1.1062 1.104 1.1054 1.1063 1.4118 1.5146 1.4096 1.5194 1.4213 1.0974 1.4226 1.0974 1.1034 1.1062 1.1053 1.1057 1.1089 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 7 9 9 10 17 17 43 2 2 2 6 6 20 5 5 5 9 9 22 2 2 2 11 11 24 2 2 2 12 12 26 1 1 3 3 3 13 7 7 7 29 29 30 8 8 8 32 32 33 10 10 15 10 10 16 13 13 17 14 14 17 4 4 15 13 13 13 37 37 38 14 14 14 40 40 41 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 8 10 28 28 43 44 44 6 20 21 20 21 21 9 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 3 6 6 13 14 14 29 30 31 30 31 31 32 33 34 33 34 34 15 18 18 16 19 19 17 35 35 17 36 36 15 16 16 37 38 39 38 39 39 40 41 42 41 42 42 112.1696 113.0141 112.9112 126.3354 116.1979 117.0858 120.7444 120.879 118.3227 111.6224 108.6811 112.5024 108.7023 108.4851 106.6671 111.48 108.8715 109.2153 107.6521 112.6354 106.8058 113.0716 111.2791 107.7643 109.8839 108.5064 106.0294 112.8264 111.4982 107.7139 109.8022 108.3698 106.3512 123.2854 121.9665 114.7461 121.1372 118.2972 120.5402 110.0974 111.9831 110.4465 107.8656 108.7878 107.5518 109.9878 111.8966 110.5251 107.9686 108.8115 107.5482 118.7664 121.4103 119.822 119.4559 120.5203 120.0223 121.6399 118.9223 119.4362 120.996 119.3613 119.6358 120.7052 120.7043 118.5894 111.1643 111.2468 110.2011 108.3937 109.0022 106.6969 111.1909 112.146 110.9687 107.0581 108.1426 107.1176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 10 10 28 28 9 9 28 28 43 43 44 44 2 2 2 20 20 20 21 21 21 5 5 22 22 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 14 14 3 3 13 13 10 10 18 18 10 10 10 15 15 15 10 10 19 19 10 10 10 16 16 16 13 13 35 35 14 14 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 17 17 17 17 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 19 19 19 19 19 19 17 17 17 17 17 17 17 6 20 21 6 20 21 11 24 25 11 24 25 12 26 27 12 26 27 1 6 1 6 13 14 13 14 15 16 15 16 9 22 23 9 22 23 9 22 23 1 3 1 3 1 3 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 15 18 15 18 16 19 16 19 17 35 17 35 37 38 39 37 38 39 17 36 17 36 40 41 42 40 41 42 4 16 4 16 4 15 4 -83.1173 157.0066 39.1162 147.8463 27.9701 -89.9203 154.7037 -81.0588 34.7867 -76.2061 48.0315 163.8769 -75.7365 48.3765 164.7001 155.6092 -80.2778 36.0458 1.5482 -178.9544 174.2161 -6.2865 -60.6725 121.1483 126.7171 -51.4621 1.8758 -178.5046 179.1613 -1.2191 173.0453 54.4324 -61.845 -67.091 174.2961 58.0187 48.5317 -70.0812 173.6414 -49.218 131.2772 70.1216 -109.3832 -172.3991 8.0961 -57.9958 62.004 -178.1559 177.0077 -62.9925 56.8476 61.4952 -178.505 -58.665 -58.2648 61.7343 -178.4341 176.6948 -63.3061 56.5255 60.919 -179.0819 -59.2502 -179.1498 0.4316 -1.0113 178.5701 178.474 -1.9699 0.2835 179.8396 0.7599 -179.7117 -178.8283 0.7001 -166.6459 -45.7435 72.3902 12.9311 133.8335 -108.0328 0.7242 179.7696 -178.8341 0.2112 -51.9382 67.8941 -172.3511 127.6154 -112.5523 7.2025 179.8441 0.2166 0.3181 -179.3094 179.4017 -0.9708 0.359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:11,12,18,19,7,8,6,5,15,16,13,14,17,9,10,4,3,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:44O1NNNCCCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s1s3s6;s3;s7;s8;s10;s10;s13;s14;s4s15s16;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s11;s11;s12;s12;s12;s15;s16;s18;s18;s18;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.247719 0.000000 2.296627 4.898096 0.000000 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2.360021 6.811271 6.213994 6.322219 1.788497 1.779402 0.000000 6.926928 10.948253 6.267146 1.015303 9.540417 8.591801 11.569456 11.882169 7.124337 4.837905 12.791086 11.885818 4.071130 4.565470 2.665533 3.372895 2.105845 5.078460 5.899503 9.410490 9.428536 9.000204 8.823094 11.964562 10.866397 11.841821 12.899209 6.847012 12.566786 13.573970 13.297874 12.133903 10.969945 12.727208 2.467495 3.702230 4.825527 5.907345 5.660783 6.580026 6.527536 5.930087 0.000000 7.218194 10.907328 6.260864 1.015241 9.503205 8.656207 11.728596 11.680357 7.254077 4.842364 12.957298 11.476539 4.574879 4.070337 3.372623 2.668315 2.107153 5.896728 5.092300 9.181220 9.508915 9.247755 8.748758 12.145027 11.159051 11.635746 12.740956 6.692792 12.718344 13.636029 13.587401 11.733639 10.480812 12.233806 3.697844 2.474418 5.928366 6.620330 6.461258 5.861286 5.752926 4.830816 1.743454 0.000000 0.8521975 0.1345516 0.1208238 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= 229 229 229 229 229 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 11372 LenP2D= 35383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.55D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 229 229 229 229 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -824.501450029821 -824.547468151824 -0.046018122003 -824.806972492954 -0.259504341129 -823.873455054095 0.933517438859 -824.878603142423 -1.005148088328 -824.969952012905 -0.091348870482 -824.971353667187 -0.001401654281 -824.971538327633 -0.000184660446 -824.971601246127 -0.000062918493 -824.971603978749 -0.000002732622 -824.971341141110 0.000262837639 -824.971343475384 -0.000002334274 -824.971342464043 0.000001011341 -824.971343695046 -0.000001231003 -824.971343731367 -0.000000036320 -824.971343731884 -0.000000000518 -824.971343732002 -0.000000000118 -824.971343732017 -0.000000000015 -824.971343732 18 8.213502083287e+02 -4.761927475603e+03 1.694886459395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194318 IEndB= 194318 NGot= 402653184 MDV= 402533347 LenX= 402533347 LenY= 402475306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.84549715e-01 -2.20915793e-01 -5.15749052e-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 35 36 37 38 39 40 41 42 43 44 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009469553 0.003566274 0.066783102 -0.004414946 0.009125397 0.015036905 0.009549027 -0.001537090 0.005953379 -0.008683425 -0.001513315 0.003476081 -0.001151210 -0.006927602 -0.005326159 -0.006452933 -0.001797403 -0.000062125 0.006274742 -0.006693410 -0.006760796 -0.001188941 0.000591439 -0.010966223 -0.002051712 -0.002836704 -0.067973397 -0.003235463 0.002242463 0.000173880 -0.001362118 0.001026829 -0.003287503 -0.000767838 -0.003010992 -0.000492132 -0.001560402 0.001133084 0.000034458 -0.001280584 -0.000479429 -0.000992211 -0.000002322 -0.004593845 -0.000958032 0.001307994 0.004901691 0.002461817 0.018894569 0.000035201 -0.000659798 -0.010567928 0.007344944 0.008246156 -0.005682890 -0.008658081 -0.001515900 -0.001647197 0.004868539 -0.005209358 -0.002194197 0.001251791 -0.000272764 0.000933356 0.000838520 0.001066336 0.000667078 0.000849898 0.002592256 -0.000438141 0.000640679 0.004279844 -0.002041160 -0.003232154 0.001395111 0.000823810 0.002556776 0.003449263 0.005355658 -0.000824832 0.001689405 -0.008267165 -0.001490825 -0.003956482 0.003746611 -0.001553560 -0.001998908 -0.005274084 -0.001184711 0.002253958 -0.003073005 0.007082612 -0.001836331 -0.000992703 0.000696733 -0.004585079 0.003976808 -0.001249772 0.003641071 -0.004948272 -0.003966594 0.004536027 0.003492030 0.005336375 0.002918444 0.003899479 -0.006194920 -0.001630180 0.005633306 0.002365964 0.000452452 -0.003593621 0.001303079 -0.004198351 0.000971777 0.001041225 -0.002232103 -0.004159494 0.000264367 0.000330994 -0.003268258 0.000025940 -0.006237932 0.003840144 -0.001190597 -0.000015896 0.004389197 0.010239864 0.004587111 0.005074868 -0.010393847 -0.004190392 0.067973397 0.009516542 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -824.983968984821 -824.983983627041 -0.000014642220 -824.983983442436 0.000000184606 -824.983983658717 -0.000000216281 -824.983983664305 -0.000000005588 -824.983983665659 -0.000000001354 -824.983983665843 -0.000000000184 -824.983983665817 0.000000000026 -824.983983666 8 8.207074814081e+02 -4.739028054319e+03 1.683802941989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194318 IEndB= 194318 NGot= 402653184 MDV= 402533347 LenX= 402533347 LenY= 402475306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.719950 -14.023559 -14.002235 -13.978497 -9.989720 -9.942406 -9.922509 -9.912292 -9.911941 -9.911674 -9.909270 -9.905828 -9.898114 -9.892573 -9.888815 -9.885965 -9.878344 -9.877124 -9.871638 -0.932609 -0.842309 -0.832775 -0.826805 -0.754885 -0.702016 -0.696338 -0.680010 -0.663376 -0.641271 -0.618944 -0.608188 -0.574410 -0.553301 -0.541155 -0.526141 -0.510333 -0.497279 -0.473988 -0.463976 -0.446081 -0.430753 -0.422014 -0.413527 -0.405933 -0.390429 -0.382673 -0.373275 -0.370088 -0.364737 -0.359599 -0.352676 -0.350977 -0.345821 -0.342999 -0.329820 -0.327555 -0.320601 -0.319783 -0.314963 -0.309991 -0.307179 -0.301896 -0.300696 -0.290721 -0.281928 -0.278268 -0.255164 -0.217887 -0.202922 -0.191875 -0.160701 -0.151966 -0.024874 -0.018834 0.000446 0.050267 0.062041 0.088869 0.089915 0.098602 0.100560 0.104457 0.108211 0.111122 0.119540 0.120554 0.122723 0.126448 0.135665 0.147066 0.150790 0.151908 0.157608 0.161633 0.168134 0.170310 0.172699 0.180217 0.180924 0.182356 0.186892 0.188949 0.191816 0.193531 0.195185 0.198313 0.209212 0.212094 0.217396 0.223328 0.224575 0.230559 0.247351 0.254253 0.259241 0.266392 0.272047 0.274429 0.281374 0.281843 0.288810 0.304690 0.310435 0.312631 0.317634 0.323989 0.328266 0.334373 0.340857 0.343814 0.359298 0.366259 0.382706 0.386418 0.393609 0.394769 0.402612 0.404069 0.408214 0.410673 0.417191 0.428258 0.431601 0.438193 0.446058 0.451085 0.456714 0.460454 0.468138 0.473197 0.476289 0.490254 0.498953 0.501035 0.523511 0.527732 0.546950 0.554576 0.558758 0.580357 0.598743 0.614076 0.639664 0.658016 0.667422 0.690267 0.717456 0.725610 0.732918 0.746256 0.776993 0.797509 0.803084 0.822262 0.850577 0.861330 0.867704 0.877585 0.901055 0.912423 0.915871 0.928059 0.937741 0.946814 0.957019 0.963645 0.975284 0.995504 1.002133 1.009795 1.026705 1.053886 1.061627 1.072433 1.088220 1.093156 1.097674 1.099986 1.109640 1.115598 1.118531 1.128982 1.142812 1.158669 1.173861 1.191075 1.197636 1.224055 1.239818 1.255164 1.288774 1.316856 1.341792 1.354503 1.378110 1.378909 1.436046 1.444889 1.525191 1.547285 1.756516 22.317573 22.448795 22.523246 22.560646 22.563461 22.592600 22.614678 22.640689 22.643766 22.651448 22.660253 22.673605 22.698446 22.731515 22.818028 31.493679 31.536691 31.557226 41.595737 29.117257 22.045100 22.047163 22.049646 15.957863 15.957405 15.955358 15.959244 15.958485 15.959168 15.955363 15.955368 15.955540 15.955977 15.954081 15.954030 15.957176 15.957137 15.955342 2.450527 2.036682 1.894931 1.713235 1.614744 1.491066 1.477105 1.390824 1.618835 1.488780 1.513944 1.475325 1.543708 1.384114 1.574006 1.461495 1.553133 1.358842 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2.434268 2.585715 1.893427 1.933562 1.982984 2.155220 1.701610 2.085288 2.220929 2.269689 1.882610 2.287570 2.118044 2.219524 2.512819 3.407266 2.167611 2.050788 2.062454 2.219143 2.303772 2.192083 2.423759 2.525666 2.566396 2.750094 2.823927 2.764849 2.703192 2.770088 2.965719 2.994650 3.059295 2.965396 2.808004 2.827482 2.938707 2.929185 2.947769 2.958794 2.973522 2.897519 2.783509 2.568152 2.899334 2.716615 2.720802 2.575170 2.685343 2.580904 2.648305 2.642027 2.691832 2.663150 2.540179 2.528802 2.927654 2.662135 2.683032 2.791043 2.702604 2.771792 2.752407 2.786099 2.848361 2.649217 2.773964 3.057062 3.152916 3.233581 3.871916 3.892426 5.209061 57.411870 57.405966 57.402894 57.411156 57.411072 57.404374 57.412336 57.380038 57.394201 57.382468 57.392907 57.384438 57.396009 57.395642 57.384904 80.071794 80.071490 80.072242 105.843366 8.207074814081D+02 PT8817.900S 2017-11-13T10:46:00.000+01:00 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13251 0.85919 0.97168 0.85960 1.30705 1.04312 1.03108 0.43770 0.36129 0.25420 1.15941 0.83089 0.82856 0.76521 0.89098 0.90007 1.21459 0.05075 0.04534 0.42195 1.15917 0.83108 0.82052 0.76114 0.96635 1.12155 1.02183 0.14408 0.40543 0.24893 1.15902 0.83143 0.80944 0.75601 0.96202 0.97907 1.21554 0.21861 0.22650 0.55561 1.17434 0.81423 0.73203 0.63495 0.79121 0.94345 0.89176 0.02006 0.20041 0.15262 1.17427 0.81411 0.72603 0.65171 0.86103 0.92470 0.89162 0.10283 0.23861 0.16938 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0.92374 0.88937 0.91667 0.24983 0.19453 0.22576 0.51770 0.28012 0.51049 0.24581 0.50883 0.26114 0.51337 0.26218 0.51255 0.29591 0.51810 0.27342 0.51283 0.29710 0.51811 0.27832 0.49697 0.20871 0.50923 0.26566 0.51254 0.28031 0.50953 0.28353 0.50921 0.26473 0.51267 0.28030 0.50956 0.28405 0.51582 0.26131 0.51611 0.26162 0.51314 0.27268 0.50851 0.27546 0.50177 0.21086 0.50734 0.24925 0.50935 0.27022 0.51217 0.25592 0.49598 0.19854 0.49630 0.19983 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.257414 -0.107744 -0.480078 -0.713247 -0.355048 -0.554281 -0.325068 -0.323418 0.208659 0.117944 -0.675249 -0.673728 0.423389 0.418687 -0.669004 -0.671932 0.578975 -0.835542 -0.840762 0.202183 0.243697 0.230035 0.224450 0.191541 0.208480 0.190073 0.203574 0.294324 0.225109 0.207154 0.206934 0.226057 0.207029 0.206395 0.222865 0.222269 0.214174 0.216034 0.287377 0.243408 0.220430 0.231911 0.305484 0.303874 0.00000 6.66213748e-01 -7.31903367e-01 -7.01783729e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6933 -1.8603 -1.7838 3.0838 -85.4067 -109.8152 -122.7286 -2.2607 2.0887 -2.1985 20.5768 -3.8317 -16.7451 -2.2607 2.0887 -2.1985 237.6701 -36.8495 -9.7349 41.3500 -16.5549 61.1127 7.8160 -17.5466 -1.3624 4.1196 -8236.2562 -1585.9010 -366.5408 49.6090 146.3543 67.8974 -21.9361 -79.3704 -11.1228 -1756.1349 -1829.7023 -343.4606 -3.6742 -10.9193 40.4415 0 -824.9839837 6.303E-9 9.756E-6 15.2983287,-2.8487751,-12.4495536,-1.6807943,1.5528807,-1.6345345 C01 [X(C15H25N3O1)] 0.6662137 -0.7319034 -0.7017837 @ -0.000002612 0.000003407 0.000005158 -0.000001169 0.000017278 -0.000026601 0.000012793 0.000015773 0.000010054 0.000006183 -0.000009358 0.000002884 0.000026899 -0.000009004 0.000010327 -0.000006192 0.000043376 0.000010893 0.000000926 0.000023813 0.000017342 -0.000019836 -0.000024993 0.000024046 -0.000001881 -0.000018603 -0.000020634 -0.000023827 -0.000021033 -0.000009623 -0.000007288 -0.000008703 0.000003583 -0.000007163 -0.000001324 0.000001231 0.000005126 -0.000001401 0.000008788 0.000008148 0.000002401 -0.000004114 0.000008017 -0.000005114 -0.000001432 -0.000008700 -0.000006820 -0.000006561 -0.000007816 0.000009271 -0.000010257 0.000013938 0.000009564 -0.000000547 -0.000001424 0.000012795 -0.000006034 0.000012658 0.000003227 0.000010595 -0.000006562 -0.000003139 -0.000009271 0.000002826 -0.000009729 0.000004834 -0.000008499 -0.000004870 -0.000001439 0.000004483 -0.000004196 -0.000001424 0.000013043 0.000004515 -0.000000759 -0.000002366 0.000002282 -0.000003314 0.000000453 0.000001524 -0.000000859 0.000003267 -0.000007422 0.000006243 -0.000000253 0.000005601 0.000008667 0.000003416 0.000009006 0.000003739 0.000003966 -0.000000546 0.000002159 -0.000000222 0.000008182 0.000003280 -0.000008381 -0.000000125 -0.000002488 0.000002639 0.000004754 -0.000005304 -0.000003642 -0.000007408 -0.000000972 -0.000002284 0.000002109 -0.000006483 -0.000002770 -0.000008661 -0.000001786 0.000001914 -0.000004876 0.000004068 0.000000556 -0.000002110 0.000000782 0.000000851 -0.000007064 -0.000003330 0.000005842 -0.000001767 -0.000002552 -0.000008326 -0.000002320 -0.000001025 -0.000003311 -0.000013169 -0.000004864 -0.000003420 0.000004879 -0.000006999 238.1799999999999 AuxInfo=1/0/N:11,12,18,19,7,8,6,5,15,16,13,14,17,9,10,4,3,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:44O1NNNCCCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s1s3s6;s3;s7;s8;s10;s10;s13;s14;s4s15s16;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s11;s11;s12;s12;s12;s15;s16;s18;s18;s18;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000207664 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H25N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1799999999999 0 1 AuxInfo=1/0/N:11,12,18,19,7,8,6,5,15,16,13,14,17,9,10,4,3,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:44O1NNNCCCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s1s3s6;s3;s7;s8;s10;s10;s13;s14;s4s15s16;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s11;s11;s12;s12;s12;s15;s16;s18;s18;s18;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18497.inp" -scrdir="/scratch/" chk=000207664-Freq.chk nprocshared=4 mem=3GB #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 000207664 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000107 0.000023 0.025244 0.006463 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.300596e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1409.5336060529 240 556 240 72 72 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:11,12,18,19,7,8,6,5,15,16,13,14,17,9,10,4,3,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:44O1NNNCCCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s1s3s6;s3;s7;s8;s10;s10;s13;s14;s4s15s16;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s11;s11;s12;s12;s12;s15;s16;s18;s18;s18;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.362026 0.000000 2.344378 4.876841 0.000000 6.536180 10.383172 5.682946 0.000000 2.981936 1.486453 3.646068 8.977572 0.000000 2.453140 2.511268 2.466538 8.063502 1.549149 0.000000 4.761792 1.489031 5.665573 11.110102 2.469249 3.218641 0.000000 5.427169 1.487888 5.921162 11.249548 2.480463 3.775340 2.481136 0.000000 1.268637 3.863000 1.394554 6.625587 2.547218 1.532796 4.496064 4.989316 0.000000 2.947419 6.240388 1.442543 4.240948 4.919212 3.857487 7.001902 7.221583 2.531724 0.000000 6.135676 2.527810 6.755483 12.331576 3.804719 4.312233 1.540884 3.178318 5.723547 8.149392 0.000000 5.997738 2.523314 5.958915 11.155687 3.169118 4.196223 3.814522 1.540918 5.339289 7.214996 4.309227 0.000000 3.253769 7.085598 2.497473 3.747731 5.767068 4.641811 7.612807 8.192367 3.231332 1.424984 8.762185 8.370807 0.000000 4.031755 6.982598 2.462472 3.741505 5.662636 4.797307 7.938761 7.754831 3.601167 1.425780 9.093931 7.503897 2.475526 0.000000 4.458667 8.428318 3.773059 2.449851 7.066746 6.015117 8.982235 9.472692 4.568494 2.441298 10.161805 9.590171 1.411768 2.828983 0.000000 5.056319 8.346788 3.753962 2.450906 6.988278 6.137675 9.260464 9.106266 4.839570 2.448763 10.447612 8.856768 2.843056 1.409597 2.445201 0.000000 5.248910 9.008461 4.285463 1.397511 7.619033 6.673052 9.744688 9.903053 5.251639 2.843446 10.949056 9.829450 2.473566 2.464946 1.421338 1.422563 0.000000 3.070536 6.843992 2.960846 4.981354 5.649430 4.449361 7.082287 8.111103 3.212277 2.564029 8.157640 8.525826 1.514605 3.871615 2.532562 4.357364 3.852533 0.000000 4.570203 6.588172 2.881807 4.987707 5.390837 4.751014 7.756153 7.129797 3.915895 2.557643 8.849173 6.614999 3.868723 1.519355 4.348283 2.537425 3.853439 5.121101 0.000000 3.318073 2.117339 3.677237 8.760371 1.105110 2.172333 3.380292 2.511108 2.835998 4.841789 4.631168 2.740731 5.875550 5.316962 7.079991 6.635910 7.430607 6.035728 4.807557 0.000000 2.610436 2.172201 3.988167 8.939921 1.114123 2.176140 2.623515 3.025519 2.687846 5.089994 4.139339 3.974999 5.746752 5.911629 6.994712 7.136485 7.626889 5.519797 5.831684 1.780111 0.000000 2.819955 2.711139 3.101350 8.570008 2.176163 1.107313 2.897787 4.162520 2.145917 4.428193 3.836447 4.816627 4.945524 5.547847 6.353556 6.829325 7.193018 4.411503 5.681105 3.080809 2.563213 0.000000 3.360956 2.773876 2.559110 8.222793 2.179681 1.106035 3.705789 3.889437 2.208556 3.994536 4.519000 3.945074 4.955284 4.758267 6.299073 6.148189 6.827496 4.930695 4.488346 2.483968 3.088279 1.776981 0.000000 5.045150 2.163538 6.305011 11.529454 2.927505 3.953791 1.119644 2.679194 5.030355 7.556320 2.191230 4.192162 8.115180 8.471852 9.436534 9.746498 10.197652 7.577263 8.311395 3.728536 2.705797 3.714678 4.587003 0.000000 4.128032 2.108452 5.138197 10.475902 2.514450 2.806547 1.106063 3.398376 3.935093 6.423964 2.163246 4.619856 6.873505 7.498289 8.248253 8.772910 9.122778 6.193752 7.517095 3.591334 2.508676 2.188762 3.467284 1.777890 0.000000 5.364617 2.165419 6.183263 11.222388 2.685365 4.188363 2.936733 1.119828 5.159687 7.370692 3.884993 2.190341 8.302622 7.859689 9.518812 9.146357 9.918925 8.260621 7.269427 2.567644 2.863675 4.644168 4.506285 2.725488 3.783995 0.000000 6.327043 2.106184 6.865794 12.287188 3.397715 4.590711 2.536340 1.105220 5.904656 8.206709 2.729577 2.160873 9.130035 8.795822 10.442827 10.159490 10.929532 8.939579 8.182236 3.589822 3.857862 4.777369 4.674818 2.644001 3.611795 1.781119 0.000000 3.220221 4.799077 1.023287 6.197279 3.768694 2.535692 5.712313 5.790787 2.062010 2.114778 6.639361 5.626886 3.262524 2.767630 4.457200 4.113632 4.821048 3.741797 2.785192 3.728619 4.365008 3.207764 2.172536 6.475086 5.288347 6.205889 6.701035 0.000000 6.201637 2.777579 6.460652 12.094900 3.971283 4.128938 2.182245 3.603466 5.599520 7.879348 1.103991 4.428905 8.513148 8.822009 9.924009 10.187259 10.703817 7.921316 8.568330 4.779992 4.513893 3.597319 4.114942 3.107816 2.509173 4.491840 3.283836 6.214748 0.000000 6.892085 2.837385 7.457184 13.062980 4.278226 5.010549 2.206905 2.942307 6.455301 8.865669 1.105103 3.979370 9.585625 9.700922 10.975493 11.077173 11.676876 9.085690 9.305882 4.915764 4.668425 4.712676 5.114491 2.575409 3.100828 3.665524 2.157346 7.279224 1.785671 0.000000 6.624733 3.477633 7.441241 12.907557 4.610238 5.039928 2.188370 4.148156 6.348784 8.792120 1.106222 5.373399 9.262371 9.832533 10.655097 11.150257 11.542224 8.502184 9.709888 5.523052 4.749948 4.392375 5.363136 2.513323 2.496970 4.706265 3.636061 7.406344 1.796989 1.783901 0.000000 6.394515 2.772686 6.057925 11.400654 3.593373 4.292233 3.981976 2.180873 5.569524 7.374488 4.156936 1.103991 8.536846 7.693452 9.790684 9.075613 10.053998 8.651943 6.792199 3.335991 4.547460 4.804264 3.807465 4.584547 4.740401 3.106169 2.501235 5.569933 4.025886 3.825274 5.255818 0.000000 5.438080 2.829014 5.234462 10.206132 2.926795 3.841171 4.277449 2.206113 4.752327 6.393314 5.020335 1.105442 7.617739 6.553751 8.768735 7.878121 8.906846 7.932258 5.596272 2.173979 3.755769 4.666922 3.561147 4.673046 4.897447 2.575259 3.098465 4.914211 5.074923 4.869284 6.080309 1.787114 0.000000 6.928186 3.474873 6.952301 11.969105 4.140078 5.266636 4.625654 2.189453 6.343065 8.150229 5.015454 1.106290 9.336168 8.334023 10.512029 9.648393 10.675433 9.547623 7.348308 3.622371 4.818634 5.894696 5.036469 4.826394 5.527431 2.511372 2.499518 6.628414 5.235429 4.482752 6.032921 1.797312 1.784189 0.000000 5.059965 9.164628 4.659492 2.685537 7.822204 6.752461 9.583367 10.272701 5.314772 3.433679 10.749073 10.493733 2.166989 3.926362 1.097383 3.440643 2.181180 2.718827 5.445666 7.932337 7.659589 6.956318 7.112504 10.003416 8.770622 10.301312 11.209773 5.375985 10.525958 11.618511 11.152226 10.695167 9.714446 11.434254 0.000000 5.971438 9.026423 4.630248 2.690227 7.690747 6.942704 10.039009 9.659959 5.722063 3.441930 11.222413 9.271601 3.940447 2.169827 3.441828 1.097392 2.184456 5.454738 2.731563 7.211447 7.882811 7.714201 6.871659 10.513427 9.629863 9.675990 10.731519 4.864155 10.961785 11.785073 11.978972 9.503691 8.240994 9.983154 4.350514 0.000000 4.064156 7.863655 4.030718 4.944969 6.701408 5.502791 7.999077 9.159229 4.304784 3.467771 9.029987 9.613669 2.172174 4.638825 2.634551 4.854213 4.049523 1.103416 5.998684 7.121900 6.515363 5.364868 5.980550 8.468401 7.053912 9.298573 9.959332 4.761958 8.784918 9.998333 9.289627 9.725411 9.033582 10.639674 2.364153 5.930110 0.000000 3.249289 6.392337 2.767844 5.745839 5.352966 3.984582 6.595793 7.734836 3.041534 2.803120 7.522438 8.130190 2.175292 4.171441 3.341209 4.866580 4.556132 1.106160 5.235543 5.836872 5.383439 3.798488 4.337989 7.219706 5.689341 8.025579 8.497348 3.329039 7.172449 8.473913 7.869067 8.130248 7.617856 9.194435 3.611433 5.943298 1.792037 0.000000 2.357618 6.338763 3.107329 5.566279 5.118561 4.125557 6.472079 7.583557 2.883382 2.959031 7.646399 8.152860 2.161496 4.281721 3.180331 4.865196 4.439011 1.105349 5.417776 5.570695 4.801514 4.054853 4.827246 6.839093 5.575634 7.627641 8.396930 4.016100 7.549959 8.570489 7.940011 8.385216 7.607351 9.146389 3.352217 5.943354 1.798216 1.774251 0.000000 4.050980 5.761069 2.768663 5.709831 4.546964 4.167375 6.975337 6.195018 3.448300 2.827766 8.131105 5.714653 4.189829 2.178461 4.854919 3.312941 4.529124 5.277621 1.105747 3.853408 4.963927 5.190962 4.003769 7.452665 6.828561 6.254106 7.271430 2.762462 7.953081 8.528969 9.011484 6.015091 4.673072 6.415029 5.931791 3.570160 6.250887 5.390756 5.355785 0.000000 5.002186 6.479612 2.966470 5.634059 5.449358 4.674542 7.677147 7.048936 4.107429 2.949142 8.615569 6.414305 4.280240 2.192821 4.881978 3.238792 4.489482 5.401697 1.108937 4.919576 6.068421 5.557375 4.169108 8.354533 7.464426 7.353275 8.043080 2.488280 8.212122 9.055381 9.509409 6.414529 5.453951 7.181916 5.959460 3.432607 6.287464 5.295700 5.805447 1.780959 0.000000 5.516917 7.501201 3.967536 4.948325 6.318464 5.800591 8.723152 7.906886 4.963404 3.469365 9.826953 7.277664 4.646174 2.173557 4.850946 2.630028 4.048961 6.009647 1.102961 5.628685 6.732180 6.759144 5.525371 9.233337 8.538036 7.983514 8.970662 3.876418 9.566890 10.225316 10.713958 7.493667 6.212604 7.901455 5.927769 2.360022 6.811271 6.213993 6.322219 1.788497 1.779402 0.000000 6.926929 10.948254 6.267146 1.015303 9.540416 8.591801 11.569457 11.882169 7.124337 4.837905 12.791086 11.885818 4.071130 4.565470 2.665533 3.372895 2.105845 5.078460 5.899504 9.410490 9.428536 9.000203 8.823095 11.964562 10.866397 11.841822 12.899210 6.847012 12.566786 13.573971 13.297875 12.133903 10.969945 12.727209 2.467495 3.702230 4.825528 5.907345 5.660784 6.580027 6.527536 5.930087 0.000000 7.218194 10.907328 6.260863 1.015240 9.503204 8.656207 11.728596 11.680357 7.254077 4.842365 12.957297 11.476539 4.574878 4.070337 3.372623 2.668314 2.107152 5.896728 5.092300 9.181219 9.508915 9.247754 8.748758 12.145027 11.159051 11.635746 12.740957 6.692792 12.718344 13.636029 13.587401 11.733639 10.480812 12.233806 3.697844 2.474417 5.928366 6.620330 6.461258 5.861286 5.752926 4.830816 1.743454 0.000000 C15H25N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:11,12,18,19,7,8,6,5,15,16,13,14,17,9,10,4,3,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:44O1NNNCCCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s1s3s6;s3;s7;s8;s10;s10;s13;s14;s4s15s16;s13;s14;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s11;s11;s12;s12;s12;s15;s16;s18;s18;s18;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8521975 0.1345516 0.1208238 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= 13530 NPrTT= 67635 LenC2= 11372 LenP2D= 35383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.55D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 229 229 229 229 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -824.522472783388 -824.512083674521 0.010389108867 -824.777298185681 -0.265214511160 -824.063986497813 0.713311687868 -824.927377611886 -0.863391114073 -824.981132166191 -0.053754554305 -824.983938243351 -0.002806077160 -824.984017492664 -0.000079249313 -824.984056445005 -0.000038952341 -824.984060492269 -0.000004047264 -824.983959642842 0.000100849427 -824.983962252099 -0.000002609258 -824.983960855241 0.000001396858 -824.983962518513 -0.000001663273 -824.983962574444 -0.000000055931 -824.983962575217 -0.000000000774 -824.983962575306 -0.000000000089 -824.983962575299 0.000000000007 -824.983962575 18 8.207076502330e+02 -4.739028275513e+03 1.683803056652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194722 IEndB= 194722 NGot= 402653184 MDV= 402532943 LenX= 402532943 LenY= 402474902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 4.16D+02 1.06D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.12D+02 2.51D+00. 132 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 3.07D-01 5.15D-02. 132 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.11D-04 1.57D-03. 63 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.02D-08 7.78D-06. 4 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 6.75D-13 1.03D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 7.54D-16 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 598 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.842 -5.695 191.976 -10.515 -3.880 127.507 416.170 -13.111 336.398 -23.985 -22.163 234.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4618S 2017-11-13T11:06:16.000+01:00 -18.71995 -14.02356 -14.00224 -13.97849 -9.98972 -9.94240 -9.92250 -9.91229 -9.91194 -9.91167 -9.90927 -9.90582 -9.89811 -9.89257 -9.88881 -9.88596 -9.87835 -9.87712 -9.87164 -0.93261 -0.84231 -0.83278 -0.82680 -0.75488 -0.70201 -0.69634 -0.68001 -0.66338 -0.64127 -0.61894 -0.60819 -0.57441 -0.55330 -0.54115 -0.52614 -0.51033 -0.49728 -0.47399 -0.46397 -0.44608 -0.43075 -0.42201 -0.41353 -0.40593 -0.39043 -0.38267 -0.37327 -0.37009 -0.36474 -0.35960 -0.35267 -0.35098 -0.34582 -0.34300 -0.32982 -0.32755 -0.32060 -0.31978 -0.31496 -0.30999 -0.30718 -0.30190 -0.30070 -0.29072 -0.28193 -0.27827 -0.25516 -0.21789 -0.20292 -0.19187 -0.16070 -0.15196 -0.02487 -0.01883 0.00045 0.05027 0.06204 0.08887 0.08992 0.09860 0.10056 0.10447 0.10821 0.11112 0.11954 0.12055 0.12272 0.12645 0.13567 0.14707 0.15079 0.15191 0.15761 0.16164 0.16812 0.17032 0.17270 0.18022 0.18092 0.18235 0.18690 0.18895 0.19182 0.19353 0.19519 0.19831 0.20922 0.21210 0.21740 0.22333 0.22458 0.23056 0.24735 0.25426 0.25924 0.26639 0.27204 0.27443 0.28138 0.28185 0.28882 0.30470 0.31044 0.31266 0.31764 0.32399 0.32827 0.33438 0.34087 0.34382 0.35930 0.36627 0.38271 0.38642 0.39361 0.39475 0.40262 0.40406 0.40821 0.41067 0.41727 0.42827 0.43160 0.43819 0.44606 0.45108 0.45673 0.46046 0.46814 0.47320 0.47628 0.49024 0.49895 0.50104 0.52351 0.52774 0.54696 0.55459 0.55877 0.58037 0.59876 0.61408 0.63967 0.65802 0.66743 0.69028 0.71746 0.72562 0.73291 0.74625 0.77700 0.79751 0.80310 0.82227 0.85058 0.86134 0.86771 0.87758 0.90105 0.91243 0.91588 0.92807 0.93775 0.94682 0.95702 0.96364 0.97528 0.99550 1.00214 1.00979 1.02671 1.05389 1.06163 1.07243 1.08822 1.09316 1.09767 1.09999 1.10964 1.11560 1.11852 1.12898 1.14282 1.15868 1.17385 1.19107 1.19764 1.22404 1.23981 1.25516 1.28878 1.31686 1.34179 1.35451 1.37811 1.37892 1.43604 1.44488 1.52519 1.54728 1.75654 22.31758 22.44880 22.52325 22.56065 22.56346 22.59260 22.61468 22.64069 22.64377 22.65145 22.66025 22.67361 22.69845 22.73152 22.81803 31.49368 31.53669 31.55723 41.59574 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.257434 -0.107697 -0.480032 -0.713203 -0.354962 -0.554357 -0.325152 -0.323456 0.208641 0.117870 -0.675195 -0.673687 0.423476 0.418693 -0.668966 -0.671954 0.578942 -0.835522 -0.840772 0.202164 0.243674 0.230050 0.224468 0.191541 0.208497 0.190090 0.203575 0.294318 0.225094 0.207149 0.206929 0.226043 0.207021 0.206391 0.222851 0.222259 0.214163 0.216024 0.287371 0.243396 0.220430 0.231918 0.305480 0.303872 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N C C C C C C C C C C C C C C C -0.257434 -0.107697 -0.185714 -0.103852 0.090875 -0.099839 0.074886 0.070210 0.208641 0.117870 -0.036023 -0.034232 0.423476 0.418693 -0.446114 -0.449694 0.578942 -0.117965 -0.145029 0.00000 -6.71825357e-01 7.36821541e-01 -6.91161614e-01 2.71841806e+02 -5.69490562e+00 1.91975903e+02 -1.05152195e+01 -3.87977529e+00 1.27507225e+02 -8.4501 -5.1201 0.0002 0.0006 0.0009 3.4061 15.4364 17.9984 34.7240 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8984 17.6818 34.7059 61.8858 65.7388 77.2292 83.8758 104.9075 118.2373 146.2446 150.4786 174.7438 187.4070 199.2855 213.6318 217.9507 231.4560 275.4383 287.5882 293.8873 307.2050 322.9136 336.0044 350.5079 365.6955 375.3015 410.1776 441.8694 465.5808 492.8788 502.5778 523.3766 553.5798 572.4658 581.9741 605.5164 621.0684 689.4518 721.4260 758.6205 775.7573 795.4940 799.9204 824.8853 847.4812 863.7995 909.9767 930.3802 954.2274 961.3425 985.5707 1024.0979 1033.4185 1038.9242 1042.3822 1044.1378 1052.8566 1056.3003 1071.4714 1074.3237 1083.7361 1098.9534 1141.4299 1168.9860 1195.2937 1206.7696 1235.9431 1248.8879 1260.6757 1275.3848 1281.8759 1290.1634 1312.9410 1358.6860 1363.7845 1368.9832 1374.6108 1384.5170 1386.0992 1386.8694 1396.3476 1397.7928 1442.8519 1447.6044 1454.7005 1455.1064 1461.3927 1463.1556 1467.7609 1470.4966 1471.1876 1478.3528 1485.8253 1486.7846 1490.2640 1494.1879 1504.8207 1594.2865 1616.9118 1634.0726 1643.8773 2854.3844 2863.7840 2921.1239 2963.7429 2976.8831 2980.5481 2981.8548 2988.4724 3023.4402 3032.8805 3034.4890 3041.4424 3057.0653 3059.3898 3072.6185 3074.5129 3084.4455 3087.3175 3089.5139 3089.8552 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