Gaussian 09 GINC-KIMIK2077 CBGUSER 000268441 EM64L-G09RevD.01 1-Mar-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 239.10306099999985 0 1 AuxInfo=1/0/N:10,17,15,16,13,14,11,8,9,12,7,5,6,4,2,3,1/E:(3,4)(5,6)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,14.1,17.4/rA:34P4OOO1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5;s2s7;s3s7;s7;s6;s11;s12;s12;s13;s14;s15s16;s8;s8;s9;s9;s10;s10;s10;s5;s5;s6;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17885.inp" -scrdir="/scratch/" chk=000268441.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 000268441 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 31 16 16 16 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 2 3 4 6 8 9 7 25 26 11 27 8 9 10 18 19 20 21 22 23 24 12 28 29 13 14 15 30 16 31 17 32 17 33 34 1.6557 1.6579 1.4691 1.7526 1.4412 1.4411 1.4936 1.0169 1.017 1.4955 1.0382 1.5547 1.5548 1.5313 1.1093 1.1076 1.1082 1.1087 1.1021 1.0948 1.0946 1.5114 1.1183 1.1201 1.4019 1.403 1.3981 1.0889 1.3969 1.0901 1.3982 1.0889 1.399 1.0887 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 7 7 25 1 1 11 5 5 5 8 8 9 2 2 2 7 7 18 3 3 3 7 7 20 7 7 7 22 22 23 6 6 6 12 12 28 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 6 4 6 6 8 9 25 26 26 11 27 27 8 9 10 9 10 10 7 18 19 18 19 19 7 20 21 20 21 21 22 23 24 23 24 24 12 28 29 28 29 29 13 14 14 15 30 30 16 31 31 17 32 32 17 33 33 16 34 34 105.3674 111.9166 104.0756 113.3674 102.4173 118.3742 115.4556 116.1417 111.1753 111.1631 106.7119 112.7816 116.4063 110.7905 106.5678 106.244 112.8847 109.0726 110.8859 110.9551 111.2981 110.1736 101.9898 111.8888 112.027 109.023 112.2812 101.8259 109.8257 111.9047 111.6269 108.9249 111.1609 112.2789 112.346 106.2228 106.3281 108.1341 109.663 113.118 108.5717 110.1905 108.8128 106.3438 120.1257 120.0864 119.7851 119.9584 120.3135 119.7281 120.0321 119.6073 120.3593 120.2039 119.8004 119.9956 120.142 119.8877 119.9703 119.8779 120.0673 120.0548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 2 4 6 2 2 3 3 4 4 1 1 1 1 1 1 25 25 25 26 26 26 1 1 1 27 27 27 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 6 6 28 28 29 29 11 11 14 14 11 11 13 13 12 12 30 30 12 12 31 31 13 13 32 32 14 14 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 3 3 3 6 6 6 6 6 6 8 8 8 9 9 9 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 8 8 9 9 9 11 27 11 27 11 27 7 18 19 7 20 21 8 9 10 8 9 10 12 28 29 12 28 29 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 22 23 24 22 23 24 22 23 24 13 14 13 14 13 14 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 -46.5029 -170.1413 60.8836 44.6746 167.3874 -63.9142 75.9393 -154.39 -174.4906 -44.8199 -49.0047 80.6659 57.7024 -67.0142 177.3264 -54.211 -174.0592 70.6174 -61.3744 -177.5917 60.5839 179.8976 63.6803 -58.144 174.414 50.9742 -66.8147 41.9273 -81.5125 160.6986 -175.4567 -51.7094 71.0749 -61.1478 62.5996 -174.6161 61.3287 -174.9239 -52.1397 173.9722 -72.2328 50.1419 59.4532 173.2482 -64.3771 -62.9816 50.8134 173.1881 -179.2339 -60.3962 61.7495 -59.7391 59.0986 -178.7557 61.6368 -179.5255 -57.3798 -125.2145 55.39 -0.0701 -179.4656 116.1632 -63.2323 -179.1184 0.8377 0.2789 -179.765 179.3101 -1.1017 -0.0875 179.5007 -0.2458 179.8279 179.7978 -0.1285 -0.1382 179.9402 -179.7233 0.3551 0.0202 -179.9701 179.9463 -0.044 0.1721 -179.8376 -179.9062 0.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 204 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= 9870 NPrTT= 49235 LenC2= 8751 LenP2D= 27874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.00D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00316 0.00349 0.00443 0.00568 0.00610 0.00752 0.01143 0.01532 0.01936 0.02087 0.02092 0.02108 0.02109 0.02114 0.02117 0.02174 0.02216 0.02863 0.04032 0.04731 0.04776 0.05011 0.05453 0.05467 0.05625 0.05790 0.05897 0.06511 0.06953 0.08796 0.09144 0.09833 0.10105 0.11683 0.12188 0.13241 0.13558 0.13738 0.14096 0.15082 0.15664 0.15887 0.15930 0.15984 0.15990 0.16000 0.16000 0.16003 0.16007 0.16036 0.16188 0.16237 0.19278 0.19655 0.20488 0.22010 0.22011 0.23320 0.23885 0.24884 0.26672 0.26828 0.28310 0.29456 0.31546 0.31706 0.32163 0.32380 0.32669 0.32753 0.32819 0.32897 0.33083 0.33551 0.34275 0.34381 0.34940 0.34949 0.34988 0.35026 0.35142 0.35583 0.37661 0.40056 0.41032 0.41687 0.41703 0.41794 0.44833 0.45154 0.45433 0.45883 0.45949 0.47776 0.73059 RFO step: Lambda=-2.69636536D-08. 1 2 3 0.00246204 0.00000233 0.00000000 0.00000105 0.00000008 0.00000008 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 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 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 3.29816 3.29395 2.98500 3.28208 2.80857 2.81338 2.80358 1.94089 1.94100 2.80111 1.93734 2.93932 2.93917 2.92655 2.09158 2.08654 2.08654 2.09167 2.08531 2.09034 2.09041 2.88306 2.09633 2.09452 2.67801 2.67945 2.67124 2.07345 2.66902 2.07080 2.67159 2.07070 2.67355 2.07111 2.07052 1.82571 1.94467 1.80055 1.98478 1.76147 2.11500 2.02741 2.03284 1.97717 1.97709 1.93270 2.11659 2.01811 2.01846 1.84549 1.84255 1.99401 1.89106 1.94173 1.94231 1.96247 1.92450 1.81010 1.90651 1.94309 1.91545 1.96938 1.80745 1.92366 1.94360 1.90157 1.91664 1.95311 1.92487 1.92363 1.88465 1.88577 1.89005 1.94704 1.95073 1.86608 1.91248 1.92224 1.86289 2.08955 2.11780 2.07553 2.10584 2.08729 2.09005 2.10351 2.07912 2.10052 2.09605 2.09150 2.09562 2.09860 2.09112 2.09346 2.08680 2.09810 2.09828 -0.67356 -2.82525 1.16242 0.65934 2.78489 -1.20567 1.08942 -2.60115 2.97424 -0.71633 -1.10005 1.49256 0.96161 -1.17069 3.06278 -0.93400 -3.03777 1.19613 -1.01720 -3.01931 1.12402 3.04574 1.04363 -1.09623 -2.75701 1.37816 -0.65445 0.93366 -1.21436 3.03622 -3.10240 -0.95995 1.15819 -1.13391 1.00854 3.12668 1.00660 -3.13414 -1.01600 3.08972 -1.16946 0.94720 1.11928 -3.13990 -1.02324 -1.02088 1.00313 3.11979 3.13561 -1.04926 1.03672 -1.05963 1.03868 3.12467 1.05107 -3.13381 -1.04782 -2.48981 0.67883 -0.32013 2.84850 1.72407 -1.39048 -3.10514 0.03877 0.01007 -3.12921 3.10974 -0.04096 -0.00503 3.12746 -0.00778 3.14156 3.13149 -0.00236 -0.00231 3.14064 -3.13469 0.00827 0.00031 -3.13630 3.13415 -0.00247 0.00469 3.14131 -3.13826 -0.00165 0.00001 0.00002 0.00006 -0.00001 -0.00002 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00008 -0.00019 -0.00015 0.00003 -0.00001 -0.00004 0.00001 0.00001 -0.00007 -0.00005 0.00002 0.00002 0.00004 0.00001 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0.00029 0.00037 0.00032 0.00020 0.00017 0.00024 0.00018 0.00015 0.00022 0.00024 0.00021 0.00028 0.00020 0.00023 0.00019 0.00016 0.00018 0.00015 0.00016 0.00018 0.00015 0.00019 0.00028 0.00018 0.00027 0.00020 0.00028 0.00005 0.00008 -0.00003 -0.00001 -0.00003 -0.00007 0.00006 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00007 0.00000 -0.00003 0.00005 -0.00003 -0.00002 -0.00002 -0.00001 0.00006 0.00005 -0.00002 -0.00002 0.00004 0.00006 0.00012 0.00005 -0.00002 -0.00005 0.00008 0.00001 0.00002 0.00003 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00010 -0.00008 -0.00009 0.00005 0.00004 0.00000 -0.00013 -0.00002 -0.00004 -0.00006 0.00010 -0.00007 -0.00011 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00007 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00003 0.00000 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0.00039 0.00035 -0.00079 -0.00067 -0.00071 0.00047 0.00057 0.00050 0.00051 0.00061 0.00054 0.00048 0.00058 0.00051 0.00029 0.00025 0.00028 0.00026 0.00023 0.00026 0.00031 0.00027 0.00030 0.00030 0.00034 0.00030 0.00028 0.00031 0.00027 0.00028 0.00031 0.00027 0.00070 0.00061 0.00059 0.00049 0.00065 0.00056 -0.00009 -0.00007 0.00000 0.00002 0.00005 0.00001 -0.00004 -0.00008 0.00002 0.00002 0.00000 0.00000 0.00006 0.00003 0.00011 0.00007 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 3.29828 3.29409 2.98492 3.28198 2.80858 2.81332 2.80361 1.94092 1.94103 2.80107 1.93731 2.93937 2.93919 2.92658 2.09158 2.08654 2.08653 2.09167 2.08530 2.09035 2.09042 2.88310 2.09633 2.09450 2.67800 2.67949 2.67123 2.07345 2.66902 2.07083 2.67158 2.07070 2.67355 2.07111 2.07052 1.82550 1.94496 1.80034 1.98451 1.76169 2.11512 2.02743 2.03251 1.97718 1.97704 1.93264 2.11707 2.01821 2.01841 1.84549 1.84258 1.99402 1.89109 1.94169 1.94229 1.96260 1.92454 1.81004 1.90646 1.94303 1.91546 1.96924 1.80748 1.92373 1.94362 1.90159 1.91665 1.95305 1.92482 1.92365 1.88473 1.88580 1.89003 1.94695 1.95071 1.86611 1.91245 1.92233 1.86292 2.08959 2.11780 2.07549 2.10586 2.08728 2.09004 2.10352 2.07918 2.10045 2.09606 2.09149 2.09561 2.09861 2.09110 2.09348 2.08678 2.09810 2.09830 -0.67408 -2.82548 1.16200 0.66052 2.78614 -1.20428 1.08652 -2.60304 2.97113 -0.71843 -1.10324 1.49039 0.96135 -1.17100 3.06249 -0.93515 -3.03889 1.19497 -1.01722 -3.01938 1.12395 3.04584 1.04368 -1.09617 -2.75674 1.37854 -0.65410 0.93288 -1.21503 3.03552 -3.10193 -0.95939 1.15869 -1.13340 1.00914 3.12722 1.00708 -3.13356 -1.01549 3.09001 -1.16921 0.94748 1.11954 -3.13967 -1.02298 -1.02057 1.00340 3.12009 3.13591 -1.04893 1.03702 -1.05935 1.03899 3.12494 1.05135 -3.13349 -1.04755 -2.48910 0.67944 -0.31955 2.84899 1.72473 -1.38992 -3.10524 0.03870 0.01006 -3.12919 3.10979 -0.04095 -0.00506 3.12738 -0.00775 3.14157 3.13149 -0.00236 -0.00225 3.14067 -3.13458 0.00834 0.00031 -3.13631 3.13415 -0.00247 0.00465 3.14127 -3.13827 -0.00165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000008 0.008927 0.002462 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.071989e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 3 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 2 3 4 6 8 9 7 25 26 11 27 8 9 10 18 19 20 21 22 23 24 12 28 29 13 14 15 30 16 31 17 32 17 33 34 1.7453 1.7431 1.5796 1.7368 1.4862 1.4888 1.4836 1.0271 1.0271 1.4823 1.0252 1.5554 1.5553 1.5487 1.1068 1.1042 1.1042 1.1069 1.1035 1.1062 1.1062 1.5257 1.1093 1.1084 1.4171 1.4179 1.4136 1.0972 1.4124 1.0958 1.4137 1.0958 1.4148 1.096 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 7 7 25 1 1 11 5 5 5 8 8 9 2 2 2 7 7 18 3 3 3 7 7 20 7 7 7 22 22 23 6 6 6 12 12 28 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 6 4 6 6 8 9 25 26 26 11 27 27 8 9 10 9 10 10 7 18 19 18 19 19 7 20 21 20 21 21 22 23 24 23 24 24 12 28 29 28 29 29 13 14 14 15 30 30 16 31 31 17 32 32 17 33 33 16 34 34 104.6053 111.4215 103.1639 113.7195 100.925 121.1807 116.1618 116.473 113.2837 113.279 110.7356 121.2715 115.629 115.6491 105.7389 105.5705 114.2482 108.3495 111.253 111.2864 112.4411 110.266 103.7109 109.235 111.3307 109.7474 112.837 103.5594 110.2179 111.3598 108.9518 109.8157 111.9047 110.2867 110.2159 107.9824 108.0469 108.2918 111.5571 111.7688 106.9183 109.5768 110.1363 106.7359 119.7222 121.3411 118.9189 120.6559 119.5932 119.7508 120.5222 119.1247 120.351 120.0946 119.834 120.0699 120.2411 119.8123 119.9466 119.5648 120.2122 120.2225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 6 2 4 6 2 2 3 3 4 4 1 1 1 1 1 1 25 25 25 26 26 26 1 1 1 27 27 27 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 6 6 28 28 29 29 11 11 14 14 11 11 13 13 12 12 30 30 12 12 31 31 13 13 32 32 14 14 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 2 2 3 3 3 6 6 6 6 6 6 8 8 8 9 9 9 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 8 8 9 9 9 11 27 11 27 11 27 7 18 19 7 20 21 8 9 10 8 9 10 12 28 29 12 28 29 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 22 23 24 22 23 24 22 23 24 13 14 13 14 13 14 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 -38.5922 -161.875 66.6016 37.7771 159.5625 -69.0798 62.419 -149.0351 170.4113 -41.0429 -63.0283 85.5176 55.0959 -67.0755 175.4844 -53.5144 -174.0516 68.5334 -58.2814 -172.9939 64.4015 174.5078 59.7953 -62.8093 -157.9651 78.9625 -37.4972 53.4949 -69.5775 173.9629 -177.7546 -55.0012 66.3594 -64.9685 57.7849 179.1455 57.6737 -179.5729 -58.2123 177.0282 -67.0049 54.2707 64.13 -179.9031 -58.6275 -58.4919 57.475 178.7506 179.6574 -60.1183 59.3998 -60.7123 59.512 179.0301 60.2218 -179.5539 -60.0357 -142.6553 38.894 -18.3423 163.207 98.782 -79.6687 -177.9116 2.2214 0.5767 -179.2903 178.1749 -2.3467 -0.2879 179.1905 -0.4455 179.998 179.4213 -0.1352 -0.1325 179.9456 -179.6045 0.4737 0.0179 -179.697 179.5734 -0.1415 0.2689 179.9838 -179.8093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.10306099999985 AuxInfo=1/0/N:10,17,15,16,13,14,11,8,9,12,7,5,6,4,2,3,1/E:(3,4)(5,6)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,14.1,17.4/rA:34P4OOO1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5;s2s7;s3s7;s7;s6;s11;s12;s12;s13;s14;s15s16;s8;s8;s9;s9;s10;s10;s10;s5;s5;s6;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.655738 0.000000 1.657874 2.635319 0.000000 1.469131 2.591468 2.615140 0.000000 4.388316 3.735619 3.739382 5.742555 0.000000 1.752567 2.687824 2.658870 2.770744 4.665354 0.000000 3.066583 2.474195 2.488643 4.329351 1.493569 3.757170 0.000000 2.621000 1.441162 2.958667 3.875298 2.443780 3.118957 1.554689 0.000000 2.632584 2.957467 1.441074 3.894354 2.438753 3.127757 1.554849 2.532667 0.000000 3.675321 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 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0.16368 0.16579 0.58405 0.62320 0.55398 0.30701 0.12723 0.28739 1.13231 0.85941 0.93110 0.94552 1.27381 1.03139 1.14843 0.47970 0.26802 0.39161 1.13231 0.85942 0.93008 0.94540 1.23968 1.03770 1.17797 0.45316 0.27747 0.41762 1.13253 0.85913 0.95911 0.98550 1.20128 1.02040 1.18148 0.47065 0.30861 0.46255 1.15938 0.83099 0.83886 0.81556 1.17116 0.93123 0.95921 0.48097 0.22956 0.15417 1.15939 0.83098 0.81807 0.85811 0.92230 1.16743 0.95571 0.22843 0.52500 0.25089 1.17441 0.81406 0.73554 0.46664 0.87971 0.79031 0.87605 0.00760 -0.00496 0.06715 1.17440 0.81403 0.74476 0.63989 0.94980 0.69793 0.94320 0.16158 0.07926 0.16897 1.17441 0.81404 0.74519 0.63545 0.96157 0.69979 0.92785 0.19752 0.08020 0.13851 1.17421 0.81428 0.72525 0.68204 0.87094 0.93412 0.92441 0.14056 0.22809 0.20310 1.17430 0.81418 0.72535 0.70953 0.82742 0.93632 0.87588 0.04844 0.19795 0.14406 1.17437 0.81396 0.75582 0.38123 0.90061 0.92197 0.77670 -0.14097 -0.22420 0.20505 1.17437 0.81403 0.75336 0.54312 0.91358 0.94383 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.10306099999985 AuxInfo=1/0/N:10,17,15,16,13,14,11,8,9,12,7,5,6,4,2,3,1/E:(3,4)(5,6)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,14.1,17.4/rA:34P4OOO1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5;s2s7;s3s7;s7;s6;s11;s12;s12;s13;s14;s15s16;s8;s8;s9;s9;s10;s10;s10;s5;s5;s6;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.745311 0.000000 1.743084 2.760199 0.000000 1.579592 2.748634 2.783627 0.000000 4.508315 3.771319 3.774846 5.897838 0.000000 1.736801 2.728231 2.683719 2.890044 4.878196 0.000000 3.172246 2.528465 2.536322 4.464451 1.483591 3.907272 0.000000 2.746335 1.486230 3.028801 4.066422 2.423280 3.265897 1.555423 0.000000 2.751078 3.029014 1.488777 4.090712 2.420517 3.247519 1.555342 2.522227 0.000000 3.692116 3.009048 3.026609 4.543119 2.546878 4.919009 1.548662 2.562036 2.562480 0.000000 2.808269 3.306212 4.105694 3.595511 5.823667 1.482281 4.960592 3.930549 4.582935 5.985903 0.000000 4.097757 4.435985 5.070125 5.067505 6.170607 2.487288 5.636200 4.641138 5.218666 6.892225 1.525650 0.000000 5.306003 5.703529 6.365085 6.044204 7.566964 3.715074 7.049423 6.007319 6.604824 8.280783 2.545542 1.417143 0.000000 4.489849 4.617857 5.069359 5.758813 5.406631 2.941418 5.194546 4.360977 4.815661 6.621545 2.566787 1.417905 2.441741 0.000000 6.536665 6.844249 7.429255 7.392182 8.217474 4.880312 7.919251 6.926675 7.476127 9.261538 3.851130 2.459520 1.413557 2.823686 0.000000 5.890518 5.968249 6.350074 7.158257 6.281840 4.316936 6.321811 5.557807 5.950313 7.810783 3.863283 2.457529 2.820614 1.412385 2.444184 0.000000 6.786991 6.960595 7.426865 7.878829 7.659469 5.126649 7.609290 6.740153 7.199501 9.058690 4.370189 2.845042 2.449679 2.451367 1.413742 1.414781 0.000000 3.038076 2.138575 3.365340 4.509393 2.610234 2.920610 2.186025 1.106818 2.726392 3.514166 3.431427 3.823729 5.195672 3.347739 5.990032 4.480488 5.697404 0.000000 3.645891 2.050841 4.039193 4.773677 2.736099 4.224540 2.210862 1.104151 3.501411 2.814171 4.654979 5.321754 6.618307 5.033655 7.492137 6.136703 7.287812 1.808321 0.000000 3.645853 4.032769 2.050953 4.800491 2.738821 4.198459 2.211160 3.501694 1.104151 2.809447 5.594783 6.183485 7.544382 5.713288 8.362949 6.752510 8.020475 3.750983 4.377789 0.000000 3.056279 3.381053 2.140230 4.544682 2.596392 2.916204 2.182307 2.729076 1.106863 3.512040 4.160866 4.503621 5.872496 3.916569 6.612768 4.952919 6.228178 2.464318 3.748166 1.809115 0.000000 3.160101 2.701016 2.715794 3.689326 3.500128 4.657276 2.211597 2.840589 2.837286 1.103500 5.716339 6.817150 8.154532 6.771252 9.254806 8.059998 9.217317 3.849407 3.180917 3.166808 3.849031 0.000000 4.426028 3.353126 4.041882 5.211285 2.822585 5.628332 2.193138 2.807457 3.523934 1.106162 6.519232 7.400684 8.770058 7.109608 9.726021 8.258179 9.502839 3.813487 2.607209 3.826443 4.352084 1.787456 0.000000 4.433555 4.028300 3.379684 5.231547 2.816110 5.625041 2.192260 3.523053 2.811204 1.106200 6.819552 7.672431 9.073756 7.316963 10.013719 8.451344 9.740969 4.354504 3.827096 2.605990 3.810764 1.788217 1.793144 0.000000 5.111367 4.056050 4.603128 6.444460 1.027076 5.523231 2.112005 2.643717 3.356087 2.848052 6.299451 6.626169 7.992193 5.855035 8.609754 6.671316 8.030097 2.899430 2.522418 3.718106 3.536396 3.849435 2.710724 3.217284 0.000000 5.118782 4.599040 4.069377 6.457436 1.027134 5.528319 2.111996 3.359527 2.652350 2.836346 6.601665 6.925111 8.319673 6.108278 8.931794 6.915272 8.313683 3.556601 3.711197 2.537081 2.901543 3.838349 3.208722 2.690288 1.690240 0.000000 2.368088 3.616777 2.774954 3.387296 5.221403 1.025196 4.350145 4.002127 3.349376 5.399506 2.136294 2.736876 3.835363 3.068061 4.881480 4.299866 5.075692 3.591957 5.033413 4.123225 2.882559 5.171042 6.224955 5.948783 5.987539 5.726399 0.000000 3.239269 3.988114 4.647782 3.551827 6.820334 2.155786 5.844475 4.854170 5.378270 6.726258 1.109329 2.166195 2.631529 3.453259 4.038465 4.614616 4.852270 4.476933 5.557234 6.337455 5.042791 6.307335 7.286596 7.548701 7.316105 7.570257 2.591272 0.000000 2.855672 2.774033 4.335568 3.602147 5.626548 2.093287 4.749197 3.473262 4.724729 5.673480 1.108373 2.172639 3.130461 3.015284 4.375562 4.293470 4.848806 3.092691 3.986037 5.803713 4.437327 5.408405 6.038856 6.619252 5.941196 6.505617 2.997306 1.779670 0.000000 5.471334 5.973969 6.700873 5.927892 8.278600 4.028810 7.604570 6.517074 7.151211 8.710825 2.740955 2.178978 1.097221 3.436985 2.177458 3.917801 3.441847 5.834236 7.111655 8.101353 6.532111 8.453120 9.202807 9.535882 8.705299 9.048999 4.186850 2.376194 3.283566 0.000000 3.955274 3.962107 4.299496 5.389880 4.321191 2.649239 4.171171 3.474902 3.841351 5.643149 2.766867 2.173422 3.432350 1.095822 3.919472 2.181690 3.445980 2.436059 4.207307 4.734233 2.930181 5.887369 6.143566 6.297919 4.810350 5.012583 2.838452 3.804556 3.077651 4.338953 0.000000 7.465413 7.811104 8.419257 8.197922 9.310458 5.827459 8.992120 7.968795 8.535015 10.310905 4.721688 3.449127 2.177152 3.919432 1.095765 3.439112 2.179856 7.053184 8.507460 9.416534 7.682296 10.263992 10.768764 11.075817 9.690149 10.027494 5.802917 4.718288 5.226734 2.503162 5.015198 0.000000 6.440832 6.408765 6.669272 7.822556 6.065490 4.976977 6.358040 5.755288 6.037160 7.892887 4.740997 3.447835 3.916590 2.176046 3.438328 1.095986 2.179649 4.652747 6.287364 6.739525 4.990589 8.282092 8.309204 8.450137 6.421036 6.613842 4.920262 5.581074 5.105183 5.013771 2.510997 4.346587 0.000000 7.851774 7.990498 8.414883 8.967034 8.420750 6.191603 8.501675 7.677656 8.100311 9.984021 5.465818 3.940712 3.443529 3.444599 2.181303 2.182349 1.095671 6.606596 8.184049 8.870324 7.087092 10.202605 10.406887 10.633336 8.759028 9.031901 6.091882 5.926479 5.921817 4.347480 4.352417 2.514130 2.513407 0.000000 0.7352180 0.2350547 0.1957687 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= 205 205 205 206 206 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 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= 9870 NPrTT= 49235 LenC2= 8808 LenP2D= 28059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.02D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1104.17345649682 -1104.07472757529 0.098728921535 -1104.46055973056 -0.385832155276 -1104.61786630540 -0.157306574835 -1104.68007821641 -0.062211911008 -1104.68251802078 -0.002439804369 -1104.68308914000 -0.000571119223 -1104.68321835626 -0.000129216257 -1104.68322381134 -0.000005455089 -1104.68327758269 -0.000053771347 -1104.68327638038 0.000001202309 -1104.68327803168 -0.000001651299 -1104.68327805529 -0.000000023608 -1104.68327808737 -0.000000032083 -1104.68327808852 -0.000000001151 -1104.68327808866 -0.000000000140 -1104.68327808866 0.000000000005 -1104.68327809 17 1.101014241445e+03 -5.396395311155e+03 1.789152211171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28290093e-02 -2.14904731e+00 8.03515703e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 15 8 8 8 7 7 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 0.034615029 -0.072577892 0.016025875 -0.006057506 0.002953473 -0.025916628 -0.012560045 0.006047903 0.021934585 0.000499076 0.126930299 -0.006118347 0.006103961 0.007275270 0.000538651 0.006983532 0.005122754 0.000964033 0.003028677 -0.014558361 0.000948692 -0.006162052 -0.019998937 -0.013569313 -0.009684898 -0.019722016 0.013229298 -0.000872745 0.014220779 -0.000898720 0.002724189 -0.000460633 -0.011924669 -0.009436051 0.007562149 -0.003054148 0.000094089 0.005613554 -0.000090239 -0.005546072 -0.005620730 -0.000781554 0.009541087 0.005535297 0.001981884 -0.000466681 -0.010305881 0.000227443 0.009506859 -0.003858847 0.002279948 -0.003252291 -0.001126112 0.004136937 -0.001458772 -0.006338729 0.003455924 -0.000307831 -0.006741751 -0.003465830 -0.002348585 -0.002567137 -0.004512580 0.000565459 0.002819139 0.000099663 -0.001228251 -0.004810548 -0.006321140 -0.002891148 -0.004302545 0.006228677 -0.000451518 -0.003728866 -0.012658105 -0.004093072 -0.002915152 0.012211209 -0.007408705 -0.000187350 -0.005555234 -0.002087026 -0.005006955 0.002293846 -0.001452298 0.002084632 0.007199361 -0.001426601 0.004905217 -0.000327740 -0.003443646 -0.001647159 -0.000765954 0.003930223 0.002507837 0.000968573 0.000478346 -0.004901595 0.000081165 0.004565266 -0.002201108 0.001154439 0.126930299 0.016518902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1104.71286158573 -1104.71288015814 -0.000018572415 -1104.71287996219 0.000000195952 -1104.71288027572 -0.000000313528 -1104.71288028813 -0.000000012409 -1104.71288029143 -0.000000003304 -1104.71288029158 -0.000000000150 -1104.71288029162 -0.000000000038 -1104.71288029163 -0.000000000012 -1104.71288029 9 1.099862673297e+03 -5.369983800019e+03 1.776773829183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.507364 -18.794329 -18.793105 -18.741690 -14.022011 -13.997972 -9.965213 -9.964258 -9.963046 -9.949202 -9.925355 -9.914389 -9.914125 -9.913540 -9.913309 -9.911800 -9.891636 -6.476899 -4.693960 -4.692810 -4.692186 -0.975116 -0.928959 -0.883553 -0.838620 -0.832989 -0.782117 -0.707739 -0.698094 -0.681453 -0.639948 -0.635675 -0.624752 -0.572928 -0.553467 -0.537854 -0.511913 -0.483720 -0.474415 -0.453053 -0.449728 -0.444625 -0.429210 -0.423846 -0.416353 -0.407770 -0.400582 -0.383983 -0.376932 -0.375068 -0.371389 -0.362420 -0.345460 -0.338854 -0.336010 -0.326461 -0.321611 -0.310421 -0.307660 -0.279358 -0.263207 -0.249652 -0.248230 -0.244631 -0.234028 -0.231045 -0.213924 -0.204682 -0.053756 -0.046711 -0.038072 -0.006396 0.032072 0.042610 0.059086 0.075790 0.078498 0.082727 0.094858 0.100467 0.103678 0.108449 0.113123 0.120162 0.123589 0.127092 0.129162 0.133761 0.145172 0.150849 0.162219 0.164126 0.173958 0.176939 0.183086 0.187014 0.198190 0.202500 0.210415 0.212183 0.227868 0.230855 0.261694 0.265667 0.274130 0.278021 0.282836 0.291824 0.298204 0.305852 0.321044 0.332504 0.339156 0.339955 0.349424 0.355276 0.356237 0.360378 0.369042 0.384750 0.386669 0.394076 0.400131 0.403603 0.420706 0.423108 0.426794 0.432595 0.450955 0.458811 0.459844 0.479970 0.482454 0.490908 0.493066 0.516103 0.521692 0.559328 0.577814 0.596502 0.599139 0.618595 0.629649 0.635600 0.654441 0.669388 0.673048 0.702681 0.712682 0.739992 0.761897 0.777009 0.804283 0.818527 0.828517 0.866305 0.883555 0.895087 0.905436 0.911701 0.927084 0.932583 0.959328 0.970170 0.987456 1.000795 1.004921 1.020141 1.034438 1.055525 1.064788 1.084865 1.093480 1.100358 1.115714 1.135143 1.144152 1.158525 1.191653 1.228279 1.242168 1.251523 1.283348 1.319912 1.346572 1.387984 1.443370 1.475235 1.577240 1.598557 1.738546 4.640878 4.715555 4.747435 6.282536 22.299275 22.463519 22.523666 22.547448 22.572896 22.602408 22.615728 22.637837 22.646870 22.677317 22.772765 31.453140 31.477391 41.451465 41.505927 41.543311 166.642796 106.133319 29.117564 29.117498 29.118402 22.047617 22.049038 15.958186 15.957995 15.960676 15.958403 15.955641 15.956007 15.955742 15.955125 15.956332 15.954670 15.956166 15.608867 14.676074 14.673690 14.674974 2.405753 2.695057 2.688320 1.953404 1.801866 1.533262 1.719486 1.681892 1.608259 1.570699 1.624343 1.605380 1.899012 1.455079 1.461650 1.576460 1.493235 1.201636 1.342603 1.319749 1.396677 1.462377 1.541682 1.385898 1.297136 1.323090 1.277977 1.277701 1.297930 1.394045 1.412327 2.190699 1.766753 1.285928 1.080351 1.570364 1.506765 1.376067 2.186495 2.055373 2.227248 1.893191 2.193505 1.155143 1.490171 1.816277 1.691036 2.239172 1.370596 2.410495 2.587095 1.906280 2.124602 1.595905 1.275219 1.821185 1.525301 1.876255 1.570042 1.355276 1.390238 1.525067 1.259557 1.337162 1.285660 1.390070 1.272670 1.434051 1.551354 1.660689 1.609118 1.343622 1.461723 1.484234 1.144684 1.221352 1.262747 1.500592 1.292658 1.480428 1.181298 1.426467 1.497790 1.404720 1.254875 1.200924 1.649951 1.691946 1.904705 1.760501 1.423860 2.079186 1.687898 1.746863 2.176936 1.710187 1.832248 1.595104 2.145783 2.139213 1.834093 1.701664 1.870452 1.814858 1.967732 2.109937 2.249276 2.136373 2.482015 2.016384 2.042964 2.236319 2.002813 2.084737 2.099827 2.174851 2.323687 2.335990 2.071191 2.156941 3.320277 2.193566 2.252388 2.035575 2.137524 2.264466 2.481162 2.726728 2.412205 2.548035 2.654017 2.669618 2.833572 2.890307 2.837595 2.855176 2.938444 2.954064 2.985078 2.882941 3.175385 3.008771 2.973853 3.053848 3.035536 2.951189 2.938437 2.895914 2.905586 2.971758 2.770527 2.666890 2.679990 2.699490 2.667150 2.739057 2.739115 2.707645 3.097837 2.999291 2.966056 2.922264 2.796826 2.889667 3.356535 3.451633 2.971966 4.868297 4.771979 5.363734 11.458340 11.493064 11.538929 25.436182 57.409059 57.416417 57.410517 57.406139 57.398155 57.399883 57.395072 57.377683 57.386107 57.396086 57.381447 80.074241 80.071914 105.850119 105.847252 105.842193 431.490993 1.099862673297D+03 PT4697.200S Thu Mar 1 12:43:15 2018 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 P O O O N N 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 1.374603 -0.461307 -0.470802 -0.581220 -0.571085 -0.716302 0.193503 -0.373812 -0.374531 -0.697014 -0.453422 0.435466 -0.456306 -0.355572 -0.219017 -0.225713 -0.242741 0.254623 0.223871 0.222104 0.249190 0.257406 0.216534 0.216249 0.265285 0.265765 0.333976 0.247029 0.239780 0.247159 0.256656 0.232897 0.232004 0.234744 0.00000 -13.99797 -9.96521 -9.96426 -9.96305 -9.94920 -9.92536 -9.91439 -9.91413 -9.91354 -9.91331 -9.91180 -9.89164 -6.47690 -4.69396 -4.69281 -4.69219 -0.97512 -0.92896 -0.88355 -0.83862 -0.83299 -0.78212 -0.70774 -0.69809 -0.68145 -0.63995 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-0.06297 -0.02376 0.00319 0.00921 0.00957 -0.00452 -0.08892 -0.00297 -0.11587 -0.02198 -0.00122 -0.05796 0.01960 -0.00947 0.05753 -0.02497 0.03979 0.00437 0.00152 -0.00174 0.00319 0.00164 -0.00094 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74224 1.22732 0.95421 1.02681 1.02374 0.26518 1.82959 1.83239 1.82720 0.16577 0.16373 0.16638 0.55631 0.59965 0.52228 0.29668 0.14786 0.29920 1.13247 0.85930 0.94230 0.95072 1.30198 0.98245 1.10395 0.51706 0.27313 0.40917 1.13247 0.85931 0.94164 0.95152 1.24612 0.98516 1.15817 0.48389 0.27887 0.44424 1.13274 0.85899 0.97188 1.00016 1.19307 0.94476 1.17040 0.47787 0.34224 0.47560 1.15932 0.83112 0.82882 0.80559 1.20219 0.90972 0.96137 0.52802 0.19485 0.17991 1.15926 0.83119 0.80657 0.83634 0.91491 1.20508 0.95981 0.22584 0.56123 0.26735 1.17443 0.81407 0.73551 0.46322 0.87951 0.78274 0.87505 0.02809 -0.01040 0.06724 1.17446 0.81400 0.74510 0.64357 0.94552 0.67617 0.94655 0.15283 0.06760 0.17678 1.17447 0.81402 0.74637 0.63602 0.97166 0.67200 0.92179 0.19998 0.07074 0.13347 1.17425 0.81430 0.72486 0.68940 0.85853 0.93569 0.91478 0.13371 0.23148 0.18966 1.17430 0.81421 0.72920 0.68219 0.82490 0.93239 0.88313 0.05625 0.17426 0.15393 1.17442 0.81401 0.75679 0.39410 0.90446 0.90238 0.77138 -0.16471 -0.21413 0.21094 1.17440 0.81407 0.75190 0.55747 0.91271 0.93134 0.76705 0.06831 0.21285 0.24722 1.17439 0.81402 0.75185 0.55311 0.94225 0.90453 0.76538 0.17236 0.04504 0.23867 1.17442 0.81415 0.75663 0.51878 0.93589 0.90915 0.75670 0.13456 -0.01802 0.23416 1.17442 0.81414 0.75614 0.52000 0.91296 0.93175 0.75784 -0.04506 0.15733 0.24283 1.17443 0.81418 0.75612 0.52961 0.92758 0.91383 0.75990 0.07656 0.04833 0.23839 0.51148 0.24917 0.51388 0.26024 0.51387 0.26170 0.51082 0.25393 0.50635 0.23508 0.50953 0.28392 0.50960 0.28484 0.50024 0.22613 0.50036 0.22622 0.48653 0.16976 0.51400 0.24349 0.50866 0.24129 0.51566 0.24866 0.51433 0.24102 0.51579 0.25519 0.51587 0.25627 0.51564 0.25362 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 P O O O N N 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 1.353457 -0.472537 -0.481380 -0.567720 -0.600914 -0.767572 0.190534 -0.342573 -0.340528 -0.666666 -0.424756 0.450372 -0.437312 -0.361587 -0.216429 -0.222343 -0.238911 0.239350 0.225883 0.224428 0.235247 0.258567 0.206552 0.205568 0.273632 0.273417 0.343716 0.242509 0.250051 0.235677 0.244650 0.229019 0.227856 0.230743 0.00000 5.84074661e-01 -2.32739634e+00 1.31258982e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4846 -5.9157 0.3336 6.1082 -96.7653 -116.2510 -110.0104 23.2261 0.9776 -0.1496 10.9102 -8.5754 -2.3348 23.2261 0.9776 -0.1496 91.1431 -98.4053 -15.8275 55.1912 -77.0187 -7.2417 7.5140 -20.6696 -7.2180 -5.3066 -5006.3338 -1647.5114 -439.3737 197.3382 -4.7997 197.9017 -1.9735 8.0806 11.1489 -1084.1353 -1039.7496 -314.3802 -40.3910 13.8085 60.1014 0 -1104.7128803 7.033E-9 1.277E-5 8.1114943,-6.3756263,-1.735868,17.2680232,0.726857,-0.1112479 C01 [X(C11H17N2O3P1)] 0.5840747 -2.3273963 0.131259 @ 0.000017702 -0.000038860 -0.000000865 0.000013004 -0.000035043 -0.000002595 -0.000018683 -0.000045927 0.000001841 -0.000016032 0.000054373 0.000013791 0.000025896 -0.000017462 0.000004838 -0.000018113 0.000017041 -0.000010398 -0.000011883 0.000018865 -0.000000908 0.000000653 0.000031777 -0.000006239 0.000003595 0.000042397 0.000001166 -0.000001793 0.000003606 -0.000000723 0.000008252 -0.000014141 -0.000015313 0.000009678 0.000015561 -0.000005739 -0.000008356 -0.000006429 0.000009289 0.000009956 -0.000008452 -0.000000784 -0.000005975 -0.000003979 0.000004513 -0.000001764 0.000005465 -0.000003511 0.000003689 0.000000189 0.000004576 0.000001416 -0.000003897 -0.000000127 -0.000000849 -0.000000012 0.000000165 0.000003961 -0.000003631 0.000001096 0.000001423 -0.000006888 0.000000265 0.000001529 -0.000004385 0.000000085 0.000002000 -0.000006302 -0.000000172 0.000000283 -0.000001740 -0.000001615 -0.000006352 -0.000008345 -0.000011887 -0.000012935 -0.000006754 0.000005801 0.000008157 0.000012017 0.000000676 -0.000004381 0.000000931 0.000003494 -0.000000573 -0.000001049 0.000006254 0.000000610 0.000001931 -0.000001125 -0.000005612 -0.000001617 0.000003660 0.000000778 0.000004328 0.000000462 0.000000050 0.000001813 -0.000000893 0.000000671 0.000004625 0.000000920 239.10306099999985 AuxInfo=1/0/N:10,17,15,16,13,14,11,8,9,12,7,5,6,4,2,3,1/E:(3,4)(5,6)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,14.1,17.4/rA:34P4OOO1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5;s2s7;s3s7;s7;s6;s11;s12;s12;s13;s14;s15s16;s8;s8;s9;s9;s10;s10;s10;s5;s5;s6;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000268441 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H17N2O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.10306099999985 0 1 AuxInfo=1/0/N:10,17,15,16,13,14,11,8,9,12,7,5,6,4,2,3,1/E:(3,4)(5,6)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,14.1,17.4/rA:34P4OOO1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5;s2s7;s3s7;s7;s6;s11;s12;s12;s13;s14;s15s16;s8;s8;s9;s9;s10;s10;s10;s5;s5;s6;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18713.inp" -scrdir="/scratch/" chk=000268441-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 000268441 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 31 16 16 16 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000054 0.000013 0.018040 0.007158 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.826103e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1388.6344237245 212 488 212 68 68 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 0 239.10306099999985 AuxInfo=1/0/N:10,17,15,16,13,14,11,8,9,12,7,5,6,4,2,3,1/E:(3,4)(5,6)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,14.1,17.4/rA:34P4OOO1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5;s2s7;s3s7;s7;s6;s11;s12;s12;s13;s14;s15s16;s8;s8;s9;s9;s10;s10;s10;s5;s5;s6;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.745311 0.000000 1.743084 2.760199 0.000000 1.579592 2.748635 2.783627 0.000000 4.508315 3.771319 3.774846 5.897838 0.000000 1.736800 2.728231 2.683718 2.890045 4.878195 0.000000 3.172246 2.528465 2.536322 4.464451 1.483591 3.907272 0.000000 2.746334 1.486229 3.028800 4.066421 2.423280 3.265896 1.555423 0.000000 2.751078 3.029015 1.488777 4.090712 2.420518 3.247518 1.555342 2.522227 0.000000 3.692116 3.009048 3.026610 4.543120 2.546877 4.919009 1.548662 2.562036 2.562481 0.000000 2.808269 3.306212 4.105694 3.595512 5.823667 1.482282 4.960592 3.930549 4.582935 5.985903 0.000000 4.097757 4.435986 5.070126 5.067506 6.170608 2.487289 5.636201 4.641138 5.218667 6.892226 1.525651 0.000000 5.306003 5.703529 6.365085 6.044204 7.566964 3.715074 7.049423 6.007319 6.604824 8.280783 2.545542 1.417142 0.000000 4.489848 4.617857 5.069359 5.758813 5.406632 2.941418 5.194546 4.360977 4.815661 6.621546 2.566786 1.417905 2.441741 0.000000 6.536665 6.844249 7.429255 7.392182 8.217474 4.880312 7.919251 6.926674 7.476127 9.261538 3.851130 2.459519 1.413557 2.823686 0.000000 5.890518 5.968249 6.350074 7.158258 6.281841 4.316936 6.321811 5.557807 5.950313 7.810783 3.863283 2.457529 2.820614 1.412386 2.444184 0.000000 6.786990 6.960595 7.426865 7.878830 7.659470 5.126649 7.609290 6.740153 7.199501 9.058690 4.370189 2.845042 2.449679 2.451367 1.413743 1.414781 0.000000 3.038076 2.138575 3.365340 4.509393 2.610234 2.920611 2.186025 1.106818 2.726392 3.514166 3.431427 3.823729 5.195672 3.347739 5.990032 4.480488 5.697404 0.000000 3.645890 2.050840 4.039193 4.773676 2.736099 4.224539 2.210863 1.104151 3.501411 2.814171 4.654979 5.321754 6.618307 5.033655 7.492137 6.136703 7.287812 1.808321 0.000000 3.645853 4.032768 2.050952 4.800490 2.738821 4.198458 2.211159 3.501694 1.104150 2.809447 5.594782 6.183486 7.544381 5.713288 8.362949 6.752509 8.020475 3.750983 4.377789 0.000000 3.056279 3.381053 2.140229 4.544682 2.596392 2.916204 2.182307 2.729076 1.106863 3.512040 4.160867 4.503622 5.872496 3.916569 6.612769 4.952919 6.228179 2.464319 3.748166 1.809115 0.000000 3.160101 2.701015 2.715794 3.689326 3.500127 4.657276 2.211596 2.840588 2.837286 1.103500 5.716338 6.817150 8.154532 6.771251 9.254805 8.059998 9.217316 3.849407 3.180917 3.166807 3.849030 0.000000 4.426029 3.353126 4.041882 5.211286 2.822585 5.628332 2.193139 2.807458 3.523935 1.106162 6.519233 7.400685 8.770058 7.109608 9.726022 8.258180 9.502840 3.813487 2.607210 3.826443 4.352085 1.787457 0.000000 4.433555 4.028300 3.379683 5.231546 2.816110 5.625041 2.192260 3.523053 2.811204 1.106199 6.819552 7.672431 9.073756 7.316963 10.013719 8.451344 9.740970 4.354504 3.827096 2.605991 3.810764 1.788216 1.793144 0.000000 5.111367 4.056050 4.603128 6.444460 1.027076 5.523231 2.112005 2.643717 3.356088 2.848051 6.299450 6.626168 7.992193 5.855035 8.609754 6.671316 8.030097 2.899430 2.522418 3.718106 3.536396 3.849435 2.710723 3.217284 0.000000 5.118781 4.599040 4.069376 6.457436 1.027135 5.528319 2.111996 3.359528 2.652350 2.836345 6.601664 6.925111 8.319673 6.108278 8.931794 6.915272 8.313683 3.556601 3.711198 2.537081 2.901542 3.838348 3.208722 2.690288 1.690240 0.000000 2.368088 3.616778 2.774955 3.387297 5.221403 1.025196 4.350146 4.002127 3.349376 5.399507 2.136294 2.736877 3.835362 3.068061 4.881480 4.299866 5.075693 3.591958 5.033413 4.123225 2.882560 5.171042 6.224956 5.948784 5.987539 5.726399 0.000000 3.239268 3.988114 4.647782 3.551827 6.820334 2.155787 5.844475 4.854169 5.378271 6.726259 1.109330 2.166196 2.631530 3.453259 4.038466 4.614617 4.852271 4.476933 5.557234 6.337455 5.042792 6.307334 7.286596 7.548701 7.316105 7.570257 2.591272 0.000000 2.855672 2.774034 4.335568 3.602148 5.626549 2.093288 4.749197 3.473262 4.724730 5.673481 1.108374 2.172640 3.130461 3.015284 4.375562 4.293470 4.848806 3.092692 3.986036 5.803713 4.437328 5.408405 6.038856 6.619252 5.941196 6.505617 2.997306 1.779670 0.000000 5.471333 5.973970 6.700873 5.927893 8.278601 4.028810 7.604570 6.517073 7.151212 8.710826 2.740955 2.178977 1.097221 3.436984 2.177457 3.917801 3.441846 5.834236 7.111654 8.101352 6.532111 8.453120 9.202807 9.535882 8.705299 9.048999 4.186850 2.376194 3.283566 0.000000 3.955273 3.962106 4.299496 5.389879 4.321191 2.649238 4.171170 3.474901 3.841351 5.643149 2.766866 2.173422 3.432349 1.095823 3.919472 2.181691 3.445980 2.436059 4.207307 4.734232 2.930180 5.887368 6.143566 6.297919 4.810349 5.012583 2.838451 3.804557 3.077651 4.338953 0.000000 7.465412 7.811104 8.419258 8.197923 9.310459 5.827460 8.992120 7.968795 8.535015 10.310905 4.721688 3.449127 2.177152 3.919431 1.095765 3.439112 2.179856 7.053185 8.507460 9.416534 7.682296 10.263991 10.768764 11.075818 9.690149 10.027494 5.802916 4.718288 5.226734 2.503161 5.015198 0.000000 6.440831 6.408764 6.669272 7.822557 6.065491 4.976977 6.358040 5.755288 6.037160 7.892887 4.740997 3.447835 3.916590 2.176047 3.438329 1.095986 2.179649 4.652747 6.287364 6.739524 4.990589 8.282092 8.309205 8.450137 6.421035 6.613842 4.920262 5.581075 5.105183 5.013771 2.510998 4.346587 0.000000 7.851773 7.990498 8.414883 8.967034 8.420750 6.191603 8.501675 7.677656 8.100311 9.984021 5.465818 3.940712 3.443529 3.444598 2.181304 2.182349 1.095671 6.606596 8.184049 8.870324 7.087092 10.202604 10.406887 10.633336 8.759027 9.031901 6.091882 5.926480 5.921817 4.347480 4.352417 2.514130 2.513407 0.000000 C11H17N2O3P 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 0 239.10306099999985 AuxInfo=1/0/N:10,17,15,16,13,14,11,8,9,12,7,5,6,4,2,3,1/E:(3,4)(5,6)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,14.1,17.4/rA:34P4OOO1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5;s2s7;s3s7;s7;s6;s11;s12;s12;s13;s14;s15s16;s8;s8;s9;s9;s10;s10;s10;s5;s5;s6;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7352181 0.2350546 0.1957687 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= 9870 NPrTT= 49235 LenC2= 8808 LenP2D= 28059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.02D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1104.19872917340 -1103.88028441573 0.318444757667 -1104.32135658407 -0.441072168333 -1103.60732335545 0.714033228614 -1104.69425653472 -1.086933179264 -1104.70816095505 -0.013904420333 -1104.71249687859 -0.004335923544 -1104.71269557439 -0.000198695799 -1104.71273560602 -0.000040031631 -1104.71274122342 -0.000005617397 -1104.71287952003 -0.000138296608 -1104.71287500244 0.000004517584 -1104.71288025352 -0.000005251076 -1104.71288027114 -0.000000017617 -1104.71288032658 -0.000000055444 -1104.71288032766 -0.000000001074 -1104.71288032781 -0.000000000154 -1104.71288032786 -0.000000000050 -1104.71288032783 0.000000000031 -1104.71288033 19 1.099862675701e+03 -5.369983820845e+03 1.776773841092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736112. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.79D-15 1.00D-09 XBig12= 2.83D+02 6.61D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.79D-15 1.00D-09 XBig12= 7.65D+01 2.09D+00. 102 vectors produced by pass 2 Test12= 9.79D-15 1.00D-09 XBig12= 2.67D-01 6.67D-02. 102 vectors produced by pass 3 Test12= 9.79D-15 1.00D-09 XBig12= 6.28D-05 7.24D-04. 68 vectors produced by pass 4 Test12= 9.79D-15 1.00D-09 XBig12= 1.37D-08 1.55D-05. 7 vectors produced by pass 5 Test12= 9.79D-15 1.00D-09 XBig12= 1.50D-12 1.11D-07. 2 vectors produced by pass 6 Test12= 9.79D-15 1.00D-09 XBig12= 5.46D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 485 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.269 -2.396 172.047 0.579 8.268 106.648 305.519 -12.645 340.519 3.501 25.545 191.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2283.700S Thu Mar 1 12:54:29 2018 -76.50736 -18.79433 -18.79311 -18.74169 -14.02201 -13.99797 -9.96521 -9.96426 -9.96305 -9.94920 -9.92536 -9.91439 -9.91413 -9.91354 -9.91331 -9.91180 -9.89164 -6.47690 -4.69396 -4.69281 -4.69219 -0.97512 -0.92896 -0.88355 -0.83862 -0.83299 -0.78212 -0.70774 -0.69809 -0.68145 -0.63995 -0.63568 -0.62475 -0.57293 -0.55347 -0.53785 -0.51191 -0.48372 -0.47442 -0.45305 -0.44973 -0.44463 -0.42921 -0.42385 -0.41635 -0.40777 -0.40058 -0.38398 -0.37693 -0.37507 -0.37139 -0.36242 -0.34546 -0.33885 -0.33601 -0.32646 -0.32161 -0.31042 -0.30766 -0.27936 -0.26321 -0.24965 -0.24823 -0.24463 -0.23403 -0.23105 -0.21392 -0.20468 -0.05376 -0.04671 -0.03807 -0.00640 0.03207 0.04261 0.05909 0.07579 0.07850 0.08273 0.09486 0.10047 0.10368 0.10845 0.11312 0.12016 0.12359 0.12709 0.12916 0.13376 0.14517 0.15085 0.16222 0.16413 0.17396 0.17694 0.18309 0.18701 0.19819 0.20250 0.21041 0.21218 0.22787 0.23086 0.26169 0.26567 0.27413 0.27802 0.28284 0.29182 0.29820 0.30585 0.32104 0.33250 0.33916 0.33996 0.34942 0.35528 0.35624 0.36038 0.36904 0.38475 0.38667 0.39408 0.40013 0.40360 0.42071 0.42311 0.42679 0.43260 0.45096 0.45881 0.45984 0.47997 0.48245 0.49091 0.49307 0.51610 0.52169 0.55933 0.57781 0.59650 0.59914 0.61859 0.62965 0.63560 0.65444 0.66939 0.67305 0.70268 0.71268 0.73999 0.76190 0.77701 0.80428 0.81853 0.82852 0.86631 0.88355 0.89509 0.90544 0.91170 0.92708 0.93258 0.95933 0.97017 0.98746 1.00079 1.00492 1.02014 1.03444 1.05552 1.06479 1.08486 1.09348 1.10036 1.11571 1.13514 1.14415 1.15852 1.19165 1.22828 1.24217 1.25152 1.28335 1.31991 1.34657 1.38798 1.44337 1.47523 1.57724 1.59856 1.73855 4.64088 4.71556 4.74743 6.28254 22.29927 22.46352 22.52367 22.54745 22.57290 22.60241 22.61573 22.63784 22.64687 22.67732 22.77276 31.45314 31.47739 41.45146 41.50593 41.54331 166.64280 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 P O O O N N 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 1.353460 -0.472537 -0.481381 -0.567723 -0.600912 -0.767571 0.190528 -0.342573 -0.340527 -0.666663 -0.424754 0.450368 -0.437312 -0.361585 -0.216431 -0.222341 -0.238910 0.239350 0.225883 0.224429 0.235247 0.258566 0.206552 0.205567 0.273632 0.273418 0.343716 0.242509 0.250051 0.235676 0.244649 0.229020 0.227855 0.230742 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 P O O O N N C C C C C C C C C C C 1.353460 -0.472537 -0.481381 -0.567723 -0.053862 -0.423855 0.190528 0.122660 0.119149 0.004022 0.067806 0.450368 -0.201636 -0.116935 0.012589 0.005513 -0.008168 0.00000 -5.83548560e-01 2.32787670e+00 1.24935870e-01 1.98269153e+02 -2.39590346e+00 1.72046764e+02 5.79366742e-01 8.26812017e+00 1.06648326e+02 -9.8248 -4.7596 -0.0015 0.0001 0.0005 3.3849 18.3423 33.3608 34.0896 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 18.2139 33.1925 34.0728 72.8714 82.1288 130.1205 163.3698 176.9869 186.9963 212.8629 226.5102 240.9323 259.6597 271.6472 287.6545 340.9941 383.1577 396.5291 402.5286 407.6412 412.7856 425.2542 448.7598 476.3450 528.8585 551.8757 584.5952 616.5235 632.6243 663.2458 668.8309 704.2518 746.5348 755.4541 795.7393 819.5612 856.7825 909.5339 912.8578 915.6310 932.0389 946.6374 975.0620 980.2129 989.0384 992.2147 999.2875 1000.5068 1024.8835 1065.6203 1068.7831 1082.9814 1099.3411 1138.3220 1171.4269 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1.1025 1.1051 1.1079 1.0983 1.0868 1.0863 1.0912 1.0959 1.1015 1.0450 1.0756 1.0966 0.0009 0.0026 0.0027 0.0150 0.0144 0.0379 0.0823 0.0422 0.0290 0.0328 0.1001 0.1262 0.1029 0.2278 0.2202 0.2122 0.5232 0.3224 0.2475 0.2780 0.2308 0.4176 0.5708 0.3974 0.2734 1.0139 0.7392 1.4204 1.4040 0.3761 2.1619 0.6078 0.5054 1.2485 1.6968 1.4641 0.5397 1.2324 0.7539 0.9977 0.7194 1.4990 3.5133 0.8107 1.6584 1.3349 1.0733 0.8701 1.3591 2.4436 0.9041 2.1643 2.3414 1.4781 0.8588 0.9194 0.9198 1.9098 1.4132 1.3242 1.6632 1.3676 1.5829 1.6855 1.4550 1.4241 5.1495 1.4053 1.4797 2.5798 1.3262 1.3209 1.3928 1.3623 1.8535 1.9542 9.1370 9.3552 1.7450 5.4786 5.4176 5.6014 5.6225 5.8887 6.1224 6.1661 6.1920 6.1905 6.2278 6.2536 6.3325 6.4031 6.4995 7.2505 7.8428 8.1574 0.9225 1.4161 1.7104 0.7119 0.6336 0.6879 4.5139 1.6071 0.4265 26.8299 7.4157 17.4040 4.4979 5.1767 5.0779 6.9808 80.8747 7.0616 0.1678 0.6940 11.2751 0.4662 4.5417 20.7407 61.3402 14.7425 6.0617 0.0801 62.0595 219.7990 99.6866 28.4639 91.7571 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