Gaussian 09 GINC-KIMIK2025 CBGUSER 000272023 EM64L-G09RevD.01 15-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 206.1332999999999 0 1 AuxInfo=1/0/N:16,15,14,13,12,11,10,8,7,5,6,9,4,2,3,1/CRV:2.3,3.3,5.3,6.3,9.3,12.3,14.1,15.1/rA:33OO1O1NCCC3CC3CC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s2s5;s7;s3s4s6;s8;s10;s11;s12;s13;s14;s15;s5;s6;s8;s8;s10;s10;s11;s4;s4;s12;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20184.inp" -scrdir="/scratch/" chk=000272023.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272023 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 16 5 6 7 9 9 24 25 6 7 17 9 18 8 10 19 20 11 21 22 12 23 13 26 14 27 28 15 29 16 30 31 32 33 1.4568 1.4598 1.2069 1.2145 1.3915 1.0077 1.0093 1.5027 1.5218 1.098 1.518 1.1011 1.5099 1.5346 1.1124 1.1123 1.5009 1.1101 1.1124 1.3362 1.0913 1.5007 1.0914 1.5023 1.1148 1.1108 1.3368 1.09 1.4912 1.0921 1.0972 1.102 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 24 1 1 6 6 7 1 1 5 5 9 2 2 5 7 7 7 10 10 19 3 3 4 8 8 8 11 11 21 10 10 12 11 11 13 12 12 12 14 14 27 13 13 15 14 14 16 15 15 15 31 31 32 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 24 25 25 7 17 7 17 17 9 18 9 18 18 5 8 8 10 19 20 19 20 20 4 6 6 11 21 22 21 22 22 12 23 23 13 26 26 14 27 28 27 28 28 15 29 29 16 30 30 31 32 33 32 33 33 124.1438 119.5073 116.2575 115.6704 114.0057 120.0507 120.6307 114.8138 115.8569 113.9952 121.7485 120.488 113.6241 120.949 122.9899 116.0567 113.3738 108.7513 108.8109 110.1527 109.9851 105.4504 120.8898 123.7718 115.2969 111.7835 109.8566 109.0727 111.556 109.2373 105.092 123.0768 114.7442 122.1749 123.2385 122.098 114.6635 110.8997 109.2509 111.2811 109.1097 111.2513 104.8403 123.1342 114.78 122.0781 123.6317 121.8375 114.5198 113.416 110.3531 111.6266 106.581 107.9369 106.5724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 25 25 7 7 17 17 1 1 6 6 17 17 1 1 5 5 18 18 2 2 2 5 5 5 7 7 7 19 19 19 20 20 20 8 8 21 21 22 22 10 10 23 23 11 11 11 26 26 26 12 12 27 27 28 28 13 13 29 29 14 14 14 30 30 30 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 9 9 9 9 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 3 6 3 6 9 18 9 18 2 8 2 8 2 8 3 4 3 4 3 4 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 12 23 12 23 12 23 13 26 13 26 14 27 28 14 27 28 15 29 15 29 15 29 16 30 16 30 31 32 33 31 32 33 176.7593 -0.9826 0.3726 -177.3694 153.2585 -2.4098 -1.7029 -157.3712 -96.5768 84.1618 -28.9368 151.8018 127.4089 -51.8524 71.67 -110.6611 139.6238 -42.7073 -63.177 114.4919 -127.6458 -4.752 109.6322 51.599 174.4928 -71.123 42.9461 -81.456 163.8501 -79.1709 156.4269 41.733 165.0166 40.6144 -74.0795 -128.0467 51.2277 -4.5997 174.6747 111.145 -69.5806 178.1809 -1.7891 -1.0406 178.9895 -129.0493 110.6494 -4.6391 50.9227 -69.3786 175.3329 120.7433 -60.2466 -118.8715 60.1387 -3.6839 175.3262 177.8429 -0.8786 -1.0965 -179.8179 8.2553 -111.2394 130.4447 -172.9386 67.5667 -50.7491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 198 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7831 LenP2D= 25648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.25D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00226 0.00313 0.00506 0.00630 0.00789 0.00984 0.01409 0.01654 0.01681 0.01757 0.01863 0.02124 0.02240 0.02631 0.02760 0.03077 0.03169 0.03659 0.03779 0.04413 0.04568 0.04945 0.05437 0.05670 0.06549 0.07094 0.07345 0.07509 0.08830 0.09264 0.10042 0.12084 0.12821 0.13264 0.13446 0.13870 0.15180 0.15370 0.15528 0.15982 0.15999 0.16002 0.16016 0.16087 0.16122 0.16209 0.16755 0.20938 0.21586 0.21928 0.21991 0.22351 0.22662 0.23092 0.24523 0.25166 0.26657 0.27701 0.28186 0.29254 0.30132 0.30484 0.31525 0.31931 0.32083 0.32231 0.32335 0.32353 0.32389 0.32519 0.32548 0.32610 0.33090 0.33559 0.33607 0.33792 0.33991 0.34134 0.34360 0.34602 0.34660 0.34799 0.36292 0.45486 0.46383 0.47311 0.50322 0.58200 0.60914 0.82508 0.83612 0.98873 RFO step: Lambda=-1.40739066D-07. 1 2 3 0.00176576 0.00000128 0.00000000 0.00000073 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.82690 2.82568 2.37753 2.38922 2.61349 1.93346 1.92779 2.86024 2.86118 2.07564 2.87012 2.07586 2.88489 2.95855 2.08654 2.09369 2.86694 2.09088 2.09562 2.56693 2.08189 2.87859 2.08219 2.87713 2.10012 2.09009 2.57217 2.08416 2.86167 2.08119 2.08844 2.09196 2.09304 2.12929 2.06422 2.08660 2.06111 1.98081 2.05553 2.02807 2.06539 2.03613 1.98257 2.06525 2.04541 2.06004 2.12836 2.13772 2.01463 1.94816 1.87786 1.92207 1.92307 1.90031 1.89160 2.15650 2.14191 1.98459 1.96405 1.92862 1.86589 1.91845 1.92367 1.85966 2.17995 2.02415 2.07901 2.17321 2.07992 2.03005 1.97271 1.90264 1.91185 1.88757 1.92305 1.86251 2.18222 2.02444 2.07630 2.18861 2.06658 2.02772 1.95159 1.93119 1.94801 1.87945 1.89298 1.85675 -3.04433 0.07740 0.01271 3.13444 2.55008 -0.09080 -0.05022 -2.69111 -0.23426 2.98097 0.96016 -2.10779 -2.73443 0.48080 -0.67763 2.48363 0.51184 -2.61008 -3.13468 0.02659 -1.98161 0.13025 2.18865 1.08591 -3.08542 -1.02702 0.91786 -1.23401 3.03220 -1.16745 2.96387 0.94689 3.04340 0.89153 -1.12545 -2.32032 0.80839 -0.16278 2.96593 1.88189 -1.27258 3.13328 -0.00985 0.00495 -3.13819 -2.36559 1.81802 -0.21404 0.77750 -1.32207 2.92905 1.90289 -1.26196 -2.27214 0.84619 -0.24245 2.87588 3.10469 -0.01069 -0.01301 -3.12839 0.02831 -2.06671 2.15237 -3.13897 1.04919 -1.01491 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0.00006 0.00002 0.00034 -0.00003 -0.00003 -0.00007 -0.00001 -0.00015 0.00021 -0.00004 -0.00005 0.00003 0.00001 0.00000 0.00004 -0.00003 0.00000 -0.00004 0.00011 -0.00004 -0.00001 0.00003 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00011 -0.00005 -0.00006 -0.00019 0.00000 -0.00055 0.00021 0.00039 -0.00010 -0.00008 -0.00002 -0.00029 0.00034 -0.00018 -0.00006 0.00021 -0.00037 0.00012 0.00028 -0.00010 -0.00011 0.00020 -0.00003 -0.00009 0.00012 0.00014 -0.00017 0.00004 0.00005 0.00001 -0.00009 -0.00007 0.00006 0.00001 -0.00007 0.00003 0.00005 0.00012 0.00000 -0.00009 -0.00006 -0.00001 0.00004 -0.00009 0.00012 -0.00002 0.00011 -0.00001 -0.00010 0.00010 -0.00009 0.00006 0.00000 -0.00005 -0.00003 0.00009 0.00006 0.00005 0.00002 0.00021 0.00006 -0.00002 -0.00017 -0.00059 -0.00008 -0.00108 -0.00057 -0.00091 -0.00039 0.00059 0.00062 0.00042 0.00044 0.00038 0.00041 0.00115 0.00088 0.00134 0.00063 0.00035 0.00082 -0.00027 -0.00031 -0.00014 -0.00011 -0.00016 0.00002 -0.00023 -0.00028 -0.00010 -0.00091 -0.00064 -0.00099 -0.00072 -0.00106 -0.00079 0.00034 0.00033 0.00006 0.00005 0.00229 0.00229 0.00229 0.00230 0.00229 0.00230 -0.00261 -0.00256 -0.00257 -0.00252 -0.00257 -0.00251 -0.00001 0.00019 -0.00007 0.00013 0.00028 0.00028 0.00033 0.00008 0.00008 0.00014 2.82656 2.82523 2.37764 2.38937 2.61335 1.93352 1.92781 2.86058 2.86115 2.07560 2.87005 2.07585 2.88474 2.95877 2.08650 2.09364 2.86697 2.09089 2.09562 2.56698 2.08186 2.87859 2.08215 2.87724 2.10008 2.09008 2.57220 2.08413 2.86167 2.08120 2.08843 2.09195 2.09303 2.12940 2.06417 2.08654 2.06091 1.98081 2.05499 2.02829 2.06578 2.03604 1.98249 2.06523 2.04512 2.06037 2.12818 2.13766 2.01484 1.94779 1.87798 1.92234 1.92297 1.90021 1.89180 2.15647 2.14182 1.98471 1.96420 1.92846 1.86593 1.91850 1.92368 1.85956 2.17988 2.02421 2.07902 2.17314 2.07994 2.03010 1.97283 1.90264 1.91176 1.88751 1.92304 1.86255 2.18213 2.02456 2.07627 2.18872 2.06657 2.02762 1.95169 1.93110 1.94807 1.87944 1.89293 1.85672 -3.04424 0.07746 0.01275 3.13445 2.55030 -0.09073 -0.05024 -2.69127 -0.23485 2.98090 0.95908 -2.10836 -2.73534 0.48040 -0.67704 2.48425 0.51225 -2.60964 -3.13429 0.02700 -1.98046 0.13112 2.18999 1.08654 -3.08507 -1.02620 0.91759 -1.23432 3.03206 -1.16756 2.96371 0.94690 3.04317 0.89125 -1.12555 -2.32123 0.80775 -0.16377 2.96521 1.88083 -1.27337 3.13362 -0.00952 0.00500 -3.13813 -2.36330 1.82031 -0.21175 0.77980 -1.31978 2.93135 1.90028 -1.26452 -2.27471 0.84368 -0.24502 2.87337 3.10468 -0.01050 -0.01307 -3.12826 0.02859 -2.06644 2.15271 -3.13889 1.04927 -1.01477 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000022 0.006689 0.001766 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.365698e-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 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 16 5 6 7 9 9 24 25 6 7 17 9 18 8 10 19 20 11 21 22 12 23 13 26 14 27 28 15 29 16 30 31 32 33 1.4959 1.4953 1.2581 1.2643 1.383 1.0231 1.0201 1.5136 1.5141 1.0984 1.5188 1.0985 1.5266 1.5656 1.1042 1.1079 1.5171 1.1064 1.109 1.3584 1.1017 1.5233 1.1018 1.5225 1.1113 1.106 1.3611 1.1029 1.5143 1.1013 1.1052 1.107 1.1076 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 24 1 1 6 6 7 1 1 5 5 9 2 2 5 7 7 7 10 10 19 3 3 4 8 8 8 11 11 21 10 10 12 11 11 13 12 12 12 14 14 27 13 13 15 14 14 16 15 15 15 31 31 32 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 24 25 25 7 17 7 17 17 9 18 9 18 18 5 8 8 10 19 20 19 20 20 4 6 6 11 21 22 21 22 22 12 23 23 13 26 26 14 27 28 27 28 28 15 29 29 16 30 30 31 32 33 32 33 33 121.9996 118.2709 119.5536 118.0927 113.492 117.7734 116.2 118.3379 116.6617 113.5928 118.3303 117.1934 118.0314 121.9463 122.4825 115.4301 111.6211 107.5932 110.1263 110.184 108.8798 108.3805 123.5586 122.7227 113.7085 112.5319 110.5021 106.9077 109.9192 110.2183 106.5505 124.902 115.9752 119.1188 124.516 119.1705 116.3135 113.0278 109.0134 109.5408 108.1499 110.1825 106.7142 125.0322 115.9918 118.963 125.398 118.4064 116.1799 111.818 110.6489 111.6127 107.6843 108.4599 106.3842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 25 25 7 7 17 17 1 1 6 6 17 17 1 1 5 5 18 18 2 2 2 5 5 5 7 7 7 19 19 19 20 20 20 8 8 21 21 22 22 10 10 23 23 11 11 11 26 26 26 12 12 27 27 28 28 13 13 29 29 14 14 14 30 30 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 9 9 9 9 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 3 6 3 6 9 18 9 18 2 8 2 8 2 8 3 4 3 4 3 4 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 12 23 12 23 12 23 13 26 13 26 14 27 28 14 27 28 15 29 15 29 15 29 16 30 16 30 31 32 33 31 32 -174.4272 4.4348 0.728 179.5899 146.109 -5.2024 -2.8776 -154.189 -13.4221 170.7971 55.0132 -120.7676 -156.6716 27.5476 -38.8256 142.3016 29.326 -149.5468 -179.6037 1.5235 -113.5376 7.4626 125.4005 62.2182 -176.7816 -58.8436 52.5895 -70.7036 173.7321 -66.8899 169.817 54.2526 174.374 51.0809 -64.4835 -132.9447 46.3173 -9.3269 169.9352 107.8243 -72.9136 179.524 -0.5644 0.2834 -179.805 -135.5385 104.1651 -12.2638 44.5476 -75.7488 167.8223 109.0277 -72.305 -130.1839 48.4834 -13.8913 164.776 177.8857 -0.6125 -0.7452 -179.2434 1.622 -118.4138 123.3219 -179.85 60.1142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:16,15,14,13,12,11,10,8,7,5,6,9,4,2,3,1/CRV:2.3,3.3,5.3,6.3,9.3,12.3,14.1,15.1/rA:33OO1O1NCCC3CC3CC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s2s5;s7;s3s4s6;s8;s10;s11;s12;s13;s14;s15;s5;s6;s8;s8;s10;s10;s11;s4;s4;s12;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.286155 0.000000 3.149333 5.329065 0.000000 3.468927 4.673975 2.268591 0.000000 1.456780 2.379342 3.677028 3.046671 0.000000 1.459849 2.964346 2.414277 2.458839 1.502704 0.000000 2.521638 1.206857 5.009270 4.329410 1.521767 2.619955 0.000000 3.336422 2.391772 6.201345 5.500201 2.571781 3.907741 1.509875 0.000000 2.523558 4.323552 1.214455 1.391542 2.638740 1.517980 3.977848 5.205868 0.000000 3.965763 3.529320 6.586651 5.527080 3.037935 4.538398 2.544253 1.534605 5.537608 0.000000 4.523424 3.595518 6.592989 5.076377 3.248518 4.652102 2.876574 2.513377 5.434500 1.500864 0.000000 4.775999 4.439071 6.317740 4.551022 3.530312 4.774100 3.690328 3.617823 5.185889 2.495385 1.336181 0.000000 5.825798 5.162260 6.797387 4.718958 4.499724 5.493429 4.683268 4.865093 5.661261 3.896175 2.497117 1.500678 0.000000 5.713749 5.520424 5.966697 3.752234 4.515001 5.148750 5.089016 5.615255 4.926662 4.829203 3.586417 2.473364 1.502324 0.000000 6.039014 5.553221 5.829562 3.569439 4.844229 5.169189 5.385558 6.184738 4.829569 5.671936 4.404582 3.533681 2.497899 1.336800 0.000000 6.511970 6.457252 5.535021 3.403324 5.539938 5.497221 6.325884 7.289819 4.765090 6.873545 5.730567 4.808784 3.892222 2.493754 1.491191 0.000000 2.151540 3.177169 3.954166 2.875638 1.097952 2.268231 2.218934 2.857131 2.881906 2.724563 2.727411 2.675178 3.699338 3.703136 4.264261 5.023328 0.000000 2.156599 2.768618 2.838558 3.189822 2.269249 1.101093 2.847718 4.247161 2.203695 5.151829 5.276720 5.563649 6.208588 5.904097 5.747446 6.045367 3.211870 0.000000 4.299102 2.526379 7.104318 6.356692 3.503744 4.731964 2.144066 1.112406 6.090765 2.183743 2.934418 4.210048 5.312097 6.214529 6.705031 7.896208 3.853728 4.882546 0.000000 3.175537 3.037840 6.273427 5.939747 2.912468 4.095426 2.144773 1.112320 5.427199 2.181530 3.458221 4.449458 5.796619 6.466573 7.077441 8.089131 3.297802 4.416781 1.770304 0.000000 3.616034 4.127464 6.187279 5.273772 2.957236 4.401220 2.980679 2.178185 5.237294 1.110059 2.170038 2.640800 4.139406 4.862637 5.816690 6.879908 2.446402 5.177943 3.073415 2.403801 0.000000 4.949800 4.347426 7.671357 6.625090 4.121803 5.614612 3.472898 2.169815 6.640906 1.112402 2.142479 3.153969 4.481288 5.604480 6.517087 7.791173 3.821055 6.181820 2.400373 2.604921 1.764284 0.000000 5.117852 3.409342 7.138073 5.572540 3.766429 5.070141 3.038413 2.762320 5.944838 2.194203 1.091260 2.128178 2.759893 3.943153 4.529096 5.933257 3.474181 5.508502 2.787552 3.834415 3.111454 2.600125 0.000000 3.640763 4.223196 3.190126 1.007693 2.811026 2.660884 3.896322 5.013600 2.127420 4.927281 4.276141 3.724494 3.778829 2.879385 2.711052 2.882416 2.494460 3.384795 5.800133 5.613164 4.809239 6.004120 4.703826 0.000000 4.351762 5.662969 2.517484 1.009295 4.032149 3.391377 5.333092 6.472274 2.082923 6.398883 5.873839 5.186692 5.173094 3.985449 3.698449 3.133600 3.764749 4.062801 7.338802 6.903987 6.083862 7.479110 6.387873 1.712901 0.000000 4.596441 5.003714 6.046075 4.416632 3.585519 4.775184 4.082729 3.967113 5.018123 2.755637 2.127508 1.091388 2.193182 2.721899 3.922461 4.980807 2.555286 5.705393 4.745160 4.584734 2.435884 3.416479 3.106728 3.753082 4.968948 0.000000 6.765996 6.185616 7.746081 5.660548 5.490428 6.534177 5.656579 5.642253 6.647284 4.480288 3.154313 2.144321 1.114841 2.143937 3.201736 4.491810 4.616794 7.290178 6.044531 6.538078 4.666824 4.858972 3.420663 4.761699 6.017038 2.599158 0.000000 6.190687 4.904000 7.224304 5.148289 4.770764 5.732237 4.663008 4.899905 6.044509 4.137615 2.638970 2.167033 1.110829 2.168105 2.637902 4.127301 4.176182 6.280600 5.136775 5.936594 4.637073 4.664531 2.436188 4.149940 5.662823 3.109293 1.763854 0.000000 5.739061 6.127767 5.818350 3.712760 4.726425 5.313188 5.535730 5.995018 4.897026 5.100000 4.054770 2.791149 2.194971 1.090036 2.126719 2.760043 3.785246 6.195583 6.725555 6.718887 4.894853 5.871745 4.633587 3.039573 3.790512 2.595454 2.540222 3.109965 0.000000 6.334823 5.262305 6.301697 4.122481 5.044913 5.381015 5.308908 6.144477 5.251828 5.778116 4.441201 3.836816 2.753979 2.125996 1.092070 2.183560 4.637101 5.784908 6.499933 7.118994 6.118046 6.580132 4.299823 3.217140 4.377238 4.468824 3.505941 2.426687 3.104274 0.000000 6.402082 6.877235 5.228137 3.202247 5.589722 5.513261 6.581467 7.489781 4.585496 6.984682 5.966371 4.918665 4.174865 2.674086 2.174408 1.097242 4.966687 6.195212 8.215765 8.189306 6.815579 7.914552 6.352357 2.893596 2.718503 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13267 0.85894 0.97629 0.96108 1.03328 1.09041 1.21573 0.29423 0.32343 0.35969 1.13247 0.85917 0.97853 0.83709 0.94692 1.35489 1.09662 0.33111 0.42795 0.18803 1.13244 0.85924 0.97308 0.83341 1.23827 1.12376 1.04856 0.37944 0.24874 0.36890 1.15914 0.83125 0.82894 0.72762 0.97924 1.01031 1.15509 0.17435 0.24024 0.52119 1.17433 0.81388 0.76281 0.57755 0.78563 0.87805 0.94244 0.06439 0.01392 0.15682 1.17434 0.81401 0.76304 0.56893 0.81240 0.87730 0.90627 0.11360 0.03330 0.12966 1.17460 0.81379 0.79853 0.34161 0.67044 0.93448 0.87437 0.15009 0.02117 0.03126 1.17424 0.81416 0.72514 0.65052 0.90785 0.89103 0.89340 0.20092 0.13654 0.10972 1.17451 0.81409 0.79596 0.22313 0.84518 0.90668 0.75396 0.07329 0.09472 0.15129 1.17425 0.81423 0.72466 0.64415 0.86909 0.93176 0.88034 0.07446 0.26057 0.13354 1.17441 0.81404 0.75453 0.48007 0.88947 0.84340 0.87277 0.06117 0.14385 0.15384 1.17444 0.81407 0.75807 0.46791 0.88961 0.84596 0.86223 0.04290 0.16274 0.15374 1.17423 0.81418 0.72584 0.68651 0.88521 0.88197 0.92926 0.12202 0.10823 0.22087 1.17444 0.81409 0.75754 0.45140 0.78465 0.89464 0.91770 0.22714 0.05326 0.09092 1.17443 0.81412 0.75638 0.47109 0.77700 0.89832 0.92370 0.22533 0.04741 0.11345 1.17419 0.81435 0.72689 0.70321 0.92686 0.88335 0.93121 0.23851 0.13244 0.22011 0.51453 0.21677 0.50795 0.22040 0.50663 0.25257 0.50353 0.24358 0.51295 0.26030 0.50810 0.25939 0.51811 0.22553 0.49422 0.15727 0.49535 0.17716 0.51977 0.23385 0.50569 0.27661 0.51085 0.27566 0.51987 0.23486 0.51815 0.23969 0.51372 0.26737 0.50783 0.25395 0.51113 0.26283 4.9961 -3.0944 -2.3627 6.3339 -100.5279 -100.6083 -98.3134 16.3721 2.5725 2.6656 -0.7113 -0.7918 1.5031 16.3721 2.5725 2.6656 20.6049 -43.3105 -15.4453 36.9196 -18.4517 7.3290 1.8924 21.7978 -12.3230 -6.2681 -2660.4028 -2544.2201 -667.9807 -29.2035 275.5724 92.6672 -227.7783 256.7353 -142.2817 -863.2543 -523.8350 -538.8387 -51.0319 118.1750 -58.9273 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 0 206.1332999999999 AuxInfo=1/0/N:16,15,14,13,12,11,10,8,7,5,6,9,4,2,3,1/CRV:2.3,3.3,5.3,6.3,9.3,12.3,14.1,15.1/rA:33OO1O1NCCC3CC3CC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s2s5;s7;s3s4s6;s8;s10;s11;s12;s13;s14;s15;s5;s6;s8;s8;s10;s10;s11;s4;s4;s12;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.908472 0.000000 2.992966 5.301003 0.000000 3.688710 5.356524 2.333314 0.000000 1.495929 2.427177 2.994140 3.753500 0.000000 1.495285 3.101174 2.445679 2.430761 1.513572 0.000000 2.581344 1.258137 4.447956 4.817997 1.514072 2.592110 0.000000 3.936323 2.444680 5.134189 5.597719 2.570614 3.721346 1.526619 0.000000 2.565301 4.583354 1.264321 1.382999 2.603744 1.518802 3.898459 4.739086 0.000000 4.554962 3.493162 4.930984 5.060603 3.116950 3.819742 2.557928 1.565600 4.477695 0.000000 4.783489 3.512800 5.261976 4.691886 3.595658 3.769478 2.983725 2.563806 4.479988 1.517120 0.000000 5.007917 4.353371 4.940639 3.885822 4.025280 3.702023 3.844802 3.728834 4.052273 2.550505 1.358362 0.000000 5.841446 5.096137 5.897245 4.298679 5.133698 4.500877 4.905264 4.997672 4.838561 3.973939 2.551563 1.523283 0.000000 5.714403 5.605845 5.524114 3.496333 5.347295 4.316658 5.464011 5.889135 4.388134 4.988722 3.714619 2.540251 1.522510 0.000000 5.576708 5.549731 5.820303 3.695913 5.537733 4.351420 5.661846 6.378523 4.591508 5.765035 4.498364 3.554535 2.559280 1.361134 0.000000 6.089855 6.596901 6.093995 3.838071 6.349640 4.967197 6.721081 7.595431 4.933391 7.040440 5.885675 4.884533 3.979953 2.556132 1.514333 0.000000 2.180411 3.356487 2.669694 4.017213 1.098380 2.228301 2.253360 2.777287 2.742477 3.193597 4.021393 4.436581 5.711646 5.959171 6.309660 7.084292 0.000000 2.181146 2.890701 3.394782 2.608219 2.239922 1.098499 2.747114 3.915349 2.254242 3.940777 3.480877 3.324122 3.814686 3.581907 3.438641 4.167533 3.148383 0.000000 4.707882 2.539772 6.190051 6.486125 3.486252 4.567913 2.137451 1.104152 5.708417 2.205256 2.878907 4.193744 5.286264 6.325316 6.759496 8.061836 3.821293 4.571967 0.000000 4.192754 3.187829 5.188458 6.079622 2.832559 4.200739 2.173029 1.107931 5.060085 2.191159 3.501988 4.586358 5.955120 6.796856 7.322664 8.470306 2.647648 4.630393 1.793921 0.000000 4.328547 4.022716 4.091950 4.455198 2.898602 3.501914 2.905946 2.211048 3.819686 1.106446 2.160940 2.678046 4.198206 4.978356 5.820886 6.953240 2.687665 3.860511 3.116133 2.480245 0.000000 5.606255 4.356963 5.848066 6.038547 4.139368 4.918408 3.484120 2.165814 5.493868 1.108955 2.166637 3.194245 4.546648 5.727517 6.612929 7.942117 4.077716 5.040586 2.462471 2.512725 1.775683 0.000000 5.205673 3.335444 6.145004 5.471572 4.130413 4.348487 3.173717 2.802054 5.280328 2.231468 1.101688 2.124927 2.773109 4.044780 4.638514 6.102124 4.715317 3.869731 2.699030 3.853047 3.120907 2.671392 0.000000 3.941301 5.144348 3.250907 1.023143 3.989410 2.590614 4.789074 5.598946 2.111674 5.026462 4.364066 3.456591 3.561589 2.601112 2.674735 2.910189 4.470305 2.319391 6.364492 6.246102 4.613258 6.010422 5.010620 0.000000 4.540856 6.346540 2.569799 1.020142 4.603626 3.372636 5.738649 6.416729 2.071196 5.761158 5.443025 4.524878 4.889643 3.987419 4.279092 4.201575 4.698133 3.627921 7.345286 6.821824 5.038812 6.664965 6.290295 1.765544 0.000000 4.971993 4.902702 4.266231 3.322320 3.992535 3.587241 4.181710 4.063274 3.531648 2.777857 2.125614 1.101848 2.241092 2.786433 3.901173 5.012025 4.182408 3.472003 4.741091 4.726363 2.447245 3.414363 3.100996 3.122437 3.794126 0.000000 6.880963 6.082694 6.681579 5.078857 6.086328 5.511139 5.833006 5.715225 5.704398 4.515317 3.159353 2.158356 1.111336 2.146449 3.301363 4.601896 6.563184 4.892558 5.951279 6.629189 4.725513 4.867782 3.365146 4.391603 5.519048 2.683906 0.000000 5.960826 4.752253 6.526249 4.987869 5.310127 4.780232 4.815020 4.965221 5.407708 4.186768 2.674007 2.161190 1.106028 2.168707 2.699096 4.205619 6.028684 3.944954 5.045120 6.014654 4.653080 4.742295 2.440311 4.179876 5.695605 3.121995 1.779151 0.000000 6.148929 6.406864 5.397728 3.303322 5.776914 4.686258 6.102811 6.458160 4.390098 5.413913 4.296702 2.978621 2.237447 1.102892 2.126719 2.785484 6.232502 4.147413 7.009337 7.266429 5.202187 6.105565 4.817808 2.569865 3.515843 2.827802 2.498436 3.121910 0.000000 5.473041 5.012422 6.264685 4.350056 5.463995 4.424522 5.348690 6.128859 5.003612 5.716626 4.407013 3.749747 2.773021 2.119395 1.101317 2.231077 6.360039 3.377237 6.360615 7.136861 5.956927 6.564826 4.301789 3.354012 5.079355 4.340658 3.613438 2.463501 3.096946 0.000000 6.460837 7.243530 5.932764 3.612490 6.663536 5.243658 7.196108 7.982764 4.886229 7.279018 6.200897 5.054102 4.236624 2.714967 2.181412 1.105152 7.260781 4.616136 8.548587 8.789367 7.045319 8.147955 6.576298 2.826752 3.710607 4.960345 4.708788 4.708986 2.482758 3.141695 0.000000 7.039188 7.341001 7.193379 4.943158 7.330229 5.981377 7.587138 8.456336 6.027803 7.915578 6.665819 5.690941 4.588297 3.263590 2.168183 1.107018 8.114064 5.113775 8.829872 9.380854 7.912992 8.778479 6.752719 4.015660 5.271641 5.922425 5.086185 4.656429 3.536471 2.597037 1.786095 0.000000 5.516873 6.316888 5.740233 3.650104 6.020588 4.585275 6.502896 7.556722 4.603559 7.199352 6.179406 5.316663 4.638022 3.300709 2.180716 1.107588 6.789364 3.833002 8.060525 8.379280 7.080961 8.183970 6.401271 2.833629 4.085774 5.415374 5.411410 4.796538 3.582416 2.600460 1.795350 1.773121 0.000000 0.5519461 0.3828575 0.2923361 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7842 LenP2D= 25757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.21D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 193 193 193 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -746.468164629565 -746.583683192779 -0.115518563214 -746.684170618532 -0.100487425754 -746.106265180325 0.577905438207 -746.784949251269 -0.678684070944 -746.832289427818 -0.047340176548 -746.835817850635 -0.003528422817 -746.835935585568 -0.000117734933 -746.835961099628 -0.000025514060 -746.835964717175 -0.000003617546 -746.836062162032 -0.000097444858 -746.836062289613 -0.000000127581 -746.836062284104 0.000000005509 -746.836062363808 -0.000000079704 -746.836062372097 -0.000000008290 -746.836062372358 -0.000000000261 -746.836062372383 -0.000000000025 -746.836062372390 -0.000000000007 -746.836062372 18 7.441600835771e+02 -3.927705013126e+03 1.344287806366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96560396e+00 -1.21742367e+00 -9.29551199e-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 8 8 8 7 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 -0.043020689 0.003064790 -0.019337284 0.012341131 -0.004804757 0.078584809 -0.044004131 0.057267851 0.001806709 -0.004087972 -0.007212133 0.002226353 0.019399749 -0.007205744 0.004210394 0.016045964 0.005294296 0.011658601 -0.009228274 0.007392903 -0.065946003 -0.013633360 -0.016463508 0.004852221 0.044162652 -0.042844044 -0.003019942 -0.005905256 -0.004634616 -0.014772064 -0.016395739 -0.009914099 -0.000096264 0.017515703 0.004800753 -0.001986262 0.011786182 -0.009939355 -0.001988233 -0.002184260 -0.016996031 -0.007703157 0.003861362 0.014106342 0.010226800 0.005155772 0.011412507 0.003167895 0.000648163 0.002938420 0.001304076 0.002387430 -0.002920701 -0.001706027 0.001188293 0.005196298 0.000440843 0.001930878 0.001675323 -0.000561364 0.003861669 0.000295766 0.001113126 -0.002141467 0.001339576 0.002263137 0.005940406 -0.000781289 0.004184079 0.004627434 -0.012505730 0.000346307 0.000368145 0.010725442 -0.001934135 -0.006496698 0.001318233 -0.004316009 -0.000923124 0.001562069 -0.000844263 -0.002924521 0.002695682 -0.001340871 -0.000524221 0.007445731 -0.003801092 0.000185992 -0.006988319 0.001608640 -0.002113154 0.000618204 -0.005336651 0.003709569 0.001499925 0.001720119 -0.001533629 0.002560215 0.004975513 0.078584809 0.016298418 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -746.859155252895 -746.859203961643 -0.000048708749 -746.859203226161 0.000000735482 -746.859268546466 -0.000065320305 -746.859268183983 0.000000362483 -746.859268820255 -0.000000636271 -746.859268888054 -0.000000067799 -746.859268917562 -0.000000029508 -746.859268918680 -0.000000001118 -746.859268918738 -0.000000000058 -746.859268918754 -0.000000000016 -746.859268919 11 7.432252526064e+02 -3.931060405089e+03 1.346659740632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 -18.793240 -18.765756 -18.744280 -14.033721 -10.018090 -10.000153 -9.978050 -9.971208 -9.922894 -9.922599 -9.921537 -9.919239 -9.918021 -9.915892 -9.913413 -9.909478 -0.993909 -0.959466 -0.951008 -0.840148 -0.758118 -0.741872 -0.709208 -0.671499 -0.656636 -0.635518 -0.606506 -0.571240 -0.541069 -0.513931 -0.510108 -0.505332 -0.500888 -0.462224 -0.438708 -0.423286 -0.419382 -0.413053 -0.407669 -0.401305 -0.388874 -0.381765 -0.380642 -0.367359 -0.358379 -0.356589 -0.348186 -0.344861 -0.338085 -0.326691 -0.322626 -0.314241 -0.310077 -0.282634 -0.246699 -0.235226 -0.233904 -0.228942 -0.214527 -0.206140 -0.088997 -0.047303 -0.043665 -0.027066 0.037291 0.044162 0.066748 0.072049 0.084554 0.089386 0.092853 0.096368 0.107819 0.112756 0.114482 0.121044 0.125480 0.135064 0.141390 0.144936 0.150215 0.157544 0.160326 0.171544 0.174304 0.181508 0.188786 0.193825 0.202593 0.216603 0.224497 0.236594 0.244235 0.246961 0.263236 0.265892 0.275444 0.278768 0.289095 0.297719 0.310623 0.313683 0.319114 0.325127 0.328826 0.341378 0.347093 0.348191 0.363577 0.364476 0.378094 0.382980 0.389641 0.391578 0.406337 0.409455 0.413012 0.422860 0.448733 0.450178 0.464330 0.469001 0.484601 0.494968 0.498355 0.506277 0.522084 0.544030 0.564986 0.570433 0.586630 0.604619 0.612841 0.629572 0.637135 0.665468 0.688741 0.716663 0.726602 0.772538 0.777663 0.795205 0.809617 0.825028 0.841224 0.844322 0.868511 0.877962 0.885552 0.910704 0.914059 0.930774 0.943631 0.953216 0.984630 0.998717 1.028142 1.038432 1.049936 1.057771 1.067075 1.091572 1.111885 1.121813 1.151844 1.180563 1.258664 1.264930 1.272802 1.296140 1.314472 1.343189 1.371641 1.406518 1.429616 1.658395 1.673235 1.720965 22.328058 22.383223 22.426915 22.459132 22.548721 22.577435 22.587683 22.612166 22.622116 22.639818 22.686649 22.728607 31.453516 41.502214 41.534224 41.550568 29.117279 29.116839 29.117642 22.045451 15.958301 15.956115 15.955621 15.955034 15.956724 15.958005 15.957065 15.956046 15.957134 15.956299 15.956449 15.956951 2.281458 2.615007 2.600283 2.132107 1.442675 1.455920 1.507539 1.638633 1.801611 1.606522 1.539721 1.555364 1.742621 1.114306 1.353617 1.242473 1.498421 1.482481 1.223314 1.241704 1.330962 1.365118 1.209261 1.258352 1.446973 1.518658 1.061769 1.381990 1.908784 1.659462 1.765441 1.646685 1.281858 1.517211 1.379833 1.175134 1.319755 1.950611 1.925511 2.311458 1.368702 1.251892 2.317818 2.306654 2.110805 2.248265 1.383732 1.407045 1.780580 1.705686 1.883246 1.099860 1.187183 1.391939 1.162543 1.129562 1.132471 1.264238 1.108605 1.302277 1.233935 1.306987 1.220419 1.273823 1.608751 1.520190 1.167496 1.216714 1.266823 1.348281 1.712800 1.490651 1.542231 1.503976 1.400230 1.332460 1.512702 1.289967 1.552497 1.305483 1.352048 1.381778 1.590747 1.624145 1.280363 1.934154 1.696017 1.374898 1.752784 1.536984 1.568926 1.880366 2.454625 1.965019 2.070627 1.965578 1.535488 2.127548 1.962177 1.651433 2.098306 2.230835 1.767166 1.930833 1.875157 1.744983 2.575738 2.671843 2.072361 2.566969 2.637002 2.327076 2.353624 2.173873 2.326494 2.532105 2.428090 1.999728 2.263341 2.029931 2.329400 2.392123 2.331529 2.656631 2.419657 2.620727 2.772875 2.856187 2.781774 2.833291 2.772778 2.909861 2.892701 2.942337 2.765703 2.872882 2.800886 2.963566 2.894744 3.017407 2.966001 2.647170 2.613357 2.742866 2.616087 2.732815 2.669054 2.703667 2.806360 2.728737 2.700909 2.731560 2.861953 2.987396 2.854557 2.905518 2.856506 2.967633 2.966799 5.178934 5.066923 5.203483 57.417790 57.405314 57.401542 57.405011 57.403180 57.404486 57.390302 57.385235 57.392396 57.376974 57.384427 57.398577 80.072849 105.844757 105.844960 105.843302 7.432252526064D+02 PT8402.800S 2018-03-15T04:24:43.000+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 28 29 30 31 32 33 O O O N 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 -0.245754 -0.152780 -0.205847 -0.627361 -0.169818 -0.192848 0.189671 -0.503526 0.167194 -0.507050 -0.187557 -0.171681 -0.548309 -0.165795 -0.201233 -0.751129 0.268695 0.271645 0.240801 0.252891 0.226751 0.232513 0.256362 0.348509 0.327489 0.246379 0.217704 0.213489 0.245274 0.242162 0.218908 0.238216 0.226033 0.00000 -10.00015 -9.97805 -9.97121 -9.92289 -9.92260 -9.92154 -9.91924 -9.91802 -9.91589 -9.91341 -9.90948 -0.99391 -0.95947 -0.95101 -0.84015 -0.75812 -0.74187 -0.70921 -0.67150 -0.65664 -0.63552 -0.60651 -0.57124 -0.54107 -0.51393 -0.51011 -0.50533 -0.50089 -0.46222 -0.43871 -0.42329 -0.41938 -0.41305 -0.40767 -0.40131 -0.38887 -0.38177 -0.38064 -0.36736 -0.35838 -0.35659 -0.34819 -0.34486 -0.33809 -0.32669 -0.32263 -0.31424 -0.31008 -0.28263 -0.24670 -0.23523 -0.23390 -0.22894 -0.21453 -0.20614 -0.08900 -0.04730 -0.04366 -0.02707 0.03729 0.04416 0.06675 0.07205 0.08455 0.08939 0.09285 0.09637 0.10782 0.11276 0.11448 0.12104 0.12548 0.13506 0.14139 0.14494 0.15022 0.15754 0.16033 0.17154 0.17430 0.18151 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13278 0.85883 0.98453 0.97152 1.11093 1.09713 1.08856 0.31688 0.33765 0.34075 1.13257 0.85910 0.98134 0.86076 0.96169 1.33762 1.05944 0.31973 0.43378 0.24017 1.13253 0.85918 0.97623 0.85020 1.10093 1.14395 1.12915 0.28089 0.39718 0.37689 1.15914 0.83124 0.82624 0.74353 0.97666 1.07579 1.08365 0.17688 0.37426 0.38148 1.17440 0.81393 0.76352 0.58765 0.91408 0.83098 0.83412 0.13024 0.03039 0.12680 1.17442 0.81394 0.76854 0.57024 0.87880 0.87684 0.81568 0.10168 0.08472 0.09668 1.17467 0.81385 0.79534 0.35509 0.69398 0.91504 0.83565 0.12335 0.04039 0.03534 1.17428 0.81417 0.72606 0.66317 0.90752 0.89733 0.87057 0.19506 0.17527 0.08235 1.17457 0.81417 0.79487 0.21316 0.84301 0.81403 0.82146 0.00760 0.13734 0.14635 1.17428 0.81424 0.72492 0.66168 0.86183 0.93668 0.86598 0.08894 0.21504 0.13316 1.17446 0.81411 0.75564 0.48585 0.88312 0.86381 0.83379 0.04443 0.12803 0.17993 1.17448 0.81409 0.75777 0.48586 0.88049 0.86799 0.82333 0.03504 0.13907 0.19076 1.17425 0.81420 0.72540 0.69366 0.87675 0.87483 0.93260 0.11284 0.11763 0.21409 1.17448 0.81410 0.75591 0.47228 0.77026 0.88270 0.91769 0.24252 0.07207 0.07428 1.17448 0.81415 0.75675 0.48419 0.75754 0.88721 0.92569 0.23437 0.06008 0.09305 1.17422 0.81437 0.72584 0.70976 0.92050 0.87348 0.92907 0.22541 0.13828 0.22379 0.50839 0.21410 0.51096 0.23630 0.50900 0.24850 0.50801 0.26401 0.51350 0.26199 0.50900 0.26407 0.51389 0.25082 0.48507 0.15627 0.48809 0.18143 0.51492 0.25379 0.50700 0.27494 0.51134 0.27223 0.51518 0.25674 0.51377 0.25397 0.50992 0.27289 0.50595 0.25609 0.50657 0.26334 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 O O O N 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 -0.239536 -0.186188 -0.247136 -0.628872 -0.206115 -0.181535 0.217305 -0.505783 0.233451 -0.476748 -0.163161 -0.168891 -0.536257 -0.176277 -0.187518 -0.734719 0.277509 0.252736 0.242504 0.227979 0.224510 0.226934 0.235287 0.358661 0.330487 0.231291 0.218059 0.216433 0.228080 0.232265 0.217191 0.237964 0.230092 0.00000 1.84468978e+00 -5.28153673e-01 -1.50969829e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6887 -1.3424 -3.8373 6.2057 -96.1570 -92.0305 -105.3893 17.2609 4.3434 3.0497 1.7019 5.8285 -7.5304 17.2609 4.3434 3.0497 -3.1091 30.3883 -31.9765 18.6091 -16.9376 4.1985 20.5011 31.9704 -13.5026 -10.8690 -2654.4411 -1945.8438 -862.7318 -125.6612 199.3803 -159.0386 -34.1905 203.2932 1.3604 -780.9567 -583.0455 -489.5325 16.2903 54.1925 -70.6193 0 -746.8592689 8.106E-9 2.925E-5 1.2653568,4.3333181,-5.5986749,12.8330262,3.2292399,2.2673544 C01[X(C12H17N1O3)] 1.8446898 -0.5281537 -1.5096983 @ 0.000043638 -0.000052474 -0.000102803 0.000030372 0.000002317 0.000041446 -0.000064034 0.000029108 -0.000028333 -0.000066608 -0.000044840 0.000030156 -0.000088936 0.000057549 0.000023265 0.000040594 0.000020555 0.000022022 -0.000004521 -0.000002689 -0.000065152 -0.000054127 -0.000016476 0.000092043 0.000110062 -0.000013685 0.000032551 0.000032184 0.000003070 -0.000026935 0.000009744 -0.000020568 0.000038897 -0.000004104 0.000020094 -0.000016280 -0.000005021 -0.000014719 0.000001109 0.000006892 0.000011176 -0.000022730 -0.000004940 0.000002294 -0.000004366 -0.000000474 -0.000006494 0.000000071 0.000002171 0.000005662 0.000013876 -0.000021719 -0.000023383 0.000016593 0.000009269 0.000014063 -0.000006193 0.000010217 0.000008945 -0.000012118 -0.000015468 -0.000004165 0.000006807 -0.000003896 0.000007565 -0.000002024 -0.000005711 0.000004925 -0.000001864 0.000024751 0.000015571 -0.000008309 0.000004442 0.000014801 -0.000012230 0.000004964 -0.000012094 -0.000001027 -0.000003764 0.000004808 0.000000225 0.000002938 -0.000006626 -0.000006619 0.000007838 -0.000006649 0.000006311 0.000000051 0.000000998 0.000001597 -0.000000911 0.000001433 0.000000970 -0.000001752 -0.000006819 -0.000003676 0.000005858 0.000006749 -0.000007278 206.1332999999999 AuxInfo=1/0/N:16,15,14,13,12,11,10,8,7,5,6,9,4,2,3,1/CRV:2.3,3.3,5.3,6.3,9.3,12.3,14.1,15.1/rA:33OO1O1NCCC3CC3CC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s2s5;s7;s3s4s6;s8;s10;s11;s12;s13;s14;s15;s5;s6;s8;s8;s10;s10;s11;s4;s4;s12;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000272023 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:16,15,14,13,12,11,10,8,7,5,6,9,4,2,3,1/CRV:2.3,3.3,5.3,6.3,9.3,12.3,14.1,15.1/rA:33OO1O1NCCC3CC3CC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s2s5;s7;s3s4s6;s8;s10;s11;s12;s13;s14;s15;s5;s6;s8;s8;s10;s10;s11;s4;s4;s12;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21749.inp" -scrdir="/scratch/" chk=000272023-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272023 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000256 0.000059 0.042727 0.016878 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.136098e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1094.3161023735 194 452 194 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 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 0 206.1332999999999 AuxInfo=1/0/N:16,15,14,13,12,11,10,8,7,5,6,9,4,2,3,1/CRV:2.3,3.3,5.3,6.3,9.3,12.3,14.1,15.1/rA:33OO1O1NCCC3CC3CC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s2s5;s7;s3s4s6;s8;s10;s11;s12;s13;s14;s15;s5;s6;s8;s8;s10;s10;s11;s4;s4;s12;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.908472 0.000000 2.992966 5.301003 0.000000 3.688710 5.356524 2.333315 0.000000 1.495929 2.427177 2.994139 3.753501 0.000000 1.495285 3.101175 2.445678 2.430761 1.513573 0.000000 2.581344 1.258137 4.447955 4.817997 1.514072 2.592110 0.000000 3.936323 2.444680 5.134188 5.597719 2.570614 3.721346 1.526619 0.000000 2.565302 4.583354 1.264321 1.382999 2.603744 1.518802 3.898458 4.739085 0.000000 4.554963 3.493162 4.930984 5.060604 3.116950 3.819742 2.557928 1.565600 4.477695 0.000000 4.783489 3.512800 5.261976 4.691887 3.595659 3.769479 2.983726 2.563806 4.479989 1.517120 0.000000 5.007918 4.353371 4.940639 3.885823 4.025281 3.702023 3.844802 3.728834 4.052274 2.550505 1.358362 0.000000 5.841447 5.096138 5.897246 4.298680 5.133699 4.500878 4.905265 4.997672 4.838562 3.973939 2.551563 1.523283 0.000000 5.714403 5.605845 5.524114 3.496332 5.347295 4.316658 5.464012 5.889134 4.388134 4.988721 3.714619 2.540250 1.522510 0.000000 5.576708 5.549731 5.820303 3.695913 5.537733 4.351420 5.661846 6.378523 4.591507 5.765035 4.498364 3.554535 2.559281 1.361134 0.000000 6.089856 6.596901 6.093996 3.838071 6.349640 4.967197 6.721081 7.595431 4.933391 7.040440 5.885675 4.884533 3.979953 2.556132 1.514332 0.000000 2.180411 3.356487 2.669694 4.017213 1.098380 2.228301 2.253360 2.777287 2.742477 3.193597 4.021394 4.436581 5.711647 5.959171 6.309660 7.084292 0.000000 2.181147 2.890701 3.394783 2.608219 2.239923 1.098499 2.747115 3.915350 2.254242 3.940778 3.480878 3.324123 3.814687 3.581907 3.438640 4.167532 3.148384 0.000000 4.707882 2.539772 6.190051 6.486125 3.486252 4.567913 2.137451 1.104152 5.708416 2.205256 2.878907 4.193744 5.286264 6.325316 6.759496 8.061836 3.821293 4.571967 0.000000 4.192754 3.187829 5.188458 6.079622 2.832559 4.200739 2.173029 1.107931 5.060085 2.191159 3.501989 4.586359 5.955121 6.796856 7.322664 8.470306 2.647648 4.630394 1.793921 0.000000 4.328547 4.022716 4.091950 4.455199 2.898603 3.501914 2.905946 2.211048 3.819686 1.106446 2.160940 2.678047 4.198207 4.978355 5.820886 6.953240 2.687666 3.860512 3.116132 2.480245 0.000000 5.606256 4.356964 5.848066 6.038548 4.139369 4.918408 3.484121 2.165814 5.493868 1.108955 2.166637 3.194245 4.546648 5.727516 6.612929 7.942116 4.077716 5.040586 2.462470 2.512726 1.775683 0.000000 5.205674 3.335445 6.145004 5.471573 4.130413 4.348488 3.173718 2.802054 5.280328 2.231468 1.101688 2.124927 2.773109 4.044780 4.638514 6.102124 4.715318 3.869732 2.699030 3.853047 3.120907 2.671393 0.000000 3.941301 5.144349 3.250908 1.023142 3.989411 2.590614 4.789074 5.598945 2.111674 5.026462 4.364066 3.456591 3.561590 2.601112 2.674734 2.910189 4.470305 2.319391 6.364492 6.246102 4.613258 6.010422 5.010620 0.000000 4.540857 6.346540 2.569800 1.020142 4.603626 3.372635 5.738649 6.416729 2.071196 5.761158 5.443025 4.524878 4.889643 3.987418 4.279091 4.201575 4.698133 3.627921 7.345286 6.821825 5.038812 6.664965 6.290295 1.765544 0.000000 4.971994 4.902703 4.266232 3.322321 3.992535 3.587241 4.181710 4.063274 3.531648 2.777857 2.125614 1.101847 2.241092 2.786433 3.901172 5.012024 4.182408 3.472003 4.741091 4.726363 2.447245 3.414363 3.100996 3.122438 3.794126 0.000000 6.880964 6.082694 6.681579 5.078858 6.086329 5.511139 5.833007 5.715225 5.704398 4.515317 3.159352 2.158356 1.111335 2.146449 3.301364 4.601895 6.563184 4.892558 5.951279 6.629189 4.725513 4.867781 3.365146 4.391603 5.519048 2.683905 0.000000 5.960827 4.752253 6.526250 4.987870 5.310128 4.780232 4.815020 4.965221 5.407708 4.186768 2.674007 2.161190 1.106028 2.168707 2.699096 4.205618 6.028685 3.944954 5.045120 6.014655 4.653080 4.742296 2.440311 4.179876 5.695604 3.121995 1.779151 0.000000 6.148929 6.406865 5.397729 3.303323 5.776915 4.686258 6.102811 6.458160 4.390098 5.413913 4.296703 2.978621 2.237447 1.102891 2.126719 2.785483 6.232502 4.147413 7.009337 7.266429 5.202188 6.105565 4.817809 2.569865 3.515843 2.827802 2.498436 3.121910 0.000000 5.473041 5.012422 6.264685 4.350055 5.463995 4.424522 5.348690 6.128859 5.003612 5.716626 4.407013 3.749747 2.773022 2.119396 1.101317 2.231077 6.360040 3.377236 6.360615 7.136861 5.956927 6.564826 4.301789 3.354011 5.079354 4.340657 3.613438 2.463501 3.096946 0.000000 6.460837 7.243529 5.932764 3.612489 6.663536 5.243657 7.196107 7.982764 4.886229 7.279017 6.200897 5.054102 4.236623 2.714967 2.181411 1.105152 7.260780 4.616135 8.548586 8.789366 7.045318 8.147954 6.576298 2.826752 3.710606 4.960345 4.708788 4.708985 2.482757 3.141695 0.000000 7.039189 7.341001 7.193379 4.943157 7.330229 5.981377 7.587138 8.456336 6.027803 7.915578 6.665819 5.690940 4.588297 3.263590 2.168183 1.107017 8.114064 5.113774 8.829872 9.380854 7.912992 8.778479 6.752718 4.015660 5.271641 5.922424 5.086185 4.656428 3.536470 2.597037 1.786095 0.000000 5.516873 6.316889 5.740233 3.650103 6.020588 4.585274 6.502896 7.556722 4.603559 7.199352 6.179407 5.316663 4.638023 3.300709 2.180716 1.107589 6.789364 3.833002 8.060525 8.379280 7.080962 8.183970 6.401271 2.833629 4.085774 5.415374 5.411410 4.796538 3.582416 2.600459 1.795350 1.773121 0.000000 C12H17NO3 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 0 206.1332999999999 AuxInfo=1/0/N:16,15,14,13,12,11,10,8,7,5,6,9,4,2,3,1/CRV:2.3,3.3,5.3,6.3,9.3,12.3,14.1,15.1/rA:33OO1O1NCCC3CC3CC3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;s1;s1s5;s2s5;s7;s3s4s6;s8;s10;s11;s12;s13;s14;s15;s5;s6;s8;s8;s10;s10;s11;s4;s4;s12;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5519460 0.3828575 0.2923361 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= 8515 NPrTT= 43165 LenC2= 7842 LenP2D= 25757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.21D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 193 193 193 193 193 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -746.499846315515 -746.600599762874 -0.100753447359 -746.688434334453 -0.087834571580 -746.172339061951 0.516095272502 -746.821879562286 -0.649540500335 -746.854612580659 -0.032733018373 -746.858949543066 -0.004336962407 -746.859107169705 -0.000157626639 -746.859127252118 -0.000020082412 -746.859130675832 -0.000003423714 -746.859244231654 -0.000113555822 -746.859244361240 -0.000000129587 -746.859244435991 -0.000000074751 -746.859244541325 -0.000000105334 -746.859244554154 -0.000000012829 -746.859244554873 -0.000000000719 -746.859244554953 -0.000000000080 -746.859244554966 -0.000000000013 -746.859244555 18 7.432253814624e+02 -3.931060450978e+03 1.346659722587e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615102. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.04D-15 1.00D-09 XBig12= 2.34D+02 5.88D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 8.75D+01 1.85D+00. 99 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 2.48D-01 4.88D-02. 99 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 1.22D-04 1.09D-03. 59 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 1.45D-08 8.13D-06. 4 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 1.74D-12 1.70D-07. 1 vectors produced by pass 6 Test12= 8.04D-15 1.00D-09 XBig12= 6.15D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 460 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.836 14.339 132.354 4.922 -1.957 128.155 282.083 17.015 214.859 9.619 -10.828 259.357 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2098.700S 2018-03-15T04:33:35.000+01:00 -18.79324 -18.76574 -18.74428 -14.03373 -10.01810 -10.00015 -9.97805 -9.97120 -9.92289 -9.92260 -9.92153 -9.91924 -9.91802 -9.91590 -9.91341 -9.90948 -0.99391 -0.95946 -0.95101 -0.84015 -0.75812 -0.74187 -0.70921 -0.67150 -0.65664 -0.63552 -0.60651 -0.57124 -0.54107 -0.51393 -0.51011 -0.50533 -0.50089 -0.46223 -0.43871 -0.42329 -0.41938 -0.41305 -0.40767 -0.40131 -0.38887 -0.38177 -0.38064 -0.36736 -0.35838 -0.35659 -0.34819 -0.34486 -0.33808 -0.32669 -0.32263 -0.31424 -0.31008 -0.28263 -0.24670 -0.23523 -0.23390 -0.22894 -0.21453 -0.20613 -0.08899 -0.04730 -0.04366 -0.02706 0.03729 0.04417 0.06675 0.07205 0.08455 0.08939 0.09285 0.09638 0.10783 0.11275 0.11448 0.12104 0.12549 0.13507 0.14140 0.14494 0.15021 0.15755 0.16033 0.17154 0.17431 0.18151 0.18879 0.19383 0.20260 0.21660 0.22451 0.23660 0.24424 0.24697 0.26324 0.26590 0.27545 0.27879 0.28910 0.29773 0.31064 0.31369 0.31910 0.32515 0.32883 0.34140 0.34706 0.34819 0.36359 0.36448 0.37808 0.38302 0.38962 0.39158 0.40635 0.40947 0.41301 0.42287 0.44874 0.45020 0.46433 0.46902 0.48459 0.49497 0.49839 0.50629 0.52210 0.54402 0.56498 0.57044 0.58660 0.60463 0.61283 0.62958 0.63713 0.66546 0.68876 0.71667 0.72659 0.77252 0.77766 0.79521 0.80961 0.82502 0.84122 0.84432 0.86850 0.87796 0.88555 0.91070 0.91406 0.93078 0.94363 0.95321 0.98463 0.99871 1.02814 1.03842 1.04993 1.05777 1.06707 1.09157 1.11189 1.12181 1.15185 1.18056 1.25867 1.26492 1.27280 1.29612 1.31448 1.34318 1.37165 1.40651 1.42963 1.65840 1.67326 1.72098 22.32806 22.38323 22.42692 22.45913 22.54872 22.57744 22.58768 22.61217 22.62212 22.63981 22.68666 22.72861 31.45351 41.50221 41.53423 41.55057 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 O O O N 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 -0.239567 -0.186247 -0.247084 -0.628796 -0.206077 -0.181456 0.217398 -0.505862 0.233273 -0.476675 -0.163093 -0.168899 -0.536202 -0.176259 -0.187472 -0.734768 0.277464 0.252714 0.242528 0.227989 0.224487 0.226926 0.235224 0.358657 0.330489 0.231241 0.218051 0.216435 0.228061 0.232258 0.217192 0.237971 0.230096 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 O O O N C C C C C C C C C C C C -0.239567 -0.186247 -0.247084 0.060351 0.071387 0.071258 0.217398 -0.035345 0.233273 -0.025262 0.072132 0.062342 -0.101715 0.051802 0.044786 -0.049509 0.00000 1.56915333e+00 -1.54197144e+00 -1.05858082e+00 1.70835781e+02 1.43386615e+01 1.32353588e+02 4.92222044e+00 -1.95748131e+00 1.28155453e+02 -1.7449 -0.0007 -0.0004 0.0002 5.2964 7.4410 21.5284 40.2664 43.9013 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5144 40.2368 43.8958 57.6239 63.2211 80.2229 99.8741 117.6555 137.4154 168.8316 172.2587 199.0747 210.1727 227.9288 258.5376 271.6324 310.2045 346.1810 370.0036 407.8029 439.7087 467.2989 516.9155 557.7034 572.6369 584.3557 599.2647 660.9352 698.4254 761.0159 775.8477 796.6146 820.6592 842.7264 854.5647 886.3101 892.3373 931.8041 947.0645 978.0143 989.4032 992.6450 1018.7781 1045.6420 1056.6792 1061.0603 1066.0975 1073.4807 1083.6502 1107.3064 1156.1468 1171.3792 1187.3210 1205.7276 1215.2604 1255.2487 1265.1935 1285.8645 1288.7504 1298.2880 1310.0250 1317.2800 1330.2531 1348.5481 1396.3783 1411.3492 1448.3831 1453.4969 1459.2481 1460.0741 1474.7423 1605.7976 1626.5291 1648.6437 1675.5692 1682.5053 2951.2568 2966.5535 2973.1326 2994.7700 3033.8036 3036.0510 3044.0826 3064.4541 3068.2145 3073.7881 3076.6840 3084.4054 3092.9615 3100.9073 3106.3550 3468.1000 3637.3828 4.2637 3.9352 7.5238 5.3018 5.0993 4.9052 4.3502 1.7881 2.1817 2.4804 3.4322 3.9759 1.3524 8.7275 2.7237 2.2627 5.4139 3.9432 2.9133 3.2312 3.2243 2.3165 2.9972 4.2927 1.1659 1.7062 2.3896 3.2754 3.7703 1.5263 1.5037 6.4806 5.6409 2.5907 3.3331 2.5620 2.0311 1.9804 1.7518 1.1409 1.5972 1.5923 1.7686 1.5321 2.4048 1.9171 1.4399 1.5333 1.5690 2.4804 2.4726 1.2173 1.4379 1.3701 1.8517 1.2422 1.5862 1.2714 1.2545 1.2489 1.2897 1.4493 2.0764 1.4476 1.2336 3.2018 1.0917 1.0891 1.0908 1.0482 1.0579 1.5398 7.4254 3.4085 6.0961 6.2586 1.0649 1.0363 1.0611 1.0619 1.0991 1.0937 1.0970 1.0921 1.0961 1.0957 1.0982 1.0886 1.0918 1.0917 1.0878 1.0480 1.1024 0.0011 0.0038 0.0085 0.0104 0.0120 0.0186 0.0256 0.0146 0.0243 0.0417 0.0600 0.0928 0.0352 0.2671 0.1073 0.0984 0.3069 0.2784 0.2350 0.3166 0.3673 0.2980 0.4719 0.7867 0.2253 0.3433 0.5056 0.8430 1.0836 0.5208 0.5333 2.4230 2.2383 1.0840 1.4341 1.1858 0.9529 1.0131 0.9257 0.6430 0.9212 0.9244 1.0816 0.9870 1.5820 1.2717 0.9643 1.0410 1.0856 1.7919 1.9473 0.9841 1.1943 1.1735 1.6113 1.1532 1.4959 1.2385 1.2276 1.2403 1.3040 1.4817 2.1649 1.5511 1.4172 3.7576 1.3493 1.3557 1.3685 1.3165 1.3556 2.3393 11.5742 5.4585 10.0838 10.4386 5.4650 5.3732 5.5262 5.6113 5.9602 5.9397 5.9892 6.0424 6.0798 6.0995 6.1247 6.1017 6.1538 6.1848 6.1847 7.4270 8.5938 0.7473 2.0277 2.0689 7.1952 1.6053 4.7317 2.1951 0.9047 0.5517 3.6233 5.8817 1.2646 2.3742 1.3026 4.2505 0.9098 0.9044 1.3859 1.9655 3.3156 2.2692 2.2520 0.2199 10.2040 32.7100 137.7764 74.3451 8.2483 34.1709 5.0470 1.5702 8.2484 35.2023 1.8666 16.0927 4.9256 2.2756 12.7727 11.1158 28.4247 37.0896 47.4856 34.9366 0.5619 2.2199 1.6854 14.0224 7.5411 6.0907 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