Gaussian 09 GINC-KIMIK2033 CBGUSER 000116386 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.1325999999999 -2 1 AuxInfo=1/0/N:13,14,15,16,7,8,9,10,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.2,12.2,13.2,14.2,15.1,16.1/rA:32O1O1N2N2N2N2CCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4s7;s3;s4;s5s9;s6s10;s9;s10;s11;s12;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3228.inp" -scrdir="/scratch/" chk=000116386.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000116386 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 7 9 8 10 11 12 8 17 18 19 20 11 13 12 14 15 16 21 22 23 24 25 26 27 28 29 30 31 32 1.3697 1.3695 1.4559 1.2873 1.4649 1.2832 1.2964 1.2963 1.5185 1.0967 1.0962 1.0967 1.0961 1.5018 1.5002 1.5018 1.5002 1.5055 1.5055 1.093 1.0931 1.0937 1.0929 1.0931 1.0936 1.0936 1.0938 1.0935 1.0937 1.0938 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 1 2 3 3 3 8 8 17 4 4 4 7 7 19 3 3 11 4 4 12 5 5 9 6 6 10 9 9 9 21 21 22 10 10 10 24 24 25 11 11 11 27 27 28 12 12 12 30 30 31 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 10 11 12 8 17 18 17 18 18 7 19 20 19 20 20 11 13 13 12 14 14 9 15 15 10 16 16 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 117.3896 117.0245 115.4185 115.4302 109.526 110.3116 110.7496 109.015 108.5688 108.6272 109.5209 110.1481 110.5769 109.1269 108.6608 108.7731 116.2287 127.3092 116.4543 115.8702 127.669 116.4532 115.64 128.3808 115.9764 115.6437 128.3744 115.979 109.9838 109.6452 110.5727 109.646 108.3867 108.5769 109.9866 109.6477 110.5737 109.6386 108.384 108.5804 109.8051 110.5041 109.9582 108.4428 109.7464 108.3521 109.8044 110.5074 109.961 108.4426 109.7463 108.347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 10 10 10 8 8 1 1 2 2 3 3 3 17 17 17 18 18 18 3 3 13 13 3 3 3 11 11 11 4 4 14 14 4 4 4 12 12 12 5 5 5 9 9 9 6 6 6 10 10 10 3 3 3 3 3 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 9 9 8 8 8 10 10 11 11 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 17 18 11 13 7 19 20 12 14 9 15 10 16 4 19 20 4 19 20 4 19 20 5 15 5 15 21 22 23 21 22 23 6 16 6 16 24 25 26 24 25 26 27 28 29 27 28 29 30 31 32 30 31 32 -178.1633 61.8446 -58.4497 179.1715 0.2288 -178.1547 61.8201 -58.4382 179.1824 0.2251 179.5348 0.1738 179.535 0.1814 -60.7613 59.8866 178.3534 60.0209 -179.3312 -60.8644 178.1959 -61.1562 57.3107 -88.5025 90.9403 90.5582 -89.999 -56.764 63.878 -176.4331 124.2953 -115.0627 4.6262 -88.5075 90.9287 90.5706 -89.9931 -56.7588 63.8774 -176.427 124.2891 -115.0747 4.6209 61.9149 -178.5035 -58.9369 -117.4443 2.1373 121.7039 61.9522 -178.4649 -58.9008 -117.3996 2.1833 121.7474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7202 LenP2D= 23188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.02D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00249 0.00353 0.00693 0.00701 0.00762 0.00777 0.00889 0.01100 0.01180 0.01344 0.02171 0.02401 0.03144 0.03340 0.03822 0.04588 0.05053 0.05391 0.06207 0.06250 0.06498 0.07101 0.07379 0.07390 0.07427 0.07465 0.07494 0.07562 0.10953 0.11355 0.12511 0.13730 0.14961 0.15683 0.15879 0.16000 0.16000 0.16000 0.16001 0.16006 0.16028 0.16076 0.16088 0.16253 0.19161 0.21799 0.21935 0.22592 0.24999 0.25000 0.25000 0.25002 0.25044 0.25619 0.26111 0.29009 0.29938 0.30591 0.31780 0.31895 0.32170 0.32348 0.32698 0.32809 0.34047 0.34059 0.34110 0.34210 0.34351 0.34377 0.34391 0.34392 0.34401 0.34416 0.34464 0.34476 0.34494 0.34504 0.34656 0.36753 0.37195 0.38648 0.46758 0.49653 0.51070 0.58950 0.68243 0.71219 0.72084 RFO step: Lambda=-2.56625145D-07. 1 2 3 0.00277929 0.00000289 0.00000000 0.00000168 0.00000026 0.00000026 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 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 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 2.56714 2.56711 2.79796 2.52742 2.79791 2.52745 2.59083 2.59080 2.91319 2.10893 2.10867 2.10890 2.10869 2.76425 2.90236 2.76413 2.90238 2.86583 2.86587 2.09563 2.09575 2.08381 2.09570 2.09565 2.08382 2.09640 2.08301 2.09596 2.09641 2.08302 2.09595 2.07182 2.07220 2.02435 2.02423 1.92104 1.96616 1.96639 1.88308 1.88384 1.83872 1.92111 1.96719 1.96551 1.88312 1.88357 1.83871 2.09853 2.14325 2.04140 2.09849 2.14345 2.04124 2.06574 2.11670 2.10073 2.06565 2.11680 2.10074 1.92917 1.92944 1.89457 1.86270 1.92472 1.92345 1.92898 1.92964 1.89457 1.86273 1.92394 1.92419 1.92711 1.90250 1.92375 1.93041 1.84362 1.93620 1.92715 1.90253 1.92371 1.93028 1.84362 1.93629 -3.13758 1.04324 -1.03409 -3.14142 -0.00005 3.13523 1.03208 -1.04534 -3.14151 -0.00098 3.14135 -0.00169 3.14154 -0.00148 3.13981 -0.99030 0.98850 -0.99164 1.16144 3.14024 0.98729 3.14037 -1.16402 3.14032 0.00015 -0.00107 -3.14123 -1.02552 1.03296 -3.13858 2.11586 -2.10885 0.00280 3.14127 0.00109 0.00067 -3.13951 -1.03142 1.02710 3.13978 2.10914 -2.11552 -0.00283 1.04292 -3.11635 -0.98738 -2.10014 0.02377 2.15274 1.04346 -3.11593 -0.98685 -2.09959 0.02421 2.15329 -0.00003 -0.00001 -0.00004 -0.00002 -0.00006 -0.00008 -0.00004 -0.00001 0.00003 0.00000 0.00004 0.00000 0.00005 0.00001 0.00002 0.00007 0.00002 0.00004 0.00002 0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00004 0.00002 -0.00002 0.00002 0.00003 -0.00002 0.00002 0.00012 -0.00001 -0.00006 0.00000 0.00001 -0.00001 0.00005 0.00001 -0.00007 0.00000 0.00000 -0.00002 0.00005 0.00003 -0.00005 0.00000 0.00007 -0.00004 -0.00004 0.00009 -0.00012 0.00003 -0.00004 0.00001 0.00004 0.00000 -0.00003 0.00003 0.00003 -0.00004 0.00003 0.00001 -0.00005 0.00002 0.00002 -0.00004 0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00011 -0.00009 -0.00010 0.00003 0.00003 -0.00009 0.00000 0.00009 0.00002 0.00010 0.00006 0.00014 0.00005 0.00013 0.00005 0.00005 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00004 0.00004 0.00007 -0.00004 0.00004 -0.00001 -0.00002 0.00006 0.00007 0.00005 -0.00017 0.00030 0.00009 -0.00030 0.00001 0.00005 -0.00023 0.00035 0.00011 -0.00028 -0.00002 0.00008 -0.00014 0.00006 0.00008 -0.00016 0.00008 0.00014 -0.00015 0.00002 0.00015 -0.00016 0.00001 0.00010 -0.00018 0.00016 0.00001 -0.00026 0.00017 0.00006 -0.00018 0.00020 0.00001 -0.00024 0.00015 -0.00001 0.00008 -0.00009 0.00003 -0.00009 0.00009 -0.00002 0.00009 -0.00009 0.00003 -0.00009 0.00008 0.00072 0.00069 0.00058 -0.00019 0.00037 0.00078 0.00075 0.00069 -0.00020 0.00043 -0.00017 0.00013 -0.00015 0.00015 0.00018 0.00000 -0.00010 0.00006 -0.00012 -0.00022 -0.00003 -0.00021 -0.00031 0.00045 0.00016 -0.00009 -0.00037 -0.00074 -0.00078 -0.00058 -0.00019 -0.00023 -0.00003 0.00045 0.00016 -0.00014 -0.00043 -0.00048 -0.00055 -0.00034 0.00013 0.00006 0.00026 -0.00036 -0.00028 -0.00018 -0.00006 0.00002 0.00011 -0.00036 -0.00027 -0.00018 -0.00006 0.00003 0.00012 -0.00005 -0.00001 -0.00003 0.00001 -0.00010 -0.00007 -0.00009 -0.00005 0.00022 -0.00003 0.00005 -0.00003 0.00006 -0.00007 -0.00003 0.00012 -0.00002 0.00006 0.00001 0.00005 -0.00002 -0.00007 0.00006 0.00002 -0.00009 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00047 0.00001 -0.00024 -0.00002 0.00009 0.00013 0.00004 0.00000 -0.00021 -0.00007 0.00003 -0.00001 0.00007 0.00004 -0.00008 -0.00005 0.00010 0.00005 -0.00015 0.00017 -0.00024 0.00007 -0.00015 0.00010 0.00005 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00006 0.00006 -0.00031 0.00021 0.00002 -0.00004 0.00002 0.00005 -0.00013 0.00009 -0.00014 0.00002 0.00010 0.00011 0.00001 -0.00011 -0.00011 -0.00004 0.00008 0.00013 0.00002 -0.00007 -0.00046 -0.00061 -0.00064 0.00028 -0.00004 0.00087 0.00081 0.00083 0.00033 0.00021 0.00006 -0.00019 -0.00021 -0.00031 0.00125 0.00128 0.00120 0.00147 0.00150 0.00142 0.00129 0.00132 0.00124 0.00054 0.00078 0.00085 0.00108 -0.00164 -0.00158 -0.00131 -0.00195 -0.00189 -0.00162 -0.00032 -0.00022 -0.00020 -0.00011 -0.00093 -0.00089 -0.00079 -0.00105 -0.00100 -0.00091 -0.00062 -0.00056 -0.00062 -0.00087 -0.00080 -0.00086 -0.00077 -0.00070 -0.00077 -0.00086 -0.00080 -0.00087 -0.00006 -0.00002 -0.00015 -0.00010 -0.00019 -0.00017 -0.00006 -0.00002 0.00013 -0.00003 0.00014 -0.00001 0.00016 -0.00001 0.00011 0.00016 0.00011 0.00011 0.00005 0.00006 -0.00001 -0.00007 0.00007 0.00002 -0.00009 0.00007 -0.00005 0.00006 0.00007 -0.00006 0.00006 0.00046 -0.00001 -0.00018 0.00005 0.00014 -0.00004 0.00034 0.00009 -0.00051 -0.00005 0.00009 -0.00024 0.00041 0.00015 -0.00036 -0.00007 0.00019 -0.00010 -0.00009 0.00025 -0.00040 0.00015 -0.00002 -0.00005 0.00006 0.00014 -0.00018 0.00004 0.00011 -0.00021 0.00022 0.00007 -0.00057 0.00038 0.00007 -0.00022 0.00022 0.00006 -0.00037 0.00024 -0.00015 0.00010 0.00001 0.00014 -0.00008 -0.00002 -0.00013 0.00004 -0.00002 0.00016 -0.00007 0.00001 0.00026 0.00008 -0.00006 0.00009 0.00033 0.00165 0.00156 0.00152 0.00013 0.00064 -0.00011 -0.00006 -0.00036 -0.00016 0.00143 0.00129 0.00111 0.00153 0.00138 0.00120 0.00126 0.00111 0.00093 0.00099 0.00094 0.00076 0.00071 -0.00238 -0.00236 -0.00188 -0.00215 -0.00213 -0.00165 0.00014 -0.00006 -0.00034 -0.00054 -0.00141 -0.00143 -0.00113 -0.00092 -0.00094 -0.00064 -0.00098 -0.00084 -0.00080 -0.00093 -0.00079 -0.00075 -0.00112 -0.00098 -0.00095 -0.00092 -0.00077 -0.00075 2.56708 2.56710 2.79781 2.52732 2.79772 2.52727 2.59077 2.59078 2.91333 2.10890 2.10882 2.10889 2.10885 2.76424 2.90247 2.76430 2.90250 2.86594 2.86592 2.09569 2.09574 2.08374 2.09576 2.09567 2.08373 2.09647 2.08296 2.09601 2.09648 2.08296 2.09601 2.07228 2.07219 2.02418 2.02427 1.92118 1.96612 1.96673 1.88317 1.88333 1.83867 1.92120 1.96695 1.96593 1.88326 1.88321 1.83864 2.09871 2.14316 2.04131 2.09874 2.14305 2.04139 2.06573 2.11666 2.10080 2.06579 2.11662 2.10078 1.92927 1.92923 1.89479 1.86277 1.92415 1.92382 1.92906 1.92942 1.89479 1.86278 1.92357 1.92443 1.92696 1.90260 1.92376 1.93055 1.84354 1.93618 1.92702 1.90258 1.92370 1.93045 1.84355 1.93630 -3.13732 1.04332 -1.03415 -3.14133 0.00028 3.13688 1.03364 -1.04382 -3.14138 -0.00034 3.14123 -0.00175 3.14118 -0.00164 3.14124 -0.98901 0.98960 -0.99011 1.16282 3.14144 0.98855 3.14148 -1.16309 3.14131 0.00109 -0.00031 -3.14052 -1.02790 1.03060 -3.14046 2.11371 -2.11097 0.00116 3.14141 0.00103 0.00033 -3.14005 -1.03283 1.02567 3.13865 2.10822 -2.11646 -0.00348 1.04194 -3.11719 -0.98818 -2.10107 0.02298 2.15199 1.04233 -3.11690 -0.98780 -2.10051 0.02344 2.15254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000030 0.009577 0.002779 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.719874e-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 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 7 9 8 10 11 12 8 17 18 19 20 11 13 12 14 15 16 21 22 23 24 25 26 27 28 29 30 31 32 1.3585 1.3585 1.4806 1.3375 1.4806 1.3375 1.371 1.371 1.5416 1.116 1.1159 1.116 1.1159 1.4628 1.5359 1.4627 1.5359 1.5165 1.5166 1.109 1.109 1.1027 1.109 1.109 1.1027 1.1094 1.1023 1.1091 1.1094 1.1023 1.1091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 8 1 2 3 3 3 8 8 17 4 4 4 7 7 19 3 3 11 4 4 12 5 5 9 6 6 10 9 9 9 21 21 22 10 10 10 24 24 25 11 11 11 27 27 28 12 12 12 30 30 31 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 10 11 12 8 17 18 17 18 18 7 19 20 19 20 20 11 13 13 12 14 14 9 15 15 10 16 16 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 118.7067 118.7285 115.987 115.9797 110.0675 112.6526 112.6658 107.8927 107.9358 105.3509 110.0714 112.7115 112.6157 107.8947 107.9207 105.3502 120.2368 122.7994 116.9638 120.2347 122.8107 116.9546 118.3585 121.2782 120.3632 118.3529 121.2837 120.3634 110.533 110.5489 108.5511 106.725 110.2785 110.2053 110.5225 110.5601 108.5511 106.7265 110.2338 110.2478 110.4152 109.0054 110.2228 110.6042 105.6315 110.9361 110.4174 109.0072 110.2205 110.5971 105.6316 110.9413 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 10 10 10 8 8 1 1 2 2 3 3 3 17 17 17 18 18 18 3 3 13 13 3 3 3 11 11 11 4 4 14 14 4 4 4 12 12 12 5 5 5 9 9 9 6 6 6 10 10 3 3 3 3 3 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 7 7 7 9 9 8 8 8 10 10 11 11 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 8 17 18 11 13 7 19 20 12 14 9 15 10 16 4 19 20 4 19 20 4 19 20 5 15 5 15 21 22 23 21 22 23 6 16 6 16 24 25 26 24 25 26 27 28 29 27 28 29 30 31 32 30 31 -179.7699 59.7732 -59.2492 -179.9903 -0.0028 179.6356 59.1339 -59.8937 -179.9955 -0.056 179.9859 -0.0968 179.9967 -0.0849 179.8976 -56.7401 56.6369 -56.8167 66.5456 179.9226 56.5676 179.9299 -66.6932 179.927 0.0088 -0.0612 -179.9794 -58.7581 59.1842 -179.8272 121.2297 -120.8279 0.1607 179.9815 0.0623 0.0386 -179.8806 -59.0962 58.8484 179.8963 120.8451 -121.2103 -0.1624 59.7551 -178.5536 -56.5726 -120.3292 1.3621 123.3431 59.7856 -178.5294 -56.5422 -120.2976 1.3873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.1325999999999 AuxInfo=1/0/N:13,14,15,16,7,8,9,10,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.2,12.2,13.2,14.2,15.1,16.1/rA:32O1O1N2N2N2N2CCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4s7;s3;s4;s5s9;s6s10;s9;s10;s11;s12;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.947873 0.000000 4.313299 6.776337 0.000000 6.778756 4.304784 2.856775 0.000000 1.369651 9.247130 3.091108 5.740434 0.000000 9.247119 1.369512 5.736932 3.083335 8.414644 0.000000 5.691555 6.565852 1.455852 2.436844 4.399755 5.366063 0.000000 6.566031 5.691430 2.429621 1.464880 5.366180 4.399715 1.518479 0.000000 3.624220 7.754850 1.287350 4.063541 2.370861 6.796574 2.345459 3.627108 0.000000 7.755105 3.624129 4.059388 1.283185 6.796779 2.370813 3.626963 2.345338 5.297754 0.000000 2.254065 8.311749 2.370998 4.986819 1.296381 7.515758 3.719827 4.788234 1.501814 6.122764 0.000000 8.311949 2.253998 4.984289 2.362990 7.515943 1.296268 4.788128 3.719740 6.122711 1.501812 6.742663 0.000000 4.475607 8.667804 2.499842 5.004958 3.264893 7.671648 2.868145 4.371493 1.500238 6.279229 2.552172 7.170395 0.000000 8.668046 4.475539 4.999974 2.499983 7.671821 3.264917 4.371305 2.867963 6.279243 1.500194 7.170435 2.552117 7.196125 0.000000 2.819594 7.993020 3.266564 5.374035 2.524028 7.410610 4.566977 5.545952 2.550023 6.455592 1.505504 6.759162 3.412052 7.699492 0.000000 7.993287 2.819536 5.373910 3.258865 7.410875 2.523860 5.545854 4.566857 6.455587 2.550056 6.759213 1.505503 7.699512 3.411986 6.671668 0.000000 6.239887 6.337306 2.104948 2.673078 4.979861 5.187897 1.096727 2.143312 2.674679 3.876960 4.086295 4.861074 2.843049 4.769995 4.668493 5.780940 0.000000 5.883292 7.564834 2.109986 3.377850 4.527124 6.317492 1.096222 2.137203 2.658477 4.456505 4.070402 5.737721 2.798428 4.935249 5.144293 6.505491 1.781162 0.000000 6.337879 6.237103 2.668387 2.110789 5.188773 4.977301 2.144744 1.096723 3.878178 2.671907 4.861692 4.083336 4.771931 2.840564 5.780915 4.665191 3.048507 2.464503 0.000000 7.566031 5.879978 3.370436 2.115681 6.318814 4.523907 2.138330 1.096144 4.457660 2.655581 5.738623 4.067371 4.936849 2.795978 6.505732 5.141654 2.462225 2.431766 1.782723 0.000000 5.387333 8.217562 2.827469 4.823933 4.217139 7.241774 2.831250 4.310309 2.136836 6.096522 3.299258 6.916286 1.092973 7.076560 3.823540 7.604812 2.389965 2.913756 4.939159 4.734589 0.000000 4.895789 9.223235 2.862168 5.292161 3.614773 8.125808 2.920298 4.375641 2.132657 6.521200 3.236592 7.584970 1.093095 7.238038 4.342703 8.174292 3.082757 2.435092 4.654693 4.807789 1.786840 0.000000 4.184415 9.454206 3.360232 5.965768 3.186957 8.539621 3.934403 5.420695 2.144774 7.241613 2.575384 8.040584 1.093704 8.215178 3.249346 8.468773 3.877540 3.866064 5.775849 6.023886 1.773386 1.775606 0.000000 8.217895 5.387178 4.819612 2.829710 7.242027 4.217055 4.310131 2.831038 6.096623 2.136769 6.916405 3.299136 7.076648 1.092888 7.604854 3.823413 4.937407 4.733408 2.387555 2.912300 7.118294 7.021441 8.079503 0.000000 9.223436 4.895902 5.285730 2.864145 8.125919 3.615022 4.375443 2.920144 6.521195 2.132689 7.584999 3.236689 7.238000 1.093148 8.174298 4.342765 4.652159 4.805524 3.081189 2.432648 7.021322 7.190227 8.301166 1.786733 0.000000 9.454416 4.184390 5.961390 3.358226 8.539764 3.186993 5.420450 3.934160 7.241562 2.144697 8.040571 2.575315 8.215113 1.093637 8.468699 3.249267 5.773964 6.022267 3.874794 3.863434 8.079346 8.301134 9.214648 1.773233 1.775634 0.000000 2.870858 7.665248 3.649090 5.381573 2.879985 7.195280 5.016713 5.746091 3.253023 6.316891 2.139664 6.460156 4.354455 7.569784 1.093592 6.142757 5.215994 5.694775 5.881714 6.773243 4.761462 5.225949 4.294334 7.457160 8.173850 8.236791 0.000000 3.879732 7.336069 3.165759 4.945897 3.379236 6.775089 4.248631 5.239026 2.567542 6.053429 2.148639 6.283699 3.259315 7.384031 1.093831 6.367939 4.112170 4.941410 5.672718 6.118433 3.349424 4.298197 3.234949 7.437895 7.782665 8.148734 1.774618 0.000000 2.833927 8.965443 4.207283 6.436862 2.865879 8.431069 5.461899 6.548601 3.282032 7.537580 2.141523 7.823615 3.798655 8.781051 1.093492 7.719709 5.503930 5.930896 6.784861 7.475907 4.241926 4.723873 3.311911 8.675595 9.230818 9.559958 1.788774 1.773524 0.000000 7.664668 2.871336 5.381979 3.640335 7.194725 2.880052 5.745434 5.016130 6.316127 3.252809 6.459400 2.139716 7.569108 4.354253 6.141999 1.093674 5.881801 6.772741 5.212340 5.691852 7.456506 8.173139 8.236143 4.761082 5.225910 4.294295 5.542676 5.807789 7.138533 0.000000 7.337109 3.879630 4.947108 3.160306 6.776101 3.379081 5.239407 4.248794 6.054172 2.567664 6.284556 2.148647 7.384771 3.258984 6.368809 1.093788 5.673342 6.118952 4.109032 4.939420 7.438570 7.783293 8.149578 3.349056 4.298010 3.234367 5.809353 6.228533 7.428314 1.774647 0.000000 8.965799 2.833418 6.436674 4.200015 8.431455 2.865528 6.548652 5.462031 7.537634 3.282322 7.823689 2.141518 8.781103 3.799086 7.719579 1.093441 6.784704 7.475712 5.500948 5.928416 8.675518 9.230933 9.560027 4.242388 4.724368 3.312407 7.139130 7.427240 8.755174 1.788798 1.773391 0.000000 0.8107629 0.1979705 0.1822768 -13.73089 -9.70229 -9.70165 -9.69834 -9.69815 -9.68779 -9.68775 -9.64376 -9.64357 -9.62598 -9.62560 -0.63614 -0.63188 -0.62327 -0.61145 -0.49729 -0.46980 -0.44128 -0.44120 -0.43642 -0.38325 -0.38212 -0.35311 -0.28446 -0.26300 -0.23094 -0.21947 -0.19390 -0.19189 -0.18785 -0.18036 -0.16589 -0.15621 -0.14686 -0.14177 -0.12731 -0.12672 -0.12295 -0.12273 -0.12009 -0.09865 -0.09577 -0.05876 -0.05446 -0.02311 -0.02259 -0.01791 -0.01659 0.02422 0.02554 0.04463 0.05162 0.12947 0.12990 0.16385 0.16412 0.19329 0.20264 0.26701 0.26750 0.28486 0.28751 0.30867 0.31832 0.32318 0.33327 0.34000 0.34674 0.35060 0.35090 0.36039 0.36352 0.37662 0.37948 0.38390 0.39533 0.40369 0.40946 0.41311 0.41414 0.42635 0.42696 0.44683 0.45363 0.45745 0.45953 0.46678 0.46933 0.48685 0.49114 0.49640 0.49999 0.50954 0.51829 0.52097 0.53938 0.54084 0.55402 0.57195 0.57764 0.58704 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0.27895 0.51317 0.24315 0.51122 0.25559 0.51839 0.29004 0.51499 0.29024 0.51120 0.25570 0.51843 0.29015 0.51501 0.29017 0.0158 10.6050 0.0006 10.6051 -279.5670 -119.2760 -117.5017 -0.0157 -49.3842 -0.0026 -107.4521 52.8389 54.6132 -0.0157 -49.3842 -0.0026 0.1571 29.2402 0.0029 0.0177 231.1836 0.0205 0.0187 17.1828 -0.0245 61.4356 -10244.8633 -1417.2329 -726.0740 -0.0127 -1020.0412 -0.0254 0.0001 17.3288 0.0085 -1707.7359 -1529.4002 -393.6515 0.0548 -37.2572 -0.0367 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 0 208.1325999999999 AuxInfo=1/0/N:13,14,15,16,7,8,9,10,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.2,12.2,13.2,14.2,15.1,16.1/rA:32O1O1N2N2N2N2CCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4s7;s3;s4;s5s9;s6s10;s9;s10;s11;s12;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.237630 0.000000 4.742987 8.500633 0.000000 8.500721 4.742804 3.778660 0.000000 1.358470 12.069389 3.653636 7.327457 0.000000 12.069678 1.358458 7.327527 3.653523 10.945467 0.000000 6.064253 7.213107 1.480615 2.476956 4.858600 6.122340 0.000000 7.213311 6.064275 2.476918 1.480590 6.122373 4.858733 1.541596 0.000000 3.656912 9.635371 1.337453 4.893742 2.434038 8.519102 2.425559 3.728679 0.000000 9.635804 3.656724 4.893959 1.337468 8.519308 2.433900 3.728859 2.425821 6.099087 0.000000 2.314575 10.926949 2.428761 6.195076 1.371010 9.755110 3.784642 4.899316 1.462778 7.321244 0.000000 10.927018 2.314459 6.195071 2.428695 9.754940 1.370993 4.899238 3.784735 7.320931 1.462716 8.618413 0.000000 4.173430 9.836389 2.524503 5.227601 2.815083 8.861999 2.880617 4.410394 1.535864 6.542349 2.556553 7.560476 0.000000 9.837774 4.173020 5.228439 2.524661 8.863079 2.814684 4.411096 2.881374 6.543076 1.535875 7.561634 2.556385 7.289242 0.000000 2.754642 11.141733 2.906891 6.541711 2.517643 9.882955 4.387176 5.103521 2.585003 7.485010 1.516530 8.885140 3.965937 7.413032 0.000000 11.141182 2.754595 6.541395 2.906810 9.882217 2.517714 5.103150 4.387059 7.484271 2.584971 8.884630 1.516551 7.411394 3.965836 9.391758 0.000000 6.347798 7.214980 2.170361 2.677622 5.092810 6.220513 1.115999 2.163127 2.781618 3.949447 4.170576 4.948057 2.849971 4.813454 4.933629 4.950297 0.000000 6.345330 7.217236 2.170415 2.676251 5.089711 6.223862 1.115861 2.163595 2.778326 3.951937 4.168462 4.949249 2.842953 4.820155 4.934113 4.948078 1.774806 0.000000 7.217575 6.345401 2.676972 2.171047 6.223522 5.089575 2.163140 1.115980 3.951616 2.778677 4.949784 4.168922 4.817844 2.842452 4.949834 4.934542 2.513782 3.078044 0.000000 7.215028 6.348329 2.676513 2.169786 6.220861 5.093739 2.163403 1.115871 3.949265 2.782116 4.947576 4.170745 4.814384 2.852483 4.949197 4.933356 3.077910 2.515745 1.774790 0.000000 4.915362 9.445711 2.854863 4.976556 3.588073 8.531778 2.850249 4.340112 2.187113 6.291930 3.298562 7.213215 1.108960 7.148526 4.620268 6.966418 2.390304 2.970490 4.656008 4.979700 0.000000 4.911234 9.451088 2.857747 4.980192 3.584608 8.537332 2.856049 4.343385 2.187363 6.296702 3.296313 7.217982 1.109024 7.154423 4.618824 6.970429 2.985868 2.389190 4.985894 4.654109 1.779770 0.000000 3.540737 10.932581 3.394937 6.329516 2.247909 9.964615 3.959233 5.473694 2.156960 7.641755 2.563010 8.661093 1.102705 8.355023 4.078713 8.479810 3.911951 3.906651 5.823976 5.821054 1.814770 1.814016 0.000000 9.451558 4.910848 4.980341 2.856976 8.536896 3.584128 4.342311 2.855811 6.296001 2.187015 7.218419 3.295964 7.151520 1.108994 6.972601 4.617840 4.650354 4.986192 2.387817 2.988045 6.957017 7.187262 8.183432 0.000000 9.448665 4.914890 4.978531 2.856041 8.535027 3.587732 4.342995 2.852227 6.294661 2.187475 7.215690 3.298591 7.152115 1.108970 6.968045 4.621094 4.981096 4.661585 2.970275 2.394160 7.181970 6.964356 8.184377 1.779772 0.000000 10.934044 3.540209 6.330347 3.395047 9.965712 2.247404 5.474318 3.959948 7.642454 2.156976 8.662293 2.562792 8.354898 1.102712 8.481598 4.078522 5.819945 5.826258 3.906163 3.914512 8.180507 8.186294 9.429189 1.814312 1.814447 0.000000 2.747183 11.772606 3.669738 7.224045 2.840174 10.505437 5.117624 5.789428 3.314238 8.132530 2.168932 9.536891 4.595914 7.999156 1.109369 10.068719 5.787292 5.505780 5.740185 5.455045 5.403689 5.097614 4.597924 7.641772 7.424840 9.047878 0.000000 3.833837 10.213336 2.398998 5.724651 3.405135 8.927463 3.807173 4.252233 2.624277 6.565308 2.145613 7.995341 4.150145 6.382675 1.102282 8.618291 4.453441 4.465380 4.023721 4.035419 4.693305 4.702770 4.533832 5.926206 5.928554 7.436280 1.818346 0.000000 2.704310 11.816464 3.699194 7.264913 2.816696 10.549362 5.149662 5.830002 3.329605 8.175372 2.166309 9.579746 4.604698 8.042598 1.109132 10.109340 5.538977 5.811387 5.503444 5.776396 5.117418 5.409460 4.594361 7.476169 7.675507 9.092146 1.767470 1.821789 0.000000 11.772349 2.747684 7.224832 3.669081 10.505114 2.840500 5.790556 5.116958 8.132543 3.314040 9.536939 2.168979 7.997974 4.596157 10.069276 1.109370 5.743189 5.456270 5.786938 5.503416 7.635642 7.427423 9.046834 5.401906 5.101215 4.597296 10.667699 9.310708 10.855490 0.000000 10.212532 3.833781 5.724156 2.398974 8.926507 3.405192 4.251686 3.806966 6.564384 2.624306 7.994598 2.145657 6.380903 4.150147 8.618003 1.102285 4.025790 4.032307 4.455801 4.462966 5.919892 5.930888 7.434331 4.691916 4.704196 4.533773 9.309783 7.922587 9.343621 1.818271 0.000000 11.815431 2.703793 7.263474 3.699667 10.548027 2.816565 5.828127 5.150068 8.173789 3.329724 9.578560 2.166297 8.040337 4.604215 10.108717 1.109129 5.501511 5.772787 5.541419 5.811887 7.469554 7.677722 9.089382 5.113597 5.411101 4.594516 10.854394 9.343244 10.752721 1.767470 1.821846 0.000000 1.8881444 0.1305899 0.1227066 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 6850 LenP2D= 22049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.95D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -758.416160194379 -758.304631008627 0.111529185752 -758.065379395598 0.239251613029 -755.134415159561 2.930964236037 -755.134500861639 -0.000085702078 -754.236478429066 0.898022432572 -756.751249267204 -2.514770838138 -749.983996151969 6.767253115235 -758.579774683856 -8.595778531887 -758.780385861234 -0.200611177378 -758.876663528034 -0.096277666799 -758.904418842118 -0.027755314084 -758.907161705086 -0.002742862968 -758.908877696694 -0.001715991607 -758.909035797431 -0.000158100738 -758.909082543414 -0.000046745983 -758.909085853829 -0.000003310415 -758.909086235556 -0.000000381727 -758.909086345231 -0.000000109675 -758.909086359612 -0.000000014381 -758.909086360495 -0.000000000883 -758.909086360564 -0.000000000069 -758.909086360569 -0.000000000005 -758.909086360548 0.000000000021 -758.909086361 24 7.566416356825e+02 -3.869730149040e+03 1.322148927593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.21231160e-03 4.17234665e+00 2.51206711e-04 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011383789 -0.010333688 0.007732308 -0.011444102 -0.010482507 -0.007829687 -0.013239322 0.002888195 0.008495137 0.021192711 0.008162357 -0.009183744 0.025033466 0.001360045 0.032667583 -0.025028934 0.001498163 -0.032610751 -0.006809389 0.001280897 0.003278808 0.004569803 -0.001548155 -0.004233767 0.020124456 -0.031231064 0.012084900 -0.025176989 -0.032648026 -0.010366344 -0.027734428 0.015909830 -0.035825655 0.026977309 0.015644271 0.036088259 0.002275427 0.002466732 -0.008643153 -0.002094211 0.002662825 0.008559732 0.002079916 0.002698184 0.000897699 -0.002065234 0.002663906 -0.000962258 -0.003465796 0.002805284 -0.010080592 0.006744874 0.012749191 -0.000044204 0.003429743 0.002724367 0.009821944 -0.006710100 0.012533224 0.000061154 -0.005850452 0.007505970 -0.009832184 0.001173253 0.011003486 0.001620301 0.004333581 -0.002107706 0.000267982 0.005861130 0.007490761 0.009862633 -0.001185227 0.010928225 -0.001594409 -0.004352831 -0.002153540 -0.000292979 -0.000297842 -0.009817993 0.003637819 -0.006661218 0.002016750 -0.005700887 0.009776797 -0.009445693 -0.001417727 0.000280714 -0.009786383 -0.003605998 0.006689013 0.002029145 0.005732619 -0.009809908 -0.009467053 0.001415462 0.036088259 0.012552128 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -759.020785383652 -759.021092723102 -0.000307339450 -759.021094850083 -0.000002126981 -759.021095763397 -0.000000913314 -759.021072386008 0.000023377389 -759.021068923031 0.000003462978 -759.021072637305 -0.000003714274 -759.021072670285 -0.000000032980 -759.021072719178 -0.000000048893 -759.021072721689 -0.000000002511 -759.021072722374 -0.000000000686 -759.021072722566 -0.000000000192 -759.021072722582 -0.000000000016 -759.021072723 13 7.554551257697e+02 -3.780558268829e+03 1.277699211226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 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 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 -18.469326 -18.469323 -13.778994 -13.778989 -13.737133 -13.737121 -9.706117 -9.706112 -9.689014 -9.688929 -9.671502 -9.671490 -9.667371 -9.667365 -9.655339 -9.655338 -0.676527 -0.676509 -0.597269 -0.585700 -0.494425 -0.481130 -0.440188 -0.427696 -0.415969 -0.386911 -0.384467 -0.344990 -0.284056 -0.269726 -0.206963 -0.193182 -0.186631 -0.184769 -0.171822 -0.164034 -0.157573 -0.157394 -0.151069 -0.134405 -0.133925 -0.128797 -0.117359 -0.108274 -0.107216 -0.100887 -0.096262 -0.082962 -0.073987 -0.064037 -0.063643 -0.018135 -0.016446 -0.016021 -0.013772 0.041375 0.045146 0.079591 0.083110 0.116463 0.116600 0.175845 0.182946 0.266484 0.269517 0.292012 0.295084 0.315640 0.324773 0.336860 0.344440 0.352792 0.357351 0.357462 0.371748 0.375191 0.377116 0.378197 0.379437 0.388113 0.406034 0.409696 0.409751 0.411298 0.415199 0.420270 0.435551 0.439017 0.442892 0.452499 0.464495 0.466628 0.467246 0.471154 0.479721 0.484631 0.484805 0.486183 0.498705 0.512474 0.526050 0.543696 0.552668 0.558369 0.570177 0.577275 0.585658 0.591207 0.621893 0.626373 0.643289 0.661219 0.665071 0.686138 0.689551 0.697770 0.712438 0.721115 0.725282 0.727487 0.736056 0.751352 0.756736 0.757924 0.791608 0.794536 0.800364 0.831430 0.832330 0.839051 0.844844 0.849221 0.900957 0.915906 0.925325 0.950868 0.953622 0.969212 1.007823 1.014816 1.023462 1.034752 1.058971 1.090518 1.102387 1.118123 1.154181 1.163118 1.182555 1.194982 1.204580 1.217406 1.243036 1.251842 1.291878 1.302433 1.303073 1.319417 1.320691 1.373195 1.380188 1.391229 1.391858 1.397475 1.404339 1.468392 1.479404 1.544930 1.551091 1.583418 1.639073 1.640336 1.742361 1.771250 1.883693 1.886488 22.642039 22.655280 22.773837 22.838294 22.847127 22.856469 22.864618 22.892764 22.932521 22.934523 31.738478 31.739412 31.801875 31.815414 41.779572 41.780383 29.121277 29.121276 22.049060 22.049062 22.047526 22.047638 15.957452 15.957455 15.958537 15.956996 15.955831 15.955856 15.955072 15.955076 15.956873 15.956922 2.414372 2.414500 1.793996 1.857838 1.752584 1.956233 1.712183 1.419062 1.532961 1.766316 1.662109 1.640156 1.869583 1.515261 1.699840 0.882040 1.357235 1.262938 1.147374 0.908891 1.313801 1.740972 0.950322 0.954731 0.958540 1.344548 1.377115 1.729610 1.681605 1.257665 1.117603 1.430925 1.575777 1.485739 1.492778 1.449616 1.378148 1.911549 1.923237 1.745184 1.837930 1.846668 1.912538 2.371304 2.372277 2.020611 2.090235 1.683186 1.689786 1.094226 1.114485 1.188118 0.969122 0.996643 1.057786 1.154960 1.147613 1.637106 1.070708 1.158970 1.191078 1.153440 1.539977 1.747396 1.279953 1.064262 1.103432 1.162246 1.299859 2.201889 2.048246 1.219747 1.537495 1.248428 1.209904 1.088362 0.986344 1.461840 1.287743 1.828281 1.695303 1.415434 1.644942 1.015863 1.828525 1.383470 2.166955 2.382648 2.797331 1.986160 2.255126 2.696181 1.326260 1.381928 2.220302 1.559075 2.985200 2.238624 2.015675 2.359881 2.421690 2.067134 1.593365 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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0.29527 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 O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.487437 -0.487437 -0.113748 -0.113732 -0.106601 -0.106617 -0.418739 -0.418837 0.062252 0.062165 0.016180 0.016273 -0.800844 -0.800843 -0.804556 -0.804537 0.176988 0.177118 0.176807 0.177294 0.189727 0.189771 0.276975 0.189801 0.189672 0.276993 0.195658 0.250253 0.197046 0.195636 0.250259 0.197062 -2.00000 -4.54882977e-04 -8.07588652e-01 3.78942262e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0012 -2.0527 0.0010 2.0527 -391.1418 -101.8694 -112.2755 -0.0261 17.1009 -0.0093 -189.3795 99.8928 89.4867 -0.0261 17.1009 -0.0093 -0.0746 -64.9771 -0.0195 -0.0135 -83.5072 0.0894 -0.0168 -23.9216 -0.0097 3.5577 -21768.5090 -173.3703 -1044.6834 -2.0810 1015.0380 -0.0042 -0.6372 292.8328 -0.8200 -1703.8128 -2061.7929 -185.2865 -0.4048 92.6519 -0.0085 0 -759.0210727 9.517E-9 4.066E-5 -140.7990502,74.2678605,66.5311897,-0.0194204,12.7140947,-0.0069112 C01 [X(C10H16N4O2)] -0.0004027 -0.0006259 0.0005501 @ -0.000036577 0.000017529 0.000006355 0.000007082 0.000016517 0.000004714 -0.000051815 0.000007821 -0.000136019 0.000035173 -0.000008591 0.000126072 -0.000019348 -0.000008185 -0.000014153 -0.000007934 -0.000005771 -0.000022440 0.000130285 -0.000024560 0.000074778 -0.000144261 -0.000000650 -0.000054620 0.000010163 -0.000012895 0.000110093 0.000050493 -0.000057690 -0.000105761 0.000057461 -0.000011994 -0.000037812 -0.000046825 -0.000000078 0.000015322 0.000046350 0.000041072 -0.000000659 -0.000015002 0.000029043 0.000003809 -0.000034499 -0.000005305 0.000039417 0.000026248 0.000007069 -0.000028513 -0.000004295 0.000009959 -0.000013978 -0.000063707 0.000033708 -0.000011099 -0.000009962 0.000002418 0.000012929 0.000054822 0.000034689 0.000025408 0.000028659 -0.000023798 -0.000027170 -0.000022795 0.000010273 0.000022214 -0.000037929 -0.000033322 -0.000008986 -0.000009239 -0.000017522 0.000018225 0.000018876 0.000027135 -0.000011452 0.000042913 -0.000020542 0.000002861 0.000022947 0.000016971 -0.000001753 0.000016421 -0.000003631 -0.000004158 0.000004027 -0.000015581 0.000008255 -0.000025853 0.000017301 0.000000710 -0.000017291 -0.000005208 0.000012351 -0.000004585 -0.000016183 -0.000004938 208.1325999999999 AuxInfo=1/0/N:13,14,15,16,7,8,9,10,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.2,12.2,13.2,14.2,15.1,16.1/rA:32O1O1N2N2N2N2CCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4s7;s3;s4;s5s9;s6s10;s9;s10;s11;s12;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000116386 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H16N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.1325999999999 -2 1 AuxInfo=1/0/N:13,14,15,16,7,8,9,10,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.2,12.2,13.2,14.2,15.1,16.1/rA:32O1O1N2N2N2N2CCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4s7;s3;s4;s5s9;s6s10;s9;s10;s11;s12;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3434.inp" -scrdir="/scratch/" chk=000116386-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 000116386 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000152 0.000053 0.051870 0.014557 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.391148e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 988.3828544549 192 448 192 61 61 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 32 32 32 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 0 208.1325999999999 AuxInfo=1/0/N:13,14,15,16,7,8,9,10,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.2,12.2,13.2,14.2,15.1,16.1/rA:32O1O1N2N2N2N2CCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4s7;s3;s4;s5s9;s6s10;s9;s10;s11;s12;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.237631 0.000000 4.742987 8.500634 0.000000 8.500721 4.742805 3.778660 0.000000 1.358470 12.069389 3.653636 7.327456 0.000000 12.069678 1.358458 7.327527 3.653523 10.945467 0.000000 6.064253 7.213108 1.480615 2.476955 4.858600 6.122340 0.000000 7.213311 6.064276 2.476918 1.480590 6.122373 4.858733 1.541596 0.000000 3.656912 9.635372 1.337453 4.893742 2.434038 8.519102 2.425559 3.728679 0.000000 9.635803 3.656725 4.893959 1.337468 8.519308 2.433900 3.728859 2.425821 6.099087 0.000000 2.314576 10.926949 2.428761 6.195075 1.371011 9.755109 3.784641 4.899316 1.462777 7.321244 0.000000 10.927018 2.314459 6.195072 2.428695 9.754941 1.370993 4.899238 3.784735 7.320932 1.462716 8.618413 0.000000 4.173430 9.836389 2.524503 5.227600 2.815083 8.861998 2.880617 4.410394 1.535864 6.542348 2.556553 7.560476 0.000000 9.837774 4.173021 5.228438 2.524661 8.863079 2.814685 4.411095 2.881373 6.543076 1.535876 7.561633 2.556385 7.289242 0.000000 2.754642 11.141734 2.906892 6.541711 2.517644 9.882956 4.387176 5.103522 2.585003 7.485010 1.516530 8.885141 3.965937 7.413031 0.000000 11.141182 2.754596 6.541395 2.906810 9.882217 2.517714 5.103150 4.387059 7.484271 2.584970 8.884630 1.516551 7.411394 3.965836 9.391758 0.000000 6.347798 7.214980 2.170361 2.677621 5.092810 6.220513 1.116000 2.163127 2.781619 3.949447 4.170576 4.948056 2.849971 4.813453 4.933630 4.950296 0.000000 6.345330 7.217236 2.170415 2.676251 5.089712 6.223862 1.115861 2.163596 2.778327 3.951937 4.168462 4.949249 2.842953 4.820155 4.934114 4.948078 1.774806 0.000000 7.217575 6.345402 2.676972 2.171047 6.223521 5.089575 2.163140 1.115980 3.951616 2.778677 4.949783 4.168922 4.817844 2.842452 4.949834 4.934543 2.513783 3.078044 0.000000 7.215028 6.348329 2.676513 2.169785 6.220862 5.093739 2.163402 1.115870 3.949265 2.782116 4.947576 4.170744 4.814384 2.852482 4.949198 4.933355 3.077910 2.515745 1.774789 0.000000 4.915362 9.445712 2.854862 4.976556 3.588072 8.531778 2.850249 4.340113 2.187113 6.291930 3.298561 7.213215 1.108960 7.148525 4.620269 6.966418 2.390304 2.970490 4.656008 4.979700 0.000000 4.911234 9.451088 2.857747 4.980191 3.584608 8.537332 2.856049 4.343386 2.187364 6.296702 3.296313 7.217982 1.109024 7.154422 4.618825 6.970429 2.985868 2.389190 4.985894 4.654109 1.779771 0.000000 3.540737 10.932582 3.394937 6.329515 2.247908 9.964615 3.959233 5.473695 2.156960 7.641755 2.563010 8.661093 1.102705 8.355023 4.078713 8.479810 3.911951 3.906651 5.823976 5.821054 1.814770 1.814016 0.000000 9.451558 4.910848 4.980341 2.856976 8.536896 3.584128 4.342311 2.855811 6.296000 2.187015 7.218418 3.295965 7.151520 1.108994 6.972601 4.617840 4.650354 4.986192 2.387817 2.988044 6.957016 7.187262 8.183432 0.000000 9.448664 4.914890 4.978531 2.856041 8.535027 3.587732 4.342994 2.852226 6.294660 2.187476 7.215689 3.298591 7.152114 1.108970 6.968045 4.621094 4.981096 4.661584 2.970275 2.394160 7.181970 6.964356 8.184377 1.779771 0.000000 10.934044 3.540209 6.330347 3.395047 9.965712 2.247404 5.474318 3.959947 7.642454 2.156975 8.662292 2.562792 8.354898 1.102713 8.481598 4.078521 5.819945 5.826258 3.906164 3.914511 8.180506 8.186294 9.429189 1.814312 1.814447 0.000000 2.747183 11.772606 3.669738 7.224045 2.840174 10.505436 5.117623 5.789427 3.314237 8.132530 2.168932 9.536890 4.595913 7.999156 1.109369 10.068718 5.787292 5.505779 5.740184 5.455045 5.403689 5.097614 4.597923 7.641771 7.424840 9.047878 0.000000 3.833837 10.213335 2.398997 5.724650 3.405136 8.927462 3.807172 4.252232 2.624277 6.565308 2.145612 7.995341 4.150144 6.382674 1.102282 8.618290 4.453440 4.465379 4.023720 4.035419 4.693305 4.702770 4.533832 5.926206 5.928553 7.436280 1.818345 0.000000 2.704309 11.816464 3.699194 7.264912 2.816696 10.549362 5.149662 5.830002 3.329605 8.175373 2.166309 9.579747 4.604698 8.042598 1.109131 10.109340 5.538977 5.811387 5.503444 5.776396 5.117418 5.409461 4.594360 7.476169 7.675507 9.092146 1.767470 1.821790 0.000000 11.772349 2.747684 7.224833 3.669082 10.505114 2.840500 5.790557 5.116959 8.132544 3.314040 9.536940 2.168980 7.997974 4.596158 10.069277 1.109371 5.743189 5.456271 5.786939 5.503416 7.635643 7.427423 9.046835 5.401907 5.101216 4.597296 10.667699 9.310708 10.855491 0.000000 10.212533 3.833782 5.724156 2.398974 8.926507 3.405192 4.251687 3.806966 6.564384 2.624306 7.994598 2.145657 6.380903 4.150147 8.618004 1.102285 4.025790 4.032308 4.455802 4.462966 5.919893 5.930888 7.434331 4.691917 4.704196 4.533773 9.309783 7.922587 9.343622 1.818272 0.000000 11.815431 2.703793 7.263474 3.699667 10.548028 2.816564 5.828128 5.150068 8.173790 3.329724 9.578560 2.166297 8.040337 4.604215 10.108718 1.109129 5.501511 5.772787 5.541420 5.811887 7.469555 7.677722 9.089383 5.113597 5.411101 4.594516 10.854394 9.343244 10.752722 1.767471 1.821847 0.000000 C10H16N4O2(2-) 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 0 208.1325999999999 AuxInfo=1/0/N:13,14,15,16,7,8,9,10,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.2,12.2,13.2,14.2,15.1,16.1/rA:32O1O1N2N2N2N2CCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4s7;s3;s4;s5s9;s6s10;s9;s10;s11;s12;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8881446 0.1305899 0.1227066 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= 8256 NPrTT= 42000 LenC2= 6850 LenP2D= 22049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.95D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -758.597842909056 -758.634728592399 -0.036885683343 -758.265123120091 0.369605472308 -758.530543967818 -0.265420847728 -758.971115861071 -0.440571893253 -758.995583392669 -0.024467531597 -759.019501586979 -0.023918194310 -759.020096564351 -0.000594977372 -759.021006754965 -0.000910190614 -759.021163240252 -0.000156485287 -759.021166025723 -0.000002785470 -759.021095528144 0.000070497579 -759.021093435296 0.000002092848 -759.021095853226 -0.000002417930 -759.021095798656 0.000000054570 -759.021095950689 -0.000000152033 -759.021095957676 -0.000000006987 -759.021095958894 -0.000000001218 -759.021095959072 -0.000000000178 -759.021095959081 -0.000000000009 -759.021095959103 -0.000000000023 -759.021095959 21 7.554552142875e+02 -3.780558645256e+03 1.277699480554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256576. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.07D-15 1.01D-09 XBig12= 1.77D+03 3.37D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.07D-15 1.01D-09 XBig12= 2.02D+03 1.64D+01. 96 vectors produced by pass 2 Test12= 8.07D-15 1.01D-09 XBig12= 5.11D+00 2.79D-01. 96 vectors produced by pass 3 Test12= 8.07D-15 1.01D-09 XBig12= 3.87D-03 7.65D-03. 65 vectors produced by pass 4 Test12= 8.07D-15 1.01D-09 XBig12= 5.78D-07 8.42D-05. 11 vectors produced by pass 5 Test12= 8.07D-15 1.01D-09 XBig12= 7.16D-11 9.56D-07. 1 vectors produced by pass 6 Test12= 8.07D-15 1.01D-09 XBig12= 6.07D-15 8.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 461 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.478 -9.681 147.862 -0.135 -0.010 90.678 849.587 17.838 241.397 -0.590 -0.061 150.720 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1532.600S 2017-08-29T00:19:50.000+02:00 -18.46932 -18.46932 -13.77899 -13.77898 -13.73712 -13.73711 -9.70611 -9.70611 -9.68902 -9.68893 -9.67150 -9.67149 -9.66737 -9.66736 -9.65534 -9.65534 -0.67652 -0.67650 -0.59727 -0.58570 -0.49443 -0.48113 -0.44019 -0.42769 -0.41597 -0.38691 -0.38447 -0.34499 -0.28406 -0.26973 -0.20696 -0.19319 -0.18663 -0.18477 -0.17182 -0.16403 -0.15757 -0.15739 -0.15107 -0.13441 -0.13392 -0.12879 -0.11736 -0.10827 -0.10721 -0.10088 -0.09626 -0.08296 -0.07399 -0.06403 -0.06364 -0.01813 -0.01644 -0.01602 -0.01377 0.04139 0.04516 0.07959 0.08311 0.11647 0.11660 0.17585 0.18295 0.26649 0.26952 0.29201 0.29508 0.31564 0.32477 0.33687 0.34444 0.35279 0.35735 0.35749 0.37174 0.37519 0.37712 0.37820 0.37944 0.38812 0.40602 0.40970 0.40976 0.41130 0.41520 0.42027 0.43556 0.43901 0.44289 0.45251 0.46449 0.46664 0.46728 0.47115 0.47972 0.48463 0.48480 0.48619 0.49873 0.51248 0.52604 0.54369 0.55266 0.55837 0.57018 0.57729 0.58566 0.59120 0.62189 0.62637 0.64329 0.66124 0.66508 0.68613 0.68955 0.69777 0.71243 0.72112 0.72531 0.72748 0.73606 0.75135 0.75674 0.75791 0.79164 0.79452 0.80037 0.83143 0.83233 0.83906 0.84484 0.84923 0.90098 0.91592 0.92533 0.95088 0.95363 0.96922 1.00781 1.01480 1.02351 1.03475 1.05898 1.09052 1.10239 1.11811 1.15417 1.16311 1.18255 1.19498 1.20458 1.21740 1.24303 1.25184 1.29188 1.30244 1.30309 1.31941 1.32070 1.37320 1.38020 1.39123 1.39187 1.39748 1.40434 1.46839 1.47941 1.54493 1.55110 1.58341 1.63905 1.64031 1.74239 1.77134 1.88370 1.88649 22.64204 22.65528 22.77383 22.83829 22.84713 22.85647 22.86462 22.89276 22.93252 22.93453 31.73849 31.73942 31.80189 31.81543 41.77958 41.78039 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 O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.487434 -0.487434 -0.113715 -0.113700 -0.106609 -0.106624 -0.418764 -0.418862 0.062157 0.062071 0.016193 0.016285 -0.800807 -0.800805 -0.804536 -0.804517 0.177002 0.177131 0.176819 0.177309 0.189739 0.189782 0.276977 0.189813 0.189684 0.276995 0.195658 0.250217 0.197050 0.195636 0.250223 0.197066 -2.00000 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 N N N N C C C C C C C C C C -0.487434 -0.487434 -0.113715 -0.113700 -0.106609 -0.106624 -0.064631 -0.064734 0.062157 0.062071 0.016193 0.016285 -0.144308 -0.144313 -0.161611 -0.161592 -2.00000 4.29197321e-04 5.25803672e-04 -6.26192586e-04 3.32477607e+02 -9.68096021e+00 1.47862390e+02 -1.34671199e-01 -1.02135115e-02 9.06775294e+01 0.0005 0.0007 0.0009 3.9393 5.0540 12.3154 21.1683 31.1854 43.6005 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1662 31.1852 43.6004 48.9956 58.7336 59.5467 90.0250 96.7826 123.4897 145.4262 170.2849 183.4103 199.4859 217.7904 237.2899 268.0099 281.7821 287.6044 311.3120 323.9689 354.0960 429.1600 437.0607 441.0630 441.5227 484.4338 548.6464 582.4683 582.8065 638.9479 666.7312 761.2409 765.8383 775.5210 910.3635 933.1023 957.8548 961.7792 1012.8959 1013.9311 1025.0733 1025.4616 1030.4959 1031.3204 1046.5658 1080.1709 1100.2976 1121.0756 1145.8981 1150.9422 1154.6567 1267.7219 1276.9707 1326.0018 1330.4329 1335.9794 1339.4724 1346.4710 1362.9184 1366.1801 1377.6751 1382.5857 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