Gaussian 09 GINC-KIMIK2025 CBGUSER 000119567 EM64L-G09RevD.01 25-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 202.10329999999993 0 1 AuxInfo=1/0/N:14,13,12,10,15,11,8,9,6,5,7,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.2,13.1,14.1/rA:26OO1O1ONN2NCC3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;s2s3;s1s5;s5s6s7;s5;s1;s6s10;s11;s13;s4s14;s8;s8;s10;s11;s11;s12;s13;s14;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13688.inp" -scrdir="/scratch/" chk=000119567.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 000119567 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 5 5 5 6 6 7 8 8 10 10 11 11 11 12 13 13 14 14 15 15 8 11 7 7 15 26 8 9 10 9 12 9 16 17 12 18 13 19 20 21 14 22 15 23 24 25 1.4211 1.4207 1.2648 1.2648 1.4207 0.9726 1.4562 1.3601 1.3596 1.3145 1.3724 1.3996 1.0937 1.0965 1.3751 1.0812 1.4937 1.0964 1.0961 1.0803 1.3411 1.0872 1.4937 1.0872 1.0943 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 15 8 8 9 9 2 2 3 1 1 1 5 5 16 5 5 6 5 5 12 1 1 1 13 13 19 6 6 10 11 11 14 13 13 15 4 4 4 14 14 24 1 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 11 26 9 10 10 12 3 9 9 5 16 17 16 17 17 6 7 7 12 18 18 13 19 20 19 20 20 10 21 21 14 22 22 15 23 23 14 24 25 24 25 25 111.4666 107.8073 126.5826 125.1674 108.2495 104.7509 120.4174 119.7887 119.7939 107.5269 112.9191 110.0679 110.0856 107.4193 108.679 111.4047 124.9117 123.6836 104.4224 123.1419 132.4357 108.7429 109.5792 109.5953 111.3386 109.0218 108.5443 111.1724 121.2917 127.5359 123.7295 116.7943 119.4753 123.7279 119.429 116.8413 108.75 108.0869 108.814 112.2982 110.5621 108.2446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 26 26 26 9 9 9 10 10 10 8 8 10 10 8 8 9 9 12 12 9 9 2 2 3 3 5 5 18 18 1 1 19 19 20 20 11 11 22 22 13 13 13 23 23 23 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 8 8 8 11 11 11 15 15 15 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 12 12 9 9 9 9 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 5 16 17 13 19 20 14 24 25 1 16 17 1 16 17 6 7 6 7 12 18 12 18 5 7 10 21 5 6 5 6 6 21 6 21 14 22 14 22 14 22 15 23 15 23 4 24 25 4 24 25 178.767 57.1296 -64.515 179.9974 -58.0968 60.9108 62.8482 -174.9851 -57.649 -90.3214 33.0675 151.2397 89.9963 -146.6149 -28.4427 -179.7365 0.1796 -0.0099 179.9062 179.7187 -0.3332 -0.0128 179.9353 0.028 -179.8893 -0.0366 -179.9787 -149.9089 29.9972 30.0676 -150.0263 0.0308 179.9683 -179.9104 0.0272 120.1463 -60.1879 -0.6828 178.9831 -120.4085 59.2573 179.5324 0.0438 -0.125 -179.6135 120.1456 0.5705 -120.4427 -60.3537 -179.9288 59.058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5566 LenP2D= 18490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.96D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00429 0.00604 0.00837 0.00894 0.01043 0.01316 0.01594 0.01696 0.01722 0.02173 0.02287 0.02333 0.02935 0.04161 0.05459 0.06477 0.06823 0.07034 0.07393 0.07524 0.08912 0.10954 0.11261 0.11937 0.12327 0.13892 0.14179 0.14673 0.15857 0.15941 0.16016 0.16030 0.16421 0.20683 0.22014 0.22132 0.22748 0.22833 0.23185 0.23939 0.24639 0.26204 0.26870 0.27811 0.32137 0.33207 0.33221 0.34104 0.34240 0.34295 0.34371 0.34488 0.34671 0.35135 0.35289 0.35900 0.36011 0.37471 0.40221 0.43032 0.44443 0.45954 0.47959 0.50118 0.50995 0.52929 0.57225 0.58797 0.65725 0.76418 0.77254 RFO step: Lambda=-9.12910679D-08. 1 2 3 0.00230539 0.00000290 0.00000000 0.00000212 0.00000011 0.00000011 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 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 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 2.72105 2.82273 2.42295 2.47028 2.79594 1.87320 2.83283 2.65863 2.63292 2.54872 2.62514 2.74058 2.08157 2.08087 2.65389 2.05459 2.83919 2.09423 2.09728 2.05392 2.56477 2.07634 2.85540 2.08343 2.08188 2.10108 1.99492 1.90335 2.30863 2.13443 1.83991 1.83394 2.16538 2.06705 2.05073 1.95736 1.97134 1.83604 1.87437 1.87319 1.95029 1.96136 2.17563 2.14619 1.86407 2.11699 2.30195 1.87146 1.91796 1.88979 1.94150 1.95005 1.89240 1.92546 2.11503 2.24270 2.16435 2.01989 2.09869 2.17477 2.08148 2.02694 1.96198 1.82402 1.91850 1.93419 1.92842 1.89314 1.32555 -0.79543 -2.92705 2.93725 -1.23351 0.83054 1.09029 -3.09401 -1.06556 -1.88274 0.29293 2.39238 1.23316 -2.87435 -0.77490 3.12612 -0.01110 0.00705 -3.13017 -3.12487 -0.00050 -0.00299 3.12137 -0.00800 3.12931 0.00589 -3.13537 -3.00536 0.14105 0.14347 -2.99331 -0.00174 3.13950 -3.12355 0.01769 2.22065 -0.94507 0.12315 -3.04257 -1.99446 1.12300 3.10039 -0.03959 -0.01605 3.12716 2.05683 0.02288 -2.07606 -1.08633 -3.12028 1.06397 0.00007 0.00003 0.00003 0.00001 -0.00003 0.00001 -0.00003 -0.00006 -0.00002 0.00010 -0.00004 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00007 0.00005 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 0.00031 -0.00002 0.00004 -0.00004 0.00002 0.00011 -0.00026 -0.00003 0.00016 -0.00010 -0.00001 0.00000 0.00000 0.00012 -0.00001 -0.00002 0.00003 -0.00006 0.00001 -0.00005 0.00003 -0.00002 0.00004 0.00002 -0.00001 -0.00032 -0.00005 -0.00032 0.00018 0.00014 -0.00008 -0.00006 -0.00003 0.00009 -0.00013 -0.00010 0.00012 0.00001 -0.00003 0.00013 0.00000 0.00007 -0.00007 -0.00015 0.00011 0.00004 -0.00004 -0.00027 -0.00004 0.00004 0.00011 0.00019 0.00008 0.00003 -0.00011 0.00016 -0.00005 -0.00010 0.00003 0.00007 -0.00010 -0.00002 -0.00005 -0.00002 0.00007 0.00002 0.00000 -0.00060 -0.00045 -0.00063 -0.00004 -0.00017 -0.00012 -0.00135 -0.00131 -0.00134 -0.00085 -0.00105 -0.00091 -0.00056 -0.00077 -0.00062 0.00026 -0.00024 0.00001 -0.00049 -0.00013 0.00001 0.00009 0.00022 -0.00010 0.00039 0.00015 0.00034 0.00252 0.00197 0.00215 0.00159 -0.00015 -0.00035 -0.00031 -0.00051 -0.00100 -0.00081 -0.00068 -0.00048 -0.00102 -0.00083 0.00029 0.00023 0.00008 0.00003 -0.00010 -0.00007 -0.00013 -0.00004 -0.00001 -0.00007 -0.00009 0.00003 0.00004 -0.00001 -0.00003 0.00000 -0.00005 -0.00001 -0.00002 0.00007 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00009 0.00008 -0.00007 0.00006 0.00001 -0.00003 0.00005 -0.00003 -0.00003 0.00001 -0.00002 -0.00018 0.00004 0.00019 -0.00003 0.00000 0.00006 -0.00006 0.00000 -0.00002 0.00002 -0.00009 0.00012 -0.00005 0.00006 -0.00002 0.00000 0.00003 0.00003 -0.00006 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00006 0.00001 0.00001 -0.00005 -0.00003 -0.00001 -0.00002 -0.00006 0.00011 0.00080 0.00088 0.00092 -0.00094 -0.00095 -0.00095 -0.00052 -0.00051 -0.00042 -0.00074 -0.00073 -0.00064 -0.00032 -0.00017 -0.00013 0.00002 0.00018 0.00026 0.00001 0.00009 0.00019 0.00005 -0.00018 -0.00011 0.00121 0.00137 0.00149 0.00165 0.00010 0.00002 0.00001 -0.00006 -0.00019 -0.00026 -0.00031 -0.00038 -0.00033 -0.00040 -0.00017 -0.00005 -0.00009 0.00003 -0.00006 -0.00009 -0.00003 -0.00018 -0.00020 -0.00014 0.00021 0.00034 0.00003 0.00003 -0.00007 0.00002 0.00006 -0.00027 -0.00005 0.00024 -0.00011 -0.00002 -0.00001 -0.00001 0.00011 -0.00001 -0.00006 0.00001 -0.00006 0.00001 -0.00004 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00041 0.00003 -0.00039 0.00024 0.00015 -0.00011 -0.00001 -0.00006 0.00006 -0.00012 -0.00012 -0.00006 0.00005 0.00017 0.00010 0.00000 0.00013 -0.00013 -0.00015 0.00010 0.00006 -0.00014 -0.00015 -0.00009 0.00010 0.00008 0.00018 0.00011 0.00006 -0.00017 0.00012 -0.00003 -0.00009 0.00003 0.00006 -0.00009 0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00062 -0.00050 -0.00052 0.00076 0.00071 0.00079 -0.00229 -0.00227 -0.00229 -0.00137 -0.00157 -0.00133 -0.00130 -0.00150 -0.00126 -0.00006 -0.00041 -0.00012 -0.00048 0.00005 0.00027 0.00010 0.00031 0.00009 0.00044 -0.00002 0.00023 0.00373 0.00334 0.00364 0.00325 -0.00005 -0.00033 -0.00030 -0.00058 -0.00119 -0.00107 -0.00099 -0.00086 -0.00135 -0.00123 0.00012 0.00018 -0.00001 0.00006 -0.00016 -0.00016 -0.00016 -0.00022 -0.00022 -0.00022 2.72127 2.82307 2.42298 2.47031 2.79587 1.87322 2.83289 2.65836 2.63287 2.54895 2.62503 2.74056 2.08156 2.08086 2.65400 2.05458 2.83913 2.09423 2.09722 2.05393 2.56473 2.07636 2.85541 2.08346 2.08189 2.10109 1.99451 1.90338 2.30824 2.13467 1.84006 1.83383 2.16537 2.06700 2.05080 1.95724 1.97122 1.83598 1.87442 1.87336 1.95039 1.96136 2.17576 2.14606 1.86392 2.11709 2.30201 1.87133 1.91781 1.88970 1.94160 1.95013 1.89258 1.92557 2.11509 2.24252 2.16447 2.01987 2.09860 2.17480 2.08153 2.02685 1.96202 1.82399 1.91849 1.93421 1.92841 1.89314 1.32493 -0.79593 -2.92757 2.93801 -1.23280 0.83134 1.08800 -3.09627 -1.06785 -1.88412 0.29137 2.39105 1.23186 -2.87585 -0.77616 3.12606 -0.01152 0.00693 -3.13065 -3.12481 -0.00023 -0.00289 3.12169 -0.00791 3.12975 0.00587 -3.13514 -3.00163 0.14439 0.14710 -2.99006 -0.00179 3.13917 -3.12385 0.01711 2.21945 -0.94615 0.12216 -3.04343 -1.99581 1.12178 3.10051 -0.03941 -0.01605 3.12722 2.05667 0.02272 -2.07622 -1.08655 -3.12050 1.06375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000019 0.009642 0.002306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.085768e-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 1 1 2 3 4 4 5 5 5 6 6 7 8 8 10 10 11 11 11 12 13 13 14 14 15 15 8 11 7 7 15 26 8 9 10 9 12 9 16 17 12 18 13 19 20 21 14 22 15 23 24 25 1.4399 1.4937 1.2822 1.3072 1.4795 0.9913 1.4991 1.4069 1.3933 1.3487 1.3892 1.4503 1.1015 1.1012 1.4044 1.0872 1.5024 1.1082 1.1098 1.0869 1.3572 1.0988 1.511 1.1025 1.1017 1.1118 -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 = 0.0001|-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 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 8 15 8 8 9 9 2 2 3 1 1 1 5 5 16 5 5 6 5 5 12 1 1 1 13 13 19 6 6 10 11 11 14 13 13 15 4 4 4 14 14 24 1 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 11 26 9 10 10 12 3 9 9 5 16 17 16 17 17 6 7 7 12 18 18 13 19 20 19 20 20 10 21 21 14 22 22 15 23 23 14 24 25 24 25 25 114.3004 109.0542 132.2746 122.294 105.4191 105.0769 124.0669 118.4335 117.4982 112.1484 112.9495 105.1972 107.3935 107.3259 111.7431 112.3778 124.6542 122.9675 106.8035 121.2949 131.8923 107.2269 109.8909 108.2772 111.2398 111.7298 108.4264 110.3208 121.1822 128.497 124.008 115.7315 120.2461 124.605 119.2597 116.1352 112.4133 104.5087 109.922 110.8209 110.4904 108.469 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 8 26 26 26 9 9 9 10 10 10 8 8 10 10 8 8 9 9 12 12 9 9 2 2 3 3 5 5 18 18 1 1 19 19 20 20 11 11 22 22 13 13 13 23 23 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 8 8 8 11 11 11 15 15 15 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 12 12 9 9 9 9 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 5 16 17 13 19 20 14 24 25 1 16 17 1 16 17 6 7 6 7 12 18 12 18 5 7 10 21 5 6 5 6 6 21 6 21 14 22 14 22 14 22 15 23 15 23 4 24 25 4 24 75.9487 -45.5746 -167.7077 168.2919 -70.6748 47.5867 62.4688 -177.2735 -61.0519 -107.8733 16.7838 137.0734 70.6548 -164.6881 -44.3985 179.1133 -0.6362 0.4039 -179.3455 -179.0417 -0.0289 -0.1715 178.8414 -0.4582 179.2962 0.3377 -179.6437 -172.1945 8.0817 8.22 -171.5039 -0.0994 179.8802 -178.9663 1.0133 127.2337 -54.1487 7.056 -174.3264 -114.2741 64.3434 177.6391 -2.2686 -0.9193 179.173 117.8478 1.3108 -118.9493 -62.2419 -178.7789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.10329999999993 AuxInfo=1/0/N:14,13,12,10,15,11,8,9,6,5,7,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.2,13.1,14.1/rA:26OO1O1ONN2NCC3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;s2s3;s1s5;s5s6s7;s5;s1;s6s10;s11;s13;s4s14;s8;s8;s10;s11;s11;s12;s13;s14;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.835207 0.000000 3.060082 2.195237 0.000000 5.263948 8.175681 6.136682 0.000000 2.320861 3.527448 2.864595 7.301649 0.000000 4.258055 2.814774 3.476044 8.526441 2.209684 0.000000 3.575121 1.264789 1.264750 7.220580 2.446964 2.393285 0.000000 1.421061 4.203389 2.862355 6.565568 1.456220 3.613715 3.029043 0.000000 3.210489 2.305996 2.306023 7.576921 1.360052 1.314536 1.399641 2.516156 0.000000 3.191511 4.470997 4.151961 8.158332 1.359618 2.266570 3.555345 2.499971 2.203735 0.000000 1.420674 5.826278 3.827624 4.704202 3.606849 5.621922 4.615941 2.348484 4.490705 4.482327 0.000000 4.227462 4.102912 4.393902 8.845937 2.161177 1.372360 3.487642 3.580100 2.128391 1.375071 5.603111 0.000000 2.369186 6.734204 4.634936 3.438594 4.685721 6.493879 5.528983 3.653831 5.454624 5.443517 1.493663 6.475918 0.000000 3.438463 7.178662 4.998242 2.369344 5.694654 7.359088 6.070893 4.663716 6.265503 6.586978 2.500807 7.522113 1.341069 0.000000 4.704076 8.349997 6.210297 1.420661 6.936324 8.455797 7.272235 6.024719 7.456844 7.724525 3.895131 8.595991 2.500857 1.493740 0.000000 2.103856 3.799291 2.426238 6.694229 2.100185 3.951843 2.753027 1.093730 2.711069 3.321888 2.630461 4.210144 4.012868 4.791042 6.232915 0.000000 2.071494 5.105091 3.925207 7.208461 2.068555 4.236583 4.001935 1.096507 3.320364 2.622475 2.646974 3.895951 4.003383 5.131808 6.484677 1.779537 0.000000 3.382578 5.503106 4.988074 8.378642 2.150563 3.328406 4.535513 2.804000 3.236511 1.081202 4.502332 2.250822 5.430286 6.680518 7.782608 3.751885 2.526746 0.000000 2.065012 5.532303 3.482002 4.802222 3.913762 5.846374 4.425934 2.588348 4.599296 4.997876 1.096372 6.033470 2.150546 2.638978 4.132048 2.389337 3.009986 5.161450 0.000000 2.064985 6.536344 4.681732 5.501219 3.941045 6.098896 5.332699 2.610697 5.030807 4.614195 1.096076 5.876648 2.121228 3.197598 4.493520 2.981322 2.431585 4.398909 1.779829 0.000000 5.197808 4.931188 5.423841 9.703713 3.217050 2.142516 4.462881 4.601316 3.155887 2.206318 6.570958 1.080268 7.377281 8.455010 9.460993 5.267172 4.805218 2.763410 7.064149 6.787886 0.000000 2.721855 7.291056 5.303460 3.719594 4.912672 6.655019 6.053830 4.058579 5.768547 5.422850 2.208448 6.458986 1.087236 2.101290 2.721564 4.647540 4.287393 5.272809 3.105476 2.543198 7.255567 0.000000 3.719625 6.897504 4.708854 2.723894 5.837109 7.475588 5.883711 4.736584 6.290476 6.887242 2.720717 7.787083 2.100756 1.087182 2.209012 4.611281 5.270254 7.079910 2.395761 3.469646 8.781283 3.064985 0.000000 4.813657 8.744976 6.665174 2.044742 7.013456 8.507288 7.614798 6.200795 7.617186 7.628702 4.148520 8.505206 2.655578 2.160803 1.094268 6.587350 6.583436 7.590038 4.637998 4.633498 9.288402 2.415090 3.112781 0.000000 5.517467 9.201016 7.028077 2.053860 7.798131 9.417200 8.138600 6.769350 8.366786 8.610422 4.514217 9.546437 3.214057 2.139347 1.094249 6.900955 7.142971 8.615662 4.635945 4.963640 10.430234 3.480984 2.565264 1.773289 0.000000 5.509966 8.062131 6.022312 0.972640 7.504098 8.726311 7.184277 6.705210 7.702187 8.480379 4.868644 9.156910 3.782705 2.548549 1.951783 6.674633 7.388181 8.765183 4.744178 5.701251 10.068426 4.290580 2.492364 2.844891 2.278800 0.000000 1.0414963 0.2550218 0.2270876 -14.10439 -14.02273 -10.01980 -10.01831 -9.97005 -9.96375 -9.94860 -9.94713 -9.91507 -9.91399 -1.14409 -1.01759 -0.98701 -0.96895 -0.95085 -0.86676 -0.78525 -0.74777 -0.70623 -0.67077 -0.64880 -0.60074 -0.59262 -0.54514 -0.52396 -0.51022 -0.50355 -0.48372 -0.47673 -0.46918 -0.45498 -0.45052 -0.43876 -0.42479 -0.42155 -0.41538 -0.40233 -0.37853 -0.36529 -0.33927 -0.30628 -0.29141 -0.28909 -0.26924 -0.26545 -0.25791 -0.24844 -0.24370 -0.23331 -0.22800 -0.22112 -0.13449 -0.04697 -0.03255 -0.00300 0.04706 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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 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 -18.79786 -18.79668 -18.79033 -18.76020 -14.22117 -14.10439 -14.02273 -10.01980 -10.01831 -9.97005 -9.96375 -9.94860 -9.94713 -9.91507 -9.91399 -1.14409 -1.01759 -0.98701 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0.04159 -0.01593 0.02353 0.02317 0.01886 0.02296 0.00738 0.06000 -0.01666 -0.02304 0.03383 -0.09996 -0.00347 0.00028 0.00079 0.00124 -0.02543 0.00614 0.00096 -0.01084 0.00040 0.08418 -0.07359 -0.01532 1.01664 -0.41222 -0.03294 -0.18785 0.03951 -0.20098 -0.30538 -0.03239 -0.02963 0.13984 -0.60427 0.46969 -0.27959 0.01198 0.39826 0.84532 -0.12263 0.19669 0.11711 0.21197 0.04811 -0.03387 0.01392 -0.21752 -0.15038 0.04107 0.30998 0.12329 -0.04701 -0.01285 -0.12312 0.34618 -0.10871 0.10792 -0.02733 -0.10517 -0.18345 0.30765 -0.12566 -0.09218 0.12364 -0.18966 -0.39716 0.01270 -0.02783 -0.06010 0.01187 -0.00175 -0.10316 0.00644 0.09314 -0.07495 0.00517 -0.11931 0.05083 0.00993 0.03393 -0.03419 -0.02794 -0.03664 0.04679 -0.08516 0.04462 0.31287 -0.49278 -0.02753 -0.03414 -0.04864 0.07651 0.18304 -1.63318 -0.21823 -0.09074 0.20395 0.00520 0.20047 -0.52094 -1.06158 0.20298 -0.06691 0.50391 0.21444 -0.05743 -0.18785 0.21213 0.19302 -0.11563 0.10035 -0.03812 -0.09754 -0.15682 0.05008 0.00243 -0.00987 -0.18064 0.03025 0.04652 -0.02052 0.01591 0.00622 0.00339 -0.01135 -0.02291 0.00048 -0.03104 -0.00018 -0.00065 0.00027 -0.00474 -0.04064 0.00075 0.00056 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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 1.13234 0.85935 0.94648 0.89353 0.94484 1.36948 1.12938 0.10928 0.44990 0.37397 1.13274 0.85881 0.99215 0.92679 1.15361 1.09191 1.05179 0.30861 0.29476 0.35538 1.13269 0.85887 0.98586 0.92867 0.92028 1.32925 1.06441 0.18205 0.42712 0.36696 1.13231 0.85953 0.94719 0.89228 1.36216 0.96314 1.13569 0.53491 0.18311 0.39712 1.15916 0.83102 0.84378 0.62587 1.05481 0.99489 1.07304 0.19658 0.05563 0.26143 1.15977 0.83029 0.89486 0.73354 0.97667 1.03262 0.91950 0.19344 0.06680 0.19781 1.15950 0.83061 0.89725 0.56515 0.96772 1.00668 1.00337 0.04039 0.17923 0.28782 1.17434 0.81423 0.75616 0.60596 0.73270 1.01638 0.85537 0.00791 0.18745 0.09983 1.17408 0.81442 0.77907 0.14191 0.90680 0.81947 0.92099 0.12728 -0.00705 0.14647 1.17432 0.81421 0.76890 0.41911 0.87095 0.91697 0.84007 0.08445 0.11419 0.14870 1.17431 0.81417 0.74892 0.62364 0.78820 0.97342 0.87883 0.02527 0.18220 0.11849 1.17432 0.81423 0.76574 0.48066 0.90819 0.84408 0.88017 0.17920 0.06517 0.19547 1.17442 0.81407 0.76066 0.45702 0.86778 0.88528 0.85108 0.08730 0.14177 0.14054 1.17446 0.81408 0.76676 0.43096 0.88504 0.86926 0.84179 0.04915 0.18541 0.15664 1.17431 0.81424 0.74737 0.61684 0.93619 0.79820 0.90076 0.14616 0.09856 0.16645 0.51560 0.25674 0.52075 0.27196 0.51016 0.21402 0.52015 0.26665 0.52049 0.28522 0.51491 0.21568 0.51845 0.23609 0.52122 0.24430 0.51898 0.25577 0.52135 0.28227 0.49879 0.15969 2.6236 6.5951 -4.2068 8.2508 -90.1157 -86.1905 -87.3157 -14.1992 -9.2787 2.3161 -2.2417 1.6834 0.5583 -14.1992 -9.2787 2.3161 46.0371 25.3735 -8.0736 12.3441 38.0559 -46.0166 -29.9808 7.9506 6.0189 14.4536 -4757.8125 -922.3454 -405.4650 -159.6843 -246.7979 -110.5402 -11.8251 -24.9425 19.9849 -901.1370 -949.4407 -223.0704 146.7781 -32.3702 27.8058 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 0 202.10329999999993 AuxInfo=1/0/N:14,13,12,10,15,11,8,9,6,5,7,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.2,13.1,14.1/rA:26OO1O1ONN2NCC3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;s2s3;s1s5;s5s6s7;s5;s1;s6s10;s11;s13;s4s14;s8;s8;s10;s11;s11;s12;s13;s14;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.372024 0.000000 3.666217 2.287033 0.000000 5.480392 9.379776 8.060564 0.000000 2.438881 3.657859 2.858636 7.302083 0.000000 4.545604 2.799201 3.604414 8.506020 2.289799 0.000000 4.113273 1.282171 1.307216 8.431260 2.530401 2.459886 0.000000 1.439919 4.509264 2.916927 6.878339 1.499067 3.758954 3.241041 0.000000 3.555924 2.349026 2.358538 7.988356 1.406886 1.348723 1.450253 2.657807 0.000000 3.144625 4.556793 4.196073 7.431625 1.393282 2.292831 3.633444 2.533809 2.227757 0.000000 1.493727 5.085810 3.347466 4.849772 3.118741 4.780688 3.938378 2.464716 3.756160 3.993748 0.000000 4.335124 4.140787 4.510198 8.173574 2.246072 1.389167 3.576273 3.685225 2.173370 1.404378 4.882836 0.000000 2.412016 6.510224 4.772553 3.556057 4.481526 6.123023 5.409530 3.725171 5.201891 5.137974 1.502435 6.076324 0.000000 3.543299 7.094263 5.635808 2.485362 5.327400 6.627429 6.123215 4.844939 5.892479 5.810674 2.525938 6.568684 1.357219 0.000000 4.815143 8.582268 7.081453 1.479547 6.770106 8.101180 7.623356 6.192747 7.394679 7.171482 3.940859 7.964109 2.540577 1.511011 0.000000 2.126878 4.101959 2.184570 7.408220 2.108973 4.077842 2.857558 1.101518 2.791505 3.391032 2.668313 4.336255 4.000344 5.180959 6.535561 0.000000 2.029086 5.329387 3.843287 7.394137 2.107822 4.324528 4.106562 1.101151 3.388639 2.708311 3.361625 3.997436 4.411035 5.571221 6.809858 1.823330 0.000000 3.131759 5.609916 5.015763 7.204081 2.167274 3.359629 4.618819 2.779583 3.265088 1.087245 4.233119 2.278926 5.154497 5.840800 7.075825 3.802794 2.619471 0.000000 2.141443 4.523863 3.225985 4.935575 2.909722 4.093218 3.501248 2.823308 3.249585 3.665869 1.108217 4.285618 2.166065 2.667909 4.178487 3.100751 3.815513 4.084979 0.000000 2.121969 4.744934 2.731201 5.656946 3.414598 5.033613 3.633078 2.625500 3.841113 4.551259 1.109830 5.376324 2.173410 3.228665 4.553325 2.347729 3.569556 4.920075 1.799277 0.000000 5.262424 4.950262 5.559330 8.671297 3.307660 2.162084 4.553337 4.702372 3.207034 2.248085 5.821635 1.086886 6.914575 7.286829 8.619161 5.405003 4.913245 2.807266 5.170196 6.391434 0.000000 2.688192 7.244067 5.308285 3.827746 5.029895 6.900232 6.084582 3.997702 5.897191 5.706742 2.213137 6.789586 1.098753 2.133455 2.784480 4.217836 4.485767 5.589607 3.122550 2.621589 7.648230 0.000000 3.862574 6.628542 5.487628 2.854303 5.181947 6.119798 5.783515 5.008738 5.539731 5.590067 2.751413 6.132056 2.126096 1.102503 2.228517 5.365213 5.835963 5.752228 2.425357 3.480378 6.783574 3.106779 0.000000 4.869568 9.079618 7.373949 2.054138 7.062816 8.631239 8.039840 6.272252 7.821713 7.512100 4.176174 8.448934 2.674929 2.163391 1.101685 6.582654 6.770163 7.322198 4.668928 4.698760 9.150919 2.457646 3.127572 0.000000 5.628674 8.872005 7.436710 2.132208 7.472167 8.656487 8.012772 6.939364 7.943648 7.962686 4.552924 8.657006 3.254721 2.166918 1.111844 7.161478 7.646555 7.970663 4.699819 4.995575 9.323463 3.543883 2.599216 1.796103 0.000000 5.765356 9.191134 8.087883 0.991253 7.322824 8.272737 8.335041 7.094426 7.877858 7.385673 5.046204 7.971322 3.930336 2.698174 2.032049 7.641346 7.685412 7.238444 4.910986 5.883463 8.397903 4.427660 2.664141 2.886973 2.404908 0.000000 0.9678543 0.2485652 0.2320251 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= 165 165 165 165 165 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5579 LenP2D= 18549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.98D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -775.076311194080 -775.087172519796 -0.010861325716 -773.088265725824 1.998906793972 -775.104315725608 -2.016049999784 -775.413822850023 -0.309507124414 -775.449747685391 -0.035924835369 -775.444950352245 0.004797333147 -775.448359747813 -0.003409395568 -775.463058590945 -0.014698843132 -775.463247507027 -0.000188916082 -775.463258432858 -0.000010925831 -775.463261895089 -0.000003462231 -775.463342475251 -0.000080580162 -775.463341471523 0.000001003728 -775.463343039512 -0.000001567988 -775.463342963035 0.000000076476 -775.463343092631 -0.000000129595 -775.463343116282 -0.000000023651 -775.463343117834 -0.000000001552 -775.463343117849 -0.000000000015 -775.463343117852 -0.000000000003 -775.463343118 21 7.734091510918e+02 -3.765743256357e+03 1.241497153585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03222124e+00 2.59469760e+00 -1.65507626e+00 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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.012685702 -0.001654250 0.025374680 -0.034443578 -0.016143385 0.003153117 0.048764902 0.006159746 -0.010054671 0.002807701 -0.018464043 0.031107280 0.039998492 0.000772123 -0.033990068 -0.029073795 -0.008071358 0.019233860 -0.003287276 -0.021999554 -0.006864084 -0.009134103 0.007855555 0.002982605 -0.004922560 0.000723588 0.004231322 0.001551557 0.019551925 0.000220521 0.020792926 -0.000862043 -0.006179036 -0.025977058 0.008461190 0.022792524 -0.006028912 0.002848553 -0.001778261 0.004251310 0.008806596 -0.002494908 0.000178997 0.012982453 -0.012592180 0.000822044 -0.008424049 -0.004892255 -0.001647847 0.009134149 -0.006399040 0.001249971 0.002639140 -0.000702005 0.003370065 -0.007008512 -0.007471189 -0.000508198 0.010927459 -0.008772551 -0.003270534 0.001211070 0.003456142 -0.001473266 0.005568260 0.005269105 -0.000413153 -0.008046167 -0.005650868 -0.001970512 0.002234213 0.004099146 0.010467655 0.006221845 -0.007536454 0.000580875 -0.015424504 -0.006542730 0.048764902 0.013732604 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -775.492606675296 -775.492640257544 -0.000033582248 -775.492639897726 0.000000359818 -775.492640711105 -0.000000813379 -775.492640616652 0.000000094452 -775.492640785980 -0.000000169327 -775.492640789578 -0.000000003599 -775.492640789655 -0.000000000077 -775.492640789684 -0.000000000030 -775.492640789664 0.000000000020 -775.492640790 10 7.721724729378e+02 -3.738930561975e+03 1.228861449835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -18.812727 -18.808873 -18.797676 -18.765859 -14.228348 -14.107596 -14.035617 -10.031629 -10.015287 -9.978503 -9.966135 -9.959727 -9.956268 -9.923112 -9.922569 -1.123028 -0.993897 -0.965022 -0.963720 -0.929504 -0.855434 -0.766734 -0.744765 -0.696776 -0.667752 -0.643708 -0.594725 -0.586143 -0.539576 -0.525069 -0.511290 -0.492550 -0.476446 -0.467037 -0.459353 -0.454829 -0.448404 -0.435081 -0.422719 -0.420483 -0.405827 -0.403458 -0.375195 -0.356371 -0.336800 -0.306989 -0.294197 -0.290251 -0.277509 -0.269386 -0.264669 -0.255503 -0.249874 -0.244841 -0.237091 -0.225469 -0.149825 -0.056500 -0.045882 -0.015064 0.039333 0.040165 0.049646 0.062960 0.073432 0.082784 0.089137 0.096932 0.104265 0.105577 0.119184 0.124196 0.138871 0.143715 0.151808 0.158749 0.160693 0.171141 0.186421 0.197330 0.205432 0.218892 0.229816 0.254839 0.257380 0.261774 0.271862 0.279695 0.281268 0.286979 0.297597 0.309674 0.313908 0.319458 0.327647 0.335000 0.350615 0.351478 0.366388 0.370894 0.390029 0.404667 0.407058 0.412974 0.427355 0.443201 0.470485 0.499324 0.504273 0.508020 0.524998 0.552732 0.563507 0.566178 0.596254 0.602503 0.630392 0.638594 0.647231 0.664383 0.703960 0.718539 0.736159 0.744351 0.764648 0.788953 0.797985 0.823664 0.830084 0.837660 0.852141 0.861194 0.881537 0.911656 0.916371 0.935745 0.937467 0.959884 1.013406 1.023665 1.053752 1.087389 1.122135 1.126288 1.128936 1.207184 1.228561 1.263732 1.277456 1.316787 1.346302 1.380765 1.462937 1.562705 1.588937 1.690362 1.723974 22.335171 22.362180 22.386479 22.470583 22.533267 22.579079 22.592363 22.698749 31.297335 31.409687 31.494840 41.441172 41.457280 41.488683 41.534461 29.116617 29.117009 29.117590 29.119371 22.047251 22.045371 22.046804 15.955795 15.959227 15.955615 15.958518 15.955335 15.959816 15.955039 15.956822 2.478470 1.964290 2.654369 2.475045 2.542404 2.160494 2.001114 1.597832 1.791080 1.941602 1.792282 1.632438 1.688381 1.909155 1.312165 1.956734 1.567242 1.833636 1.587515 1.768336 1.712929 1.688860 1.551153 1.310437 1.408365 1.447336 1.374976 1.364358 1.488353 1.347188 2.011008 1.865067 1.902015 2.440371 2.298164 2.168451 1.559670 1.829866 2.271108 1.849918 2.275877 2.565730 1.715559 1.831119 2.012973 2.050344 2.058472 1.792209 2.200315 2.198835 1.528767 1.716988 1.561399 1.569883 1.691087 1.901337 1.308907 1.518585 1.511085 1.605906 1.540574 1.760123 1.550976 1.601980 1.859587 2.105925 1.821578 1.525572 1.469464 1.760536 1.463493 1.963287 1.764630 1.648109 1.760126 1.655245 1.580617 1.405688 1.627287 1.820573 1.676311 1.564302 1.532032 2.368631 1.640863 1.776264 2.463541 2.039688 1.990330 1.858413 2.917332 2.139269 2.547489 2.454148 2.181961 2.487207 2.835550 2.685449 2.496395 2.123061 2.030871 2.228994 2.329796 2.469662 2.523556 2.469891 2.444796 2.633220 2.502981 2.649320 2.532893 2.572487 2.788089 2.850726 2.934018 2.527123 2.800753 2.758897 2.703009 2.932406 2.708636 2.787095 2.840877 2.909844 2.747621 2.678809 2.688579 2.682697 2.759027 2.875703 3.100506 2.832645 3.251177 2.853264 3.221970 3.095299 3.521442 3.989517 4.837686 4.693631 5.100341 5.316938 57.401103 57.403204 57.404644 57.391444 57.402920 57.386714 57.391250 57.393472 80.068624 80.072310 80.070691 105.851615 105.853691 105.848043 105.839272 7.721724729378D+02 PT4122.600S 2017-08-25T16:14:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N N N C C C C C C C C H H H H H H H H H H H -0.208548 -0.166543 -0.196154 -0.407429 -0.096203 -0.005308 0.062282 -0.250312 0.176569 -0.151877 -0.327452 -0.307208 -0.179897 -0.173563 -0.399078 0.227656 0.207286 0.275820 0.213192 0.194281 0.269410 0.245455 0.234480 0.225244 0.196373 0.341524 0.00000 -14.10760 -14.03562 -10.03163 -10.01529 -9.97850 -9.96613 -9.95973 -9.95627 -9.92311 -9.92257 -1.12303 -0.99390 -0.96502 -0.96372 -0.92950 -0.85543 -0.76673 -0.74477 -0.69678 -0.66775 -0.64371 -0.59472 -0.58614 -0.53958 -0.52507 -0.51129 -0.49255 -0.47645 -0.46704 -0.45935 -0.45483 -0.44840 -0.43508 -0.42272 -0.42048 -0.40583 -0.40346 -0.37520 -0.35637 -0.33680 -0.30699 -0.29420 -0.29025 -0.27751 -0.26939 -0.26467 -0.25550 -0.24987 -0.24484 -0.23709 -0.22547 -0.14983 -0.05650 -0.04588 -0.01506 0.03933 0.04016 0.04965 0.06296 0.07343 0.08278 0.08914 0.09693 0.10426 0.10558 0.11918 0.12420 0.13887 0.14371 0.15181 0.15875 0.16069 0.17114 0.18642 0.19733 0.20543 0.21889 0.22982 0.25484 0.25738 0.26177 0.27186 0.27970 0.28127 0.28698 0.29760 0.30967 0.31391 0.31946 0.32765 0.33500 0.35062 0.35148 0.36639 0.37089 0.39003 0.40467 0.40706 0.41297 0.42736 0.44320 0.47049 0.49932 0.50427 0.50802 0.52500 0.55273 0.56351 0.56618 0.59625 0.60250 0.63039 0.63859 0.64723 0.66438 0.70396 0.71854 0.73616 0.74435 0.76465 0.78895 0.79798 0.82366 0.83008 0.83766 0.85214 0.86119 0.88154 0.91166 0.91637 0.93574 0.93747 0.95988 1.01341 1.02367 1.05375 1.08739 1.12213 1.12629 1.12894 1.20718 1.22856 1.26373 1.27746 1.31679 1.34630 1.38077 1.46294 1.56271 1.58894 1.69036 1.72397 22.33517 22.36218 22.38648 22.47058 22.53327 22.57908 22.59236 22.69875 31.29734 31.40969 31.49484 41.44117 41.45728 41.48868 41.53446 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 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 -18.81273 -18.80887 -18.79768 -18.76586 -14.22835 -14.10760 -14.03562 -10.03163 -10.01529 -9.97850 -9.96613 -9.95973 -9.95627 -9.92311 -9.92257 -1.12303 -0.99390 -0.96502 -0.96372 -0.92950 -0.85543 -0.76673 -0.74477 -0.69678 -0.66775 -0.64371 -0.59472 -0.58614 -0.53958 -0.52507 -0.51129 -0.49255 -0.47645 -0.46704 -0.45935 -0.45483 -0.44840 -0.43508 -0.42272 -0.42048 -0.40583 -0.40346 -0.37520 -0.35637 -0.33680 -0.30699 -0.29420 -0.29025 -0.27751 -0.26939 -0.26467 -0.25550 -0.24987 -0.24484 -0.23709 -0.22547 -0.14983 -0.05650 -0.04588 -0.01506 0.03933 0.04016 0.04965 0.06296 0.07343 0.08278 0.08914 0.09693 0.10426 0.10558 0.11918 0.12420 0.13887 0.14371 0.15181 0.15875 0.16069 0.17114 0.18642 0.19733 0.20543 0.21889 0.22982 0.25484 0.25738 0.26177 0.27186 0.27970 0.28127 0.28698 0.29760 0.30967 0.31391 0.31946 0.32765 0.33500 0.35062 0.35148 0.36639 0.37089 0.39003 0.40467 0.40706 0.41297 0.42736 0.44320 0.47049 0.49932 0.50427 0.50802 0.52500 0.55273 0.56351 0.56618 0.59625 0.60250 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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 1.13243 0.85932 0.95105 0.90185 0.99962 1.10119 1.30164 0.21473 0.31958 0.45331 1.13280 0.85876 0.99740 0.93321 1.02926 0.94947 1.29620 0.29910 0.24686 0.41454 1.13275 0.85886 0.98650 0.93837 0.99039 1.23194 1.06702 0.29660 0.42063 0.32278 1.13241 0.85946 0.95097 0.91012 1.31083 1.15478 0.95587 0.53033 0.39772 0.23042 1.15930 0.83094 0.84177 0.68270 1.05438 0.99566 1.01112 0.28339 0.14588 0.14267 1.15988 0.83021 0.90073 0.75474 0.94154 1.05726 0.89116 0.25656 0.23671 -0.00279 1.15963 0.83055 0.89519 0.61654 0.96327 0.97481 0.98402 0.15347 0.16261 0.18109 1.17443 0.81418 0.75681 0.63136 0.71664 0.94370 0.90799 0.03757 0.17500 0.15105 1.17425 0.81446 0.77814 0.19654 0.89452 0.82192 0.85852 0.17909 0.09446 -0.00463 1.17441 0.81423 0.77129 0.44092 0.85465 0.93580 0.79539 0.13833 0.15828 0.02733 1.17441 0.81414 0.74870 0.65341 0.86644 0.76057 0.96595 0.06974 0.08076 0.19942 1.17438 0.81427 0.76627 0.49803 0.85451 0.82461 0.92263 0.19218 0.10058 0.13726 1.17446 0.81409 0.76144 0.46946 0.88129 0.86733 0.83570 0.04792 0.15411 0.15661 1.17449 0.81414 0.76412 0.45241 0.89778 0.85635 0.82188 0.02335 0.15207 0.20840 1.17441 0.81425 0.74471 0.64262 0.90040 0.96312 0.72850 0.11589 0.23267 0.07117 0.50623 0.23358 0.51418 0.24647 0.50727 0.21274 0.51463 0.27104 0.50958 0.25870 0.51051 0.22066 0.51249 0.24235 0.51463 0.26133 0.51530 0.25897 0.51201 0.28812 0.49006 0.17307 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 O O O O N N N C C C C C C C C H H H H H H H H H H H -0.234717 -0.157586 -0.245837 -0.432902 -0.147810 -0.026001 0.078818 -0.308713 0.192710 -0.110633 -0.333534 -0.284724 -0.162398 -0.165005 -0.387744 0.260191 0.239346 0.279989 0.214325 0.231726 0.268827 0.245157 0.224041 0.225731 0.199873 0.336870 0.00000 5.15092223e-01 1.03467014e+00 5.15999194e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3092 2.6299 1.3115 3.2172 -101.8930 -89.8155 -88.5957 -24.0091 -10.9837 -9.6928 -8.4583 3.6192 4.8390 -24.0091 -10.9837 -9.6928 -49.5922 -23.3666 99.4060 -2.2500 -25.7561 -0.4387 -16.3851 -2.9742 30.4790 -20.0024 -5055.4233 -667.7203 -920.4002 -480.9583 -555.9278 -217.0386 -104.8073 -303.5971 -140.9430 -909.4666 -912.5371 -277.6355 -179.1386 -114.7360 -137.3113 0 -775.4926408 3.098E-9 3.558E-5 -6.2885048,2.6908036,3.5977011,-17.8501627,-8.1661435,-7.206366 C01 [X(C8H11N3O4)] 0.5150922 1.0346701 0.5159992 @ 0.000081859 0.000053840 0.000008019 -0.000028409 -0.000020456 0.000006974 0.000007375 -0.000011865 0.000000162 0.000030954 -0.000014339 -0.000042418 -0.000047054 0.000009958 0.000046349 -0.000047998 -0.000017657 0.000120726 0.000002202 0.000025192 0.000007447 -0.000120735 -0.000058780 -0.000016797 0.000114920 0.000091810 -0.000095331 0.000030471 0.000016250 0.000000746 -0.000007143 -0.000040935 -0.000005135 -0.000022633 -0.000050494 -0.000053066 -0.000001217 -0.000009746 0.000009445 -0.000012086 -0.000000175 -0.000013931 0.000000079 0.000010861 0.000038048 0.000016559 -0.000002545 0.000001928 0.000017678 -0.000005750 -0.000008035 -0.000004308 0.000008558 -0.000005955 -0.000006289 -0.000003822 0.000000199 0.000006344 0.000003998 -0.000000483 0.000010263 0.000019364 0.000009418 -0.000000058 -0.000004277 -0.000006089 0.000003765 -0.000004662 0.000001975 -0.000005239 -0.000000645 -0.000005969 0.000003106 -0.000003339 -0.000003731 -0.000022407 0.000009657 0.000005506 202.10329999999993 AuxInfo=1/0/N:14,13,12,10,15,11,8,9,6,5,7,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.2,13.1,14.1/rA:26OO1O1ONN2NCC3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;s2s3;s1s5;s5s6s7;s5;s1;s6s10;s11;s13;s4s14;s8;s8;s10;s11;s11;s12;s13;s14;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000119567 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H11N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.10329999999993 0 1 AuxInfo=1/0/N:14,13,12,10,15,11,8,9,6,5,7,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.2,13.1,14.1/rA:26OO1O1ONN2NCC3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;s2s3;s1s5;s5s6s7;s5;s1;s6s10;s11;s13;s4s14;s8;s8;s10;s11;s11;s12;s13;s14;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14896.inp" -scrdir="/scratch/" chk=000119567-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 000119567 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000150 0.000035 0.053554 0.019153 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.190467e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 962.4040349025 172 404 172 56 56 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 26 26 26 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 0 202.10329999999993 AuxInfo=1/0/N:14,13,12,10,15,11,8,9,6,5,7,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.2,13.1,14.1/rA:26OO1O1ONN2NCC3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;s2s3;s1s5;s5s6s7;s5;s1;s6s10;s11;s13;s4s14;s8;s8;s10;s11;s11;s12;s13;s14;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.372024 0.000000 3.666216 2.287033 0.000000 5.480393 9.379776 8.060564 0.000000 2.438880 3.657859 2.858636 7.302083 0.000000 4.545604 2.799201 3.604414 8.506020 2.289799 0.000000 4.113272 1.282171 1.307216 8.431260 2.530401 2.459886 0.000000 1.439919 4.509264 2.916927 6.878339 1.499066 3.758953 3.241041 0.000000 3.555923 2.349026 2.358537 7.988357 1.406886 1.348723 1.450252 2.657807 0.000000 3.144624 4.556792 4.196072 7.431626 1.393282 2.292830 3.633443 2.533808 2.227757 0.000000 1.493727 5.085811 3.347466 4.849772 3.118741 4.780688 3.938378 2.464716 3.756160 3.993748 0.000000 4.335123 4.140786 4.510197 8.173574 2.246072 1.389166 3.576272 3.685224 2.173370 1.404378 4.882836 0.000000 2.412017 6.510224 4.772553 3.556057 4.481527 6.123023 5.409530 3.725171 5.201891 5.137974 1.502435 6.076324 0.000000 3.543299 7.094264 5.635808 2.485362 5.327401 6.627429 6.123215 4.844939 5.892479 5.810674 2.525938 6.568683 1.357219 0.000000 4.815143 8.582268 7.081452 1.479548 6.770106 8.101179 7.623355 6.192747 7.394678 7.171482 3.940858 7.964108 2.540576 1.511011 0.000000 2.126878 4.101959 2.184569 7.408221 2.108973 4.077841 2.857558 1.101519 2.791504 3.391032 2.668314 4.336255 4.000344 5.180960 6.535561 0.000000 2.029086 5.329388 3.843287 7.394138 2.107822 4.324529 4.106563 1.101151 3.388639 2.708311 3.361625 3.997436 4.411035 5.571222 6.809857 1.823330 0.000000 3.131759 5.609917 5.015764 7.204082 2.167275 3.359629 4.618819 2.779583 3.265089 1.087246 4.233120 2.278926 5.154498 5.840801 7.075825 3.802794 2.619472 0.000000 2.141443 4.523863 3.225984 4.935576 2.909721 4.093217 3.501247 2.823308 3.249584 3.665868 1.108217 4.285617 2.166066 2.667910 4.178487 3.100750 3.815513 4.084979 0.000000 2.121968 4.744934 2.731201 5.656946 3.414597 5.033613 3.633078 2.625500 3.841112 4.551259 1.109830 5.376323 2.173410 3.228665 4.553325 2.347728 3.569556 4.920075 1.799276 0.000000 5.262423 4.950261 5.559330 8.671298 3.307660 2.162084 4.553337 4.702372 3.207035 2.248085 5.821635 1.086887 6.914576 7.286829 8.619161 5.405003 4.913245 2.807266 5.170196 6.391434 0.000000 2.688192 7.244067 5.308284 3.827747 5.029894 6.900231 6.084581 3.997701 5.897191 5.706741 2.213137 6.789585 1.098753 2.133456 2.784480 4.217836 4.485767 5.589607 3.122550 2.621589 7.648230 0.000000 3.862575 6.628543 5.487628 2.854304 5.181947 6.119798 5.783515 5.008739 5.539731 5.590067 2.751413 6.132056 2.126096 1.102503 2.228516 5.365213 5.835964 5.752229 2.425358 3.480378 6.783574 3.106780 0.000000 4.869569 9.079619 7.373949 2.054137 7.062816 8.631239 8.039840 6.272252 7.821713 7.512100 4.176174 8.448933 2.674929 2.163391 1.101684 6.582655 6.770163 7.322199 4.668928 4.698760 9.150920 2.457647 3.127572 0.000000 5.628674 8.872005 7.436710 2.132209 7.472167 8.656486 8.012771 6.939363 7.943647 7.962686 4.552923 8.657005 3.254721 2.166917 1.111845 7.161478 7.646555 7.970663 4.699819 4.995575 9.323463 3.543883 2.599216 1.796102 0.000000 5.765357 9.191135 8.087883 0.991253 7.322824 8.272737 8.335041 7.094426 7.877858 7.385674 5.046203 7.971322 3.930336 2.698174 2.032049 7.641346 7.685413 7.238445 4.910987 5.883463 8.397903 4.427660 2.664141 2.886972 2.404908 0.000000 C8H11N3O4 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 0 202.10329999999993 AuxInfo=1/0/N:14,13,12,10,15,11,8,9,6,5,7,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.2,13.1,14.1/rA:26OO1O1ONN2NCC3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;s2s3;s1s5;s5s6s7;s5;s1;s6s10;s11;s13;s4s14;s8;s8;s10;s11;s11;s12;s13;s14;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9678544 0.2485652 0.2320251 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= 6328 NPrTT= 32733 LenC2= 5579 LenP2D= 18549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.98D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -775.105348396687 -775.098310864927 0.007037531760 -773.978283186153 1.120027678774 -775.115251828852 -1.136968642699 -775.319174714896 -0.203922886044 -775.221107165786 0.098067549110 -775.454600301878 -0.233493136091 -775.490230308079 -0.035630006201 -775.492086132793 -0.001855824714 -775.492619853482 -0.000533720690 -775.492628664167 -0.000008810685 -775.492647098801 -0.000018434634 -775.492659978126 -0.000012879325 -775.492667661967 -0.000007683841 -775.492669314998 -0.000001653030 -775.492684680461 -0.000015365463 -775.492684756845 -0.000000076385 -775.492684704240 0.000000052605 -775.492684757724 -0.000000053484 -775.492684819397 -0.000000061673 -775.492684820032 -0.000000000635 -775.492684820054 -0.000000000022 -775.492684820049 0.000000000004 -775.492684820 23 7.721723367470e+02 -3.738930359730e+03 1.228861303260e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281474. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.02D-15 1.23D-09 XBig12= 4.10D+02 1.53D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.02D-15 1.23D-09 XBig12= 3.92D+02 6.93D+00. 78 vectors produced by pass 2 Test12= 8.02D-15 1.23D-09 XBig12= 1.43D+00 1.27D-01. 78 vectors produced by pass 3 Test12= 8.02D-15 1.23D-09 XBig12= 7.85D-04 2.84D-03. 58 vectors produced by pass 4 Test12= 8.02D-15 1.23D-09 XBig12= 2.00D-07 4.55D-05. 10 vectors produced by pass 5 Test12= 8.02D-15 1.23D-09 XBig12= 1.74D-11 4.18D-07. 2 vectors produced by pass 6 Test12= 8.02D-15 1.23D-09 XBig12= 2.12D-15 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 382 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.773 -3.761 131.940 -11.260 -2.275 109.024 241.758 -21.032 293.217 -61.943 -5.479 241.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1124.600S 2017-08-25T16:19:24.000+02:00 -18.81273 -18.80887 -18.79768 -18.76585 -14.22835 -14.10761 -14.03562 -10.03163 -10.01529 -9.97851 -9.96614 -9.95973 -9.95627 -9.92312 -9.92258 -1.12303 -0.99390 -0.96502 -0.96372 -0.92950 -0.85544 -0.76674 -0.74477 -0.69678 -0.66775 -0.64371 -0.59473 -0.58615 -0.53958 -0.52507 -0.51129 -0.49255 -0.47645 -0.46704 -0.45936 -0.45483 -0.44841 -0.43508 -0.42272 -0.42048 -0.40583 -0.40346 -0.37520 -0.35637 -0.33680 -0.30699 -0.29420 -0.29025 -0.27751 -0.26939 -0.26467 -0.25550 -0.24988 -0.24484 -0.23709 -0.22546 -0.14983 -0.05651 -0.04589 -0.01506 0.03933 0.04016 0.04964 0.06296 0.07343 0.08278 0.08913 0.09693 0.10426 0.10557 0.11918 0.12419 0.13888 0.14371 0.15180 0.15874 0.16069 0.17116 0.18641 0.19732 0.20542 0.21885 0.22981 0.25483 0.25737 0.26177 0.27186 0.27969 0.28125 0.28689 0.29759 0.30968 0.31391 0.31947 0.32764 0.33501 0.35062 0.35149 0.36636 0.37089 0.39001 0.40467 0.40706 0.41299 0.42736 0.44320 0.47047 0.49933 0.50426 0.50801 0.52499 0.55272 0.56350 0.56618 0.59621 0.60250 0.63039 0.63858 0.64724 0.66440 0.70395 0.71853 0.73616 0.74435 0.76465 0.78896 0.79800 0.82367 0.83007 0.83766 0.85213 0.86120 0.88153 0.91167 0.91637 0.93575 0.93747 0.95988 1.01340 1.02366 1.05375 1.08737 1.12214 1.12629 1.12893 1.20716 1.22856 1.26369 1.27747 1.31680 1.34632 1.38074 1.46293 1.56271 1.58894 1.69036 1.72397 22.33517 22.36217 22.38647 22.47059 22.53327 22.57908 22.59236 22.69874 31.29734 31.40968 31.49484 41.44118 41.45728 41.48868 41.53446 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 O O O O N N N C C C C C C C C H H H H H H H H H H H -0.234679 -0.157577 -0.245833 -0.432909 -0.147830 -0.025950 0.078808 -0.308785 0.192681 -0.110652 -0.333573 -0.284674 -0.162405 -0.165017 -0.387719 0.260203 0.239343 0.279995 0.214361 0.231763 0.268808 0.245155 0.224030 0.225716 0.199874 0.336867 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 O O O O N N N C C C C C C C C -0.234679 -0.157577 -0.245833 -0.096042 -0.147830 -0.025950 0.078808 0.190761 0.192681 0.169343 0.112551 -0.015866 0.082750 0.059013 0.037872 0.00000 -6.90161292e-01 8.60973396e-01 6.20023604e-01 1.43773500e+02 -3.76082444e+00 1.31939560e+02 -1.12601917e+01 -2.27459575e+00 1.09024185e+02 -5.9823 0.0007 0.0009 0.0009 3.8231 6.4598 20.0523 21.6371 32.6457 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0334 21.5591 32.5987 49.7219 64.0298 114.9406 119.3081 152.8884 186.8950 202.6199 225.2790 258.5397 270.1812 327.9645 381.4276 401.7846 424.6626 459.8846 525.4028 561.3601 609.9694 629.0439 695.7937 706.9279 761.6407 782.6533 796.7419 865.6446 869.0703 883.9906 919.0310 927.8088 977.9561 995.8634 1018.7678 1023.7233 1066.5762 1077.1074 1106.7160 1112.9267 1139.9289 1165.4764 1205.8013 1210.5203 1227.5837 1278.5520 1284.8948 1286.7866 1320.7806 1333.2022 1356.6863 1362.0166 1363.4175 1373.2485 1382.7812 1420.9186 1448.9247 1461.8567 1467.3548 1469.7434 1692.6886 2950.3250 2960.0983 3022.5327 3045.4377 3071.4855 3092.7412 3117.0785 3119.8657 3232.1472 3256.9673 3558.1176 8.1324 6.2735 4.7990 5.4296 4.7044 2.8143 3.2629 4.7749 2.8504 5.3005 2.3838 2.1419 3.6229 4.2327 2.2147 5.2868 9.0911 2.9505 2.8474 4.8828 5.9225 4.7752 10.3046 5.6259 9.1173 1.3430 2.3086 2.3551 1.5766 6.5031 1.9785 3.2397 1.7224 1.2490 3.5596 2.9278 1.6563 1.9228 2.6210 2.7359 4.0824 1.2727 2.6448 1.3701 1.7063 1.9132 1.3476 1.4402 1.2870 3.1628 3.7631 3.6118 1.6191 1.4266 1.3801 1.7922 1.7121 1.0892 1.2723 1.5338 6.4405 1.0690 1.0561 1.1061 1.0561 1.0903 1.0952 1.0903 1.1110 1.0925 1.1085 1.0665 0.0019 0.0017 0.0030 0.0079 0.0114 0.0219 0.0274 0.0658 0.0587 0.1282 0.0713 0.0844 0.1558 0.2682 0.1898 0.5028 0.9660 0.3677 0.4631 0.9066 1.2983 1.1133 2.9393 1.6565 3.1161 0.4847 0.8634 1.0398 0.7016 2.9941 0.9846 1.6431 0.9705 0.7298 2.1767 1.8078 1.1101 1.3143 1.8914 1.9966 3.1255 1.0185 2.2656 1.1829 1.5150 1.8426 1.3108 1.4050 1.3228 3.3122 4.0809 3.9476 1.7733 1.5851 1.5547 2.1320 2.1177 1.3714 1.6140 1.9521 10.8724 5.4822 5.4519 5.9535 5.7710 6.0604 6.1718 6.2417 6.3713 6.7241 6.9283 7.9551 3.9013 0.4983 4.6797 2.9217 4.8490 1.9801 1.4141 3.9031 0.7531 8.0161 60.2877 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