Gaussian 09 GINC-KIMIK2074 CBGUSER 000278386 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.1072999999999 0 1 AuxInfo=1/0/N:9,10,11,13,14,12,15,8,7,5,6,3,4,2,1/E:(1,2,3)(12,13)/CRV:4.3,5.3,6.3,7.3,12.1,13.1/rA:27OOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s3s4;s5;s1s5;s7;s7;s7;s2s8;s12;s13;s2s6s14;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23842.inp" -scrdir="/scratch/" chk=000278386.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278386 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 5 8 12 15 6 6 7 8 15 9 10 11 12 16 17 18 19 20 21 22 23 24 25 13 14 26 15 27 1.4524 1.4583 1.401 1.4049 1.2199 1.2155 1.5121 1.4862 1.4561 1.5344 1.5363 1.5362 1.4726 1.1021 1.0941 1.0966 1.0995 1.0987 1.0951 1.0962 1.0977 1.0944 1.0984 1.3791 1.4315 1.0789 1.3797 1.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 1 7 3 3 4 5 5 5 9 9 10 1 1 5 5 12 7 7 7 17 17 18 7 7 7 20 20 21 7 7 7 23 23 24 2 2 8 12 12 14 13 13 15 2 2 6 2 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 7 8 4 15 15 9 10 11 10 11 11 12 16 12 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 8 13 13 14 26 26 15 27 27 6 14 14 104.3182 114.4198 120.1668 126.0924 116.1284 117.7792 113.8394 105.247 105.0432 110.9035 110.3547 111.2359 116.1867 114.9377 116.1885 122.3148 115.7434 112.8255 111.0605 111.1613 106.6982 107.8955 106.9059 111.5853 112.4362 110.703 107.2533 107.1716 107.4329 111.4303 111.3186 111.5447 107.906 106.7518 107.6675 113.2083 111.1576 135.634 106.8914 126.5121 126.5964 106.1451 126.7262 127.1287 114.708 111.4876 133.8043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 15 15 12 12 1 1 1 8 8 8 7 7 3 3 4 4 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 1 1 5 5 16 16 2 2 8 8 12 12 26 26 13 13 27 27 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 12 12 15 15 7 7 7 7 7 7 8 8 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 13 6 14 9 10 11 9 10 11 12 16 2 14 2 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 13 2 13 2 13 14 26 14 26 15 27 15 27 2 6 2 6 179.9262 0.0423 179.7605 -0.1094 33.366 155.0174 -87.4663 -34.24 87.4114 -155.0723 -151.541 0.5659 179.5778 -0.5898 -0.4867 179.3456 72.0938 -168.162 -49.2666 -46.3654 73.3789 -167.7258 -170.0931 -50.3489 68.5465 54.3757 -66.1847 173.6465 177.9171 57.3567 -62.812 -58.8612 -179.4216 60.4096 65.7841 -173.7031 -53.4158 -57.3157 63.1971 -176.5156 179.1491 -60.3381 59.9492 -145.7974 34.0478 147.5222 -32.6327 -6.442 173.4032 0.0356 -179.8327 -179.8118 0.3198 -0.1004 179.9308 179.7677 -0.201 0.1322 -179.7041 -179.8992 0.2645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5829 LenP2D= 19519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.78D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00284 0.00288 0.00328 0.00477 0.00950 0.01626 0.01676 0.01936 0.02059 0.02138 0.03177 0.03219 0.04389 0.04789 0.05313 0.05428 0.05573 0.05604 0.05635 0.05670 0.05779 0.06835 0.09919 0.11764 0.14259 0.15279 0.15893 0.15963 0.15996 0.16000 0.16001 0.16004 0.16007 0.16032 0.16083 0.16190 0.16393 0.16540 0.17827 0.22541 0.23017 0.23780 0.25019 0.25109 0.25588 0.27282 0.27635 0.28598 0.29176 0.29371 0.30461 0.32611 0.33370 0.33840 0.33880 0.33934 0.34034 0.34145 0.34158 0.34298 0.34382 0.34613 0.35356 0.36108 0.36269 0.38352 0.39520 0.40123 0.41767 0.44968 0.46577 0.49993 0.80319 0.96646 RFO step: Lambda=-4.21894995D-07. 1 2 0.00036940 0.00000052 0.00000029 0.00000023 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.01042 2.81670 2.66450 2.64128 2.45362 2.44034 2.89447 2.80687 2.71656 2.92178 2.92946 2.91989 2.78057 2.07635 2.08907 2.08621 2.08745 2.08578 2.08906 2.08734 2.08632 2.08712 2.08558 2.63527 2.71112 2.05424 2.62952 2.05355 1.84068 1.94636 2.04765 2.18751 2.02177 2.07390 2.01829 1.79538 1.82781 1.94560 1.93061 1.93950 2.04956 1.99588 2.03278 2.09358 2.00267 1.96401 1.90435 1.93217 1.87050 1.90644 1.88371 1.93473 1.94738 1.90772 1.89483 1.89209 1.88564 1.92666 1.92367 1.92871 1.89670 1.89001 1.89729 2.02750 1.91960 2.33579 1.87108 2.18139 2.23072 1.85282 2.23929 2.19107 2.05878 1.94059 2.28378 3.12247 0.00322 3.13157 -0.00279 0.73545 2.86034 -1.39390 -0.37845 1.74644 -2.50780 -2.63776 -0.09391 3.13582 -0.01469 -0.00673 3.12595 1.27709 -2.93235 -0.86176 -0.76525 1.30848 -2.90411 -2.93258 -0.85885 1.21175 0.95257 -1.16158 3.03716 3.12602 1.01187 -1.07258 -0.99486 -3.10901 1.08973 1.20082 -2.98695 -0.88949 -0.98488 1.11053 -3.07519 3.12749 -1.06029 1.03717 -2.33303 0.77945 2.66192 -0.50878 0.08709 -3.08361 -0.00247 3.13685 -3.11627 0.02305 0.00071 -3.13918 -3.13853 0.00477 0.00133 -3.13182 3.14127 0.00813 -0.00018 0.00006 0.00004 -0.00007 0.00008 0.00003 0.00008 -0.00002 -0.00025 -0.00005 -0.00006 -0.00005 -0.00007 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00008 -0.00001 0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00003 0.00000 0.00004 0.00002 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00009 0.00000 0.00009 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00003 -0.00004 -0.00004 -0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00005 0.00005 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00089 0.00070 0.00024 -0.00029 0.00036 0.00028 0.00042 -0.00018 -0.00041 -0.00011 -0.00025 0.00003 -0.00040 0.00003 -0.00013 -0.00005 -0.00004 -0.00001 -0.00006 -0.00008 -0.00004 -0.00008 -0.00006 -0.00009 0.00000 -0.00003 0.00005 -0.00005 -0.00003 0.00018 -0.00010 -0.00021 0.00017 0.00004 -0.00024 0.00009 -0.00023 0.00012 0.00009 0.00016 0.00010 -0.00063 0.00058 -0.00041 0.00037 -0.00007 0.00006 0.00006 0.00003 0.00009 -0.00018 -0.00001 0.00003 0.00019 -0.00004 -0.00009 -0.00008 -0.00001 -0.00001 0.00011 0.00007 -0.00008 -0.00007 -0.00027 -0.00006 0.00032 0.00005 -0.00002 -0.00003 -0.00008 -0.00002 0.00010 0.00005 0.00012 -0.00017 0.00019 0.00039 -0.00018 -0.00030 -0.00040 -0.00032 -0.00019 -0.00101 -0.00093 -0.00081 0.00025 0.00135 0.00030 0.00045 -0.00041 -0.00026 -0.00016 -0.00013 -0.00028 -0.00021 -0.00018 -0.00032 -0.00057 -0.00054 -0.00068 -0.00017 -0.00014 -0.00018 -0.00034 -0.00031 -0.00035 -0.00002 0.00001 -0.00002 -0.00018 -0.00011 -0.00014 0.00022 0.00028 0.00025 -0.00012 -0.00005 -0.00008 -0.00069 -0.00096 -0.00038 -0.00064 -0.00114 -0.00141 -0.00034 -0.00020 -0.00008 0.00006 0.00015 0.00014 0.00001 0.00000 0.00010 -0.00004 0.00010 -0.00004 -0.00068 0.00019 0.00002 0.00002 -0.00013 -0.00013 0.00008 -0.00004 -0.00027 -0.00007 -0.00010 -0.00021 -0.00002 -0.00006 0.00002 0.00004 0.00003 0.00000 0.00001 0.00005 -0.00001 0.00001 0.00005 0.00002 -0.00015 0.00001 0.00009 0.00000 0.00001 0.00019 0.00007 0.00001 -0.00003 0.00002 0.00006 0.00018 -0.00004 -0.00007 -0.00004 -0.00008 -0.00015 -0.00003 -0.00024 0.00032 0.00018 0.00009 0.00019 0.00002 -0.00007 -0.00005 -0.00020 0.00007 0.00002 0.00013 -0.00010 -0.00009 -0.00004 -0.00001 0.00008 0.00003 0.00000 -0.00006 -0.00004 -0.00021 0.00000 0.00021 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00007 0.00008 -0.00007 0.00000 0.00011 0.00005 -0.00016 -0.00015 -0.00018 -0.00011 -0.00014 -0.00052 -0.00045 -0.00048 0.00008 0.00058 -0.00024 -0.00026 0.00021 0.00020 0.00066 0.00076 0.00064 0.00043 0.00053 0.00041 0.00062 0.00071 0.00060 0.00015 0.00022 0.00017 0.00030 0.00037 0.00032 0.00014 0.00021 0.00016 0.00003 0.00008 0.00010 0.00001 0.00005 0.00007 0.00018 0.00023 0.00025 0.00134 0.00141 0.00187 0.00194 0.00133 0.00140 0.00005 0.00007 -0.00001 0.00001 -0.00014 0.00002 -0.00016 0.00000 0.00018 0.00019 0.00003 0.00004 -0.00157 0.00090 0.00026 -0.00026 0.00024 0.00016 0.00051 -0.00023 -0.00068 -0.00018 -0.00035 -0.00018 -0.00042 -0.00004 -0.00011 -0.00001 -0.00001 -0.00001 -0.00006 -0.00002 -0.00005 -0.00007 -0.00001 -0.00007 -0.00016 -0.00002 0.00014 -0.00005 -0.00002 0.00037 -0.00003 -0.00020 0.00014 0.00006 -0.00018 0.00027 -0.00028 0.00005 0.00005 0.00008 -0.00004 -0.00066 0.00034 -0.00008 0.00055 0.00002 0.00024 0.00007 -0.00004 0.00005 -0.00038 0.00006 0.00005 0.00032 -0.00013 -0.00018 -0.00012 -0.00002 0.00006 0.00013 0.00007 -0.00014 -0.00011 -0.00048 -0.00006 0.00053 0.00005 -0.00003 -0.00003 -0.00002 -0.00001 0.00003 0.00013 0.00004 -0.00018 0.00030 0.00044 -0.00034 -0.00044 -0.00058 -0.00042 -0.00033 -0.00154 -0.00138 -0.00129 0.00033 0.00193 0.00006 0.00019 -0.00020 -0.00006 0.00050 0.00063 0.00036 0.00022 0.00035 0.00009 0.00005 0.00018 -0.00009 -0.00002 0.00008 -0.00001 -0.00004 0.00006 -0.00003 0.00013 0.00022 0.00014 -0.00015 -0.00003 -0.00004 0.00022 0.00034 0.00033 0.00006 0.00018 0.00016 0.00065 0.00045 0.00149 0.00129 0.00019 -0.00001 -0.00029 -0.00013 -0.00009 0.00007 0.00001 0.00016 -0.00015 0.00000 0.00027 0.00015 0.00013 0.00000 3.00885 2.81759 2.66476 2.64102 2.45386 2.44049 2.89498 2.80664 2.71588 2.92160 2.92911 2.91971 2.78016 2.07631 2.08896 2.08620 2.08743 2.08577 2.08900 2.08732 2.08627 2.08705 2.08557 2.63520 2.71096 2.05422 2.62966 2.05351 1.84066 1.94673 2.04762 2.18731 2.02191 2.07396 2.01811 1.79566 1.82753 1.94565 1.93066 1.93958 2.04952 1.99522 2.03312 2.09350 2.00322 1.96403 1.90459 1.93224 1.87046 1.90649 1.88333 1.93479 1.94743 1.90804 1.89469 1.89191 1.88552 1.92663 1.92373 1.92884 1.89677 1.88987 1.89718 2.02702 1.91954 2.33633 1.87113 2.18136 2.23069 1.85281 2.23927 2.19111 2.05891 1.94063 2.28361 3.12278 0.00366 3.13123 -0.00323 0.73487 2.85992 -1.39423 -0.37998 1.74506 -2.50909 -2.63743 -0.09198 3.13588 -0.01450 -0.00692 3.12588 1.27759 -2.93173 -0.86140 -0.76503 1.30884 -2.90402 -2.93254 -0.85867 1.21166 0.95255 -1.16150 3.03715 3.12598 1.01193 -1.07260 -0.99473 -3.10878 1.08987 1.20067 -2.98698 -0.88954 -0.98466 1.11087 -3.07487 3.12755 -1.06011 1.03734 -2.33238 0.77990 2.66341 -0.50749 0.08728 -3.08362 -0.00276 3.13672 -3.11636 0.02312 0.00072 -3.13902 -3.13868 0.00477 0.00160 -3.13167 3.14141 0.00813 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000254 0.000039 0.001375 0.000369 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.984871e-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 1 1 2 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 5 8 12 15 6 6 7 8 15 9 10 11 12 16 17 18 19 20 21 22 23 24 25 13 14 26 15 27 1.593 1.4905 1.41 1.3977 1.2984 1.2914 1.5317 1.4853 1.4375 1.5461 1.5502 1.5451 1.4714 1.0988 1.1055 1.104 1.1046 1.1037 1.1055 1.1046 1.104 1.1045 1.1036 1.3945 1.4347 1.0871 1.3915 1.0867 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 12 1 7 3 3 4 5 5 5 9 9 10 1 1 5 5 12 7 7 7 17 17 18 7 7 7 20 20 21 7 7 7 23 23 24 2 2 8 12 12 14 13 13 15 2 2 6 2 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 7 8 4 15 15 9 10 11 10 11 11 12 16 12 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 8 13 13 14 26 26 15 27 27 6 14 14 105.4632 111.5181 117.3217 125.3349 115.8392 118.8259 115.6394 102.8678 104.7258 111.4744 110.6155 111.1252 117.4313 114.3554 116.4697 119.9534 114.7446 112.5294 109.111 110.7049 107.1717 109.2309 107.9287 110.8519 111.5767 109.3043 108.5656 108.409 108.0391 110.3892 110.2182 110.5068 108.6729 108.2895 108.7066 116.1671 109.9851 133.8311 107.2048 124.9845 127.8106 106.159 128.3017 125.5393 117.9595 111.1876 130.8512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 15 15 12 12 1 1 1 8 8 8 7 7 3 3 4 4 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 1 1 5 5 16 16 2 2 8 8 12 12 26 26 13 13 27 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 12 12 15 15 7 7 7 7 7 7 8 8 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 13 6 14 9 10 11 9 10 11 12 16 2 14 2 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 13 2 13 2 13 14 26 14 26 15 27 15 27 2 6 2 178.9045 0.1845 179.4255 -0.1599 42.1382 163.8854 -79.8648 -21.6834 100.0639 -143.6863 -151.1326 -5.3807 179.6691 -0.842 -0.3854 179.1036 73.1721 -168.0115 -49.3753 -43.8459 74.9706 -166.3932 -168.0247 -49.2083 69.4279 54.5782 -66.5535 174.0165 179.1077 57.9759 -61.4541 -57.0012 -178.1329 62.4371 68.802 -171.1397 -50.9641 -56.4295 63.6287 -176.1957 179.1918 -60.7499 59.4257 -133.673 44.6594 152.5167 -29.1509 4.9898 -176.6777 -0.1418 179.7282 -178.5492 1.3208 0.0406 -179.8616 -179.8246 0.2732 0.0761 -179.4398 179.9818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1072999999999 AuxInfo=1/0/N:9,10,11,13,14,12,15,8,7,5,6,3,4,2,1/E:(1,2,3)(12,13)/CRV:4.3,5.3,6.3,7.3,12.1,13.1/rA:27OOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s3s4;s5;s1s5;s7;s7;s7;s2s8;s12;s13;s2s6s14;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.643788 0.000000 6.905237 3.504822 0.000000 6.207414 2.617611 2.170881 0.000000 1.452387 3.676882 6.935251 6.240084 0.000000 5.959311 2.409206 1.219938 1.215497 5.990411 0.000000 2.492309 4.807954 8.166466 7.221234 1.512067 7.148517 0.000000 1.458275 2.399476 5.829144 4.944407 1.486173 4.796844 2.598763 0.000000 2.843565 5.154448 8.647841 7.394936 2.552660 7.529707 1.534371 2.987986 0.000000 3.719187 4.963144 8.092374 7.105193 2.422470 7.095181 1.536299 3.281313 2.529155 0.000000 3.175311 6.068450 9.321935 8.580663 2.419091 8.383575 1.536193 3.791044 2.520699 2.535698 0.000000 2.488061 1.401024 4.490071 3.988252 2.511768 3.571262 3.857323 1.472599 4.444058 4.255114 4.928210 0.000000 3.189647 2.293378 4.285008 4.472506 3.200288 3.693955 4.676634 2.640869 5.510190 5.063510 5.455190 1.379110 0.000000 4.490946 2.301595 2.950090 3.627109 4.509338 2.608665 5.927851 3.723885 6.680246 6.122737 6.818670 2.257974 1.431520 0.000000 4.650427 1.404906 2.274456 2.290752 4.678628 1.456130 5.946757 3.576705 6.462516 6.031811 7.081578 2.215893 2.247491 1.379693 0.000000 2.167149 2.523918 6.016383 4.747347 2.274772 4.874316 2.860004 1.102124 2.727639 3.417311 4.243869 2.189313 3.527692 4.379574 3.893886 0.000000 3.220777 4.707178 8.158431 6.706014 2.945623 6.990661 2.203129 2.905669 1.094089 2.713673 3.488328 4.286417 5.514711 6.517111 6.080208 2.278806 0.000000 3.851457 6.210289 9.691107 8.380818 3.489970 8.563922 2.183124 4.073810 1.096574 2.898304 2.702924 5.519103 6.557565 7.742067 7.523833 3.783204 1.757542 0.000000 2.464808 5.244564 8.734766 7.538693 2.752712 7.633072 2.186622 3.015385 1.099528 3.483496 2.850410 4.469190 5.486635 6.691865 6.529710 2.806578 1.773499 1.764279 0.000000 4.067239 5.092765 7.951429 7.227556 2.627270 7.066163 2.192977 3.629166 3.494980 1.098657 2.795640 4.300522 4.840477 5.870037 5.958767 4.017761 3.747205 3.892140 4.339942 0.000000 3.912055 4.361352 7.428414 6.270092 2.737103 6.386828 2.200847 3.086905 2.787921 1.095123 3.503860 3.944934 4.914525 5.788789 5.474992 2.980731 2.524845 3.289454 3.745035 1.766367 0.000000 4.603285 5.984541 9.105508 8.023955 3.397420 8.091976 2.180053 4.282640 2.805389 1.096208 2.793454 5.331439 6.158034 7.212758 7.083869 4.284997 3.029581 2.745754 3.850811 1.766311 1.766428 0.000000 2.954502 6.309398 9.578867 8.881365 2.716611 8.651935 2.190234 3.949388 2.762550 3.498501 1.097718 5.102713 5.574974 6.986481 7.310795 4.431087 3.814744 2.983164 2.652381 3.805534 4.360229 3.806192 0.000000 4.165916 6.957055 10.245636 9.394585 3.397610 9.275828 2.186303 4.699289 2.806421 2.801366 1.094369 5.899851 6.493371 7.829221 8.023307 4.992789 3.766318 2.543100 3.278980 3.151856 3.815893 2.613042 1.772380 0.000000 3.548217 6.193910 9.223550 8.712514 2.614581 8.384043 2.192177 4.098622 3.487722 2.803425 1.098394 4.974341 5.247535 6.600650 7.037424 4.752408 4.356323 3.747980 3.830060 2.614974 3.814200 3.159922 1.762526 1.770237 0.000000 3.189668 3.333077 5.196551 5.544112 3.184538 4.719151 4.665311 3.078088 5.657408 5.175109 5.143996 2.199218 1.078897 2.248290 3.293357 4.112538 5.863994 6.649598 5.583196 4.835886 5.250345 6.238923 5.184019 6.211440 4.787762 0.000000 5.400229 3.343716 2.941579 4.209862 5.415163 3.045075 6.854576 4.751053 7.688262 7.022239 7.633512 3.303291 2.249913 1.079333 2.205954 5.450621 7.569844 8.740905 7.684832 6.660330 6.735041 8.107965 7.782663 8.657370 7.307629 2.720165 0.000000 1.6118818 0.2513373 0.2386787 -14.06498 -10.02370 -10.01213 -10.00222 -9.95902 -9.95696 -9.94512 -9.89820 -9.89476 -9.89164 -1.18435 -1.07383 -1.06703 -1.01306 -0.79049 -0.78672 -0.77333 -0.69799 -0.67478 -0.63820 -0.63758 -0.61444 -0.57346 -0.53812 -0.52163 -0.51684 -0.50741 -0.48412 -0.45666 -0.45149 -0.43512 -0.42288 -0.41501 -0.41264 -0.40278 -0.39259 -0.37181 -0.36707 -0.35827 -0.34546 -0.33363 -0.33249 -0.31536 -0.30445 -0.29541 -0.28952 -0.27955 -0.26865 -0.25039 -0.24497 -0.20191 -0.13080 -0.06538 -0.01040 0.00632 0.03612 0.05495 0.06564 0.07849 0.08918 0.09444 0.10682 0.10846 0.11594 0.11792 0.12291 0.12679 0.15158 0.15488 0.16695 0.16782 0.17123 0.17931 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AuxInfo=1/0/N:9,10,11,13,14,12,15,8,7,5,6,3,4,2,1/E:(1,2,3)(12,13)/CRV:4.3,5.3,6.3,7.3,12.1,13.1/rA:27OOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s3s4;s5;s1s5;s7;s7;s7;s2s8;s12;s13;s2s6s14;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.659442 0.000000 6.950536 3.583860 0.000000 6.296874 2.717458 2.300642 0.000000 1.593044 3.734471 7.011034 6.415209 0.000000 5.970610 2.429851 1.298398 1.291372 6.050602 0.000000 2.583382 4.859186 8.270322 7.403758 1.531690 7.224671 0.000000 1.490531 2.446016 5.923668 5.100109 1.485331 4.855934 2.576961 0.000000 2.971880 5.066990 8.631084 7.387823 2.605014 7.459350 1.546140 2.928208 0.000000 3.852463 5.158489 8.315077 7.493870 2.409727 7.320909 1.550203 3.356957 2.559017 0.000000 3.153419 6.120855 9.446133 8.762772 2.436537 8.474632 1.545138 3.734298 2.541715 2.552866 0.000000 2.531303 1.409995 4.548170 4.096996 2.513876 3.591767 3.849109 1.471417 4.363534 4.300601 4.941168 0.000000 3.259949 2.297135 4.277368 4.558035 3.169975 3.679187 4.656395 2.636630 5.465192 5.004990 5.491865 1.394523 0.000000 4.533014 2.301230 2.915962 3.686731 4.505450 2.572846 5.934102 3.737233 6.617305 6.136812 6.881269 2.277388 1.434661 0.000000 4.668981 1.397707 2.319347 2.350380 4.714803 1.437540 5.985788 3.609496 6.375450 6.170720 7.150911 2.234403 2.259565 1.391482 0.000000 2.186261 2.568974 6.150263 4.916605 2.245705 4.957202 2.769385 1.098757 2.552591 3.480216 4.109694 2.173885 3.522097 4.395819 3.927920 0.000000 3.440204 4.635751 8.143353 6.708300 3.010493 6.924139 2.218662 2.921396 1.105487 2.726993 3.513161 4.216094 5.452527 6.432278 5.985910 2.214823 0.000000 3.942944 6.148661 9.702000 8.406813 3.524155 8.523142 2.174164 4.021253 1.103975 2.918014 2.686800 5.450891 6.515526 7.690595 7.458788 3.635311 1.778059 0.000000 2.536730 5.032731 8.607602 7.361689 2.806001 7.433584 2.195093 2.872745 1.104629 3.509597 2.874538 4.330680 5.440755 6.593931 6.347651 2.512961 1.801872 1.785989 0.000000 4.164485 5.396337 8.286779 7.762120 2.593416 7.419707 2.199882 3.732982 3.521002 1.103747 2.787785 4.414288 4.815742 5.956990 6.211755 4.122055 3.770295 3.898752 4.358479 0.000000 4.078186 4.554482 7.622276 6.667719 2.710180 6.595609 2.210349 3.187648 2.814714 1.105480 3.523379 3.957269 4.787823 5.732865 5.575199 3.113929 2.534304 3.327647 3.761422 1.793690 0.000000 4.718155 6.160882 9.335993 8.403928 3.391821 8.316340 2.180676 4.335429 2.807249 1.104575 2.808122 5.366472 6.108519 7.231611 7.216105 4.309126 3.002582 2.735103 3.858200 1.791192 1.788416 0.000000 2.859185 6.265450 9.616920 8.925623 2.745013 8.640168 2.189744 3.829963 2.762321 3.513832 1.104031 5.075257 5.630188 7.034925 7.308266 4.213493 3.828907 2.948956 2.654147 3.802583 4.371676 3.816047 0.000000 4.165863 7.013959 10.383057 9.588672 3.415738 9.377730 2.187880 4.651799 2.818310 2.806856 1.104455 5.910220 6.522403 7.888010 8.094611 4.860541 3.770646 2.512499 3.306564 3.135184 3.830218 2.609872 1.794295 0.000000 3.488480 6.301449 9.400267 8.976010 2.592627 8.540073 2.190948 4.050630 3.504181 2.800234 1.103641 5.014885 5.291270 6.695585 7.163922 4.647595 4.372744 3.734196 3.848449 2.581114 3.811009 3.172937 1.789317 1.794356 0.000000 3.266410 3.340337 5.185784 5.638250 3.093042 4.713214 4.592687 3.041681 5.619451 4.986427 5.144811 2.205608 1.087055 2.269829 3.318325 4.078405 5.800616 6.602577 5.598844 4.623409 4.992931 6.070689 5.266805 6.199874 4.761541 0.000000 5.464086 3.343261 2.819346 4.226940 5.420383 2.970389 6.872949 4.775413 7.646034 7.015392 7.726833 3.335817 2.274148 1.086694 2.207940 5.475829 7.491151 8.708179 7.626123 6.717527 6.641697 8.110546 7.883083 8.744995 7.431345 2.774628 0.000000 1.6020835 0.2448440 0.2341435 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= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5813 LenP2D= 19434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.91D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 27 MxSgA2= 27. 1 Closed 1 0 1 -758.973945801194 -759.116824334575 -0.142878533381 -759.312420918356 -0.195596583781 -758.445672833201 0.866748085155 -759.305457031132 -0.859784197931 -759.386231168608 -0.080774137476 -759.391819374770 -0.005588206162 -759.394095836986 -0.002276462216 -759.394248397669 -0.000152560684 -759.394252815063 -0.000004417394 -759.394297602640 -0.000044787578 -759.394296240322 0.000001362319 -759.394297872301 -0.000001631979 -759.394297907784 -0.000000035484 -759.394297975031 -0.000000067247 -759.394297979985 -0.000000004954 -759.394297980300 -0.000000000314 -759.394297980323 -0.000000000023 -759.394297980302 0.000000000021 -759.394297980 19 7.570283703832e+02 -3.759905545354e+03 1.251318332471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.90369167e+00 -3.47247081e-01 -4.37659075e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001474554 -0.034375443 0.054659284 0.007570711 -0.006990221 -0.004258652 0.080844383 -0.046941664 -0.038395907 -0.005518051 0.091224704 0.043521258 -0.003586693 0.013931057 -0.052210976 -0.065769754 -0.042643666 -0.006367123 -0.004357134 0.007724463 0.003022750 0.008558678 0.005341732 -0.004595850 -0.002655879 -0.000306189 0.006964254 0.000774092 -0.001652285 -0.005977066 -0.000221205 -0.005863615 -0.001692722 -0.013991310 0.015387625 0.008211155 0.001675066 -0.004689021 -0.002868014 0.001573906 -0.001749096 -0.000913589 -0.002465549 0.009839172 0.005167735 -0.001651925 -0.001415663 -0.003759918 0.005415060 0.005728900 -0.000192156 -0.004673026 0.001567324 -0.002485424 0.000714512 -0.003060878 0.001991727 0.000671537 -0.003800421 -0.002606655 0.005276561 0.003709010 0.003269273 -0.005255716 0.002123975 0.001042575 0.000130700 -0.001894039 0.005012516 -0.004691486 0.005097784 -0.000075646 0.002789257 -0.000641678 -0.003771637 -0.004575773 -0.003569657 -0.000623846 0.004893592 -0.002082209 -0.002067346 0.091224704 0.020870990 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -759.418105091319 -759.418208081353 -0.000102990034 -759.418204213332 0.000003868021 -759.418209142391 -0.000004929060 -759.418251677286 -0.000042534895 -759.418237703078 0.000013974208 -759.418251433091 -0.000013730013 -759.418252301920 -0.000000868830 -759.418252372474 -0.000000070554 -759.418252377084 -0.000000004610 -759.418252377401 -0.000000000317 -759.418252377487 -0.000000000086 -759.418252377487 0.000000000000 -759.418252377 13 7.561107454128e+02 -3.734767870512e+03 1.239409524353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.879816 -18.814826 -18.806399 -18.804482 -14.224109 -14.074382 -10.033656 -10.015199 -10.008738 -9.966937 -9.961615 -9.951644 -9.907129 -9.903915 -9.897157 -1.119247 -1.071217 -1.015638 -0.960029 -0.794357 -0.787325 -0.774945 -0.707355 -0.682480 -0.642015 -0.637949 -0.612691 -0.577533 -0.536978 -0.517523 -0.506631 -0.487380 -0.481140 -0.453803 -0.447848 -0.431651 -0.416516 -0.415678 -0.411248 -0.404290 -0.384071 -0.373830 -0.370687 -0.360311 -0.344028 -0.337214 -0.336673 -0.315287 -0.305409 -0.296983 -0.283060 -0.270597 -0.262932 -0.249058 -0.244494 -0.221261 -0.147969 -0.074761 -0.062097 -0.015870 0.024183 0.050629 0.063087 0.068192 0.079542 0.083993 0.097668 0.103544 0.108907 0.110339 0.117498 0.119339 0.134958 0.148478 0.153093 0.155732 0.162066 0.171399 0.181689 0.185142 0.196244 0.200808 0.217249 0.229671 0.233266 0.245829 0.251079 0.263968 0.268277 0.276175 0.291521 0.294249 0.304640 0.308262 0.311842 0.316588 0.339644 0.342397 0.349841 0.360586 0.363902 0.378333 0.385175 0.388472 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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 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|27 H 1S|2S 1.13289 0.85871 0.99561 0.97405 1.10866 1.14844 0.99097 0.34650 0.37907 0.30807 1.13242 0.85920 0.96343 0.88797 0.99152 1.20956 1.21250 0.18005 0.37177 0.40538 1.13279 0.85881 0.99267 0.93500 1.04407 1.16970 1.06417 0.28271 0.37746 0.35252 1.13279 0.85878 0.99473 0.93401 1.36906 0.91787 0.98900 0.44876 0.23782 0.30972 1.16036 0.82956 0.92412 0.94463 0.91476 0.94833 0.86726 0.06724 0.21269 0.22146 1.15961 0.83054 0.89140 0.62851 0.98313 0.96971 0.97575 0.13883 0.14626 0.22306 1.17451 0.81397 0.74563 0.46038 0.79035 0.83999 0.88442 0.00972 0.02803 0.01095 1.17437 0.81398 0.76327 0.63289 0.84731 0.88258 0.84098 -0.02891 0.14233 0.10313 1.17422 0.81428 0.72319 0.71430 0.92337 0.90545 0.88943 0.23165 0.19419 0.16253 1.17425 0.81428 0.72524 0.70200 0.92515 0.90302 0.87979 0.22800 0.19377 0.15749 1.17425 0.81428 0.72600 0.69665 0.87594 0.89876 0.93597 0.15449 0.17648 0.23899 1.17447 0.81389 0.78201 0.33051 0.82604 0.83569 0.85986 -0.19277 0.02918 0.12174 1.17434 0.81415 0.75493 0.54273 0.90323 0.89603 0.83259 0.06148 0.17031 0.18669 1.17438 0.81418 0.75973 0.51005 0.92555 0.86779 0.82577 0.08161 0.14319 0.19930 1.17434 0.81412 0.77831 0.24978 0.74309 0.89609 0.90235 -0.06416 0.08396 0.15089 0.50977 0.23191 0.51144 0.27963 0.50865 0.25813 0.50611 0.23933 0.50821 0.25284 0.51035 0.26717 0.50766 0.27092 0.50867 0.25319 0.50951 0.28436 0.50896 0.25907 0.50528 0.20245 0.50404 0.20125 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 O O O O N N C C C C C C C C C H H H H H H H H H H H H -0.242963 -0.213797 -0.209891 -0.192535 -0.090418 0.053189 0.242053 -0.171919 -0.732620 -0.702978 -0.691805 0.419379 -0.336477 -0.301548 0.271237 0.258315 0.208928 0.233223 0.254558 0.238948 0.222484 0.221416 0.238144 0.206124 0.231973 0.292269 0.294710 0.00000 -2.20824869e+00 -1.51705182e-01 -7.45941694e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6128 -0.3856 -1.8960 5.9369 -102.9186 -88.1503 -88.6417 -14.3763 -2.5127 1.8848 -9.6817 5.0865 4.5952 -14.3763 -2.5127 1.8848 -138.0389 -8.8261 -22.2245 11.1041 -11.5463 -19.1628 15.3555 -2.7122 -20.2832 -7.5148 -5442.4358 -581.1855 -420.3473 -83.9515 -19.1153 36.2925 -27.3480 -10.4828 -38.1305 -935.7840 -892.3312 -166.1932 -36.2637 -26.1410 7.7683 0 -759.4182524 7.987E-9 8.622E-5 -7.1981145,3.7817077,3.4164067,-10.6884238,-1.8681213,1.4012874 C01 [X(C9H12N2O4)] -2.2082487 -0.1517052 -0.7459417 @ -0.000101786 0.000001954 -0.000186101 0.000058386 -0.000010471 0.000036770 0.000079925 0.000000080 -0.000028310 0.000023894 0.000035237 0.000012728 0.000098277 -0.000178123 0.000260608 -0.000316342 -0.000166308 -0.000022177 -0.000081712 0.000091613 -0.000021466 0.000189889 0.000188983 -0.000068771 0.000053727 -0.000015360 -0.000096228 -0.000017202 -0.000027353 0.000099181 0.000040538 0.000053029 0.000010253 -0.000139328 -0.000119045 -0.000083886 0.000113630 0.000017547 0.000014317 -0.000095025 -0.000084199 -0.000047662 0.000176549 0.000246833 0.000101867 -0.000034662 -0.000021916 0.000017075 -0.000028818 -0.000027967 0.000007505 0.000001166 -0.000010396 0.000045216 -0.000031235 0.000003744 0.000012139 -0.000001804 0.000022696 -0.000005584 -0.000016068 -0.000005776 -0.000007270 0.000014409 0.000007074 -0.000016486 0.000007752 -0.000005313 -0.000024661 0.000018697 -0.000018704 -0.000014126 -0.000014771 -0.000008414 0.000001644 0.000003798 0.000012404 -0.000001016 -0.000001884 0.000018150 0.000004442 200.1072999999999 AuxInfo=1/0/N:9,10,11,13,14,12,15,8,7,5,6,3,4,2,1/E:(1,2,3)(12,13)/CRV:4.3,5.3,6.3,7.3,12.1,13.1/rA:27OOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s3s4;s5;s1s5;s7;s7;s7;s2s8;s12;s13;s2s6s14;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000278386 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1072999999999 0 1 AuxInfo=1/0/N:9,10,11,13,14,12,15,8,7,5,6,3,4,2,1/E:(1,2,3)(12,13)/CRV:4.3,5.3,6.3,7.3,12.1,13.1/rA:27OOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s3s4;s5;s1s5;s7;s7;s7;s2s8;s12;s13;s2s6s14;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24540.inp" -scrdir="/scratch/" chk=000278386-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278386 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000315 0.000089 0.013089 0.005106 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.298665e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 979.8293315678 174 408 174 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 27 27 27 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 0 200.1072999999999 AuxInfo=1/0/N:9,10,11,13,14,12,15,8,7,5,6,3,4,2,1/E:(1,2,3)(12,13)/CRV:4.3,5.3,6.3,7.3,12.1,13.1/rA:27OOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s3s4;s5;s1s5;s7;s7;s7;s2s8;s12;s13;s2s6s14;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.659442 0.000000 6.950536 3.583860 0.000000 6.296874 2.717458 2.300642 0.000000 1.593044 3.734471 7.011034 6.415210 0.000000 5.970610 2.429851 1.298399 1.291372 6.050602 0.000000 2.583382 4.859186 8.270322 7.403758 1.531689 7.224670 0.000000 1.490531 2.446017 5.923668 5.100110 1.485330 4.855934 2.576960 0.000000 2.971880 5.066991 8.631084 7.387823 2.605013 7.459351 1.546141 2.928208 0.000000 3.852463 5.158489 8.315077 7.493871 2.409727 7.320908 1.550203 3.356957 2.559018 0.000000 3.153419 6.120855 9.446134 8.762773 2.436536 8.474632 1.545138 3.734297 2.541715 2.552867 0.000000 2.531302 1.409996 4.548171 4.096997 2.513875 3.591767 3.849108 1.471417 4.363534 4.300600 4.941168 0.000000 3.259949 2.297135 4.277368 4.558036 3.169975 3.679187 4.656394 2.636630 5.465192 5.004989 5.491865 1.394523 0.000000 4.533014 2.301231 2.915962 3.686731 4.505450 2.572846 5.934102 3.737234 6.617305 6.136812 6.881269 2.277388 1.434662 0.000000 4.668981 1.397707 2.319347 2.350380 4.714804 1.437539 5.985787 3.609497 6.375450 6.170720 7.150911 2.234403 2.259565 1.391482 0.000000 2.186261 2.568974 6.150263 4.916605 2.245705 4.957202 2.769385 1.098757 2.552591 3.480216 4.109694 2.173885 3.522098 4.395820 3.927920 0.000000 3.440203 4.635751 8.143353 6.708300 3.010492 6.924139 2.218662 2.921396 1.105486 2.726993 3.513161 4.216093 5.452526 6.432278 5.985909 2.214822 0.000000 3.942945 6.148661 9.702001 8.406813 3.524154 8.523142 2.174164 4.021253 1.103975 2.918015 2.686801 5.450890 6.515526 7.690595 7.458788 3.635311 1.778058 0.000000 2.536730 5.032732 8.607602 7.361690 2.806000 7.433584 2.195094 2.872745 1.104629 3.509597 2.874538 4.330680 5.440755 6.593931 6.347651 2.512961 1.801872 1.785990 0.000000 4.164485 5.396337 8.286779 7.762121 2.593416 7.419707 2.199882 3.732982 3.521002 1.103746 2.787785 4.414288 4.815742 5.956991 6.211755 4.122055 3.770295 3.898752 4.358479 0.000000 4.078186 4.554482 7.622276 6.667720 2.710180 6.595609 2.210349 3.187648 2.814715 1.105480 3.523380 3.957269 4.787823 5.732865 5.575199 3.113930 2.534305 3.327647 3.761423 1.793690 0.000000 4.718154 6.160882 9.335993 8.403928 3.391820 8.316340 2.180676 4.335428 2.807249 1.104575 2.808122 5.366470 6.108518 7.231611 7.216105 4.309126 3.002582 2.735103 3.858200 1.791191 1.788415 0.000000 2.859186 6.265450 9.616920 8.925623 2.745013 8.640167 2.189744 3.829963 2.762321 3.513833 1.104030 5.075256 5.630188 7.034925 7.308265 4.213493 3.828906 2.948957 2.654147 3.802582 4.371676 3.816047 0.000000 4.165863 7.013959 10.383058 9.588673 3.415738 9.377730 2.187880 4.651799 2.818310 2.806858 1.104455 5.910220 6.522403 7.888011 8.094612 4.860542 3.770646 2.512500 3.306564 3.135185 3.830219 2.609873 1.794294 0.000000 3.488480 6.301450 9.400267 8.976010 2.592627 8.540073 2.190948 4.050629 3.504181 2.800234 1.103641 5.014885 5.291270 6.695586 7.163922 4.647595 4.372744 3.734196 3.848449 2.581114 3.811009 3.172937 1.789316 1.794356 0.000000 3.266409 3.340338 5.185784 5.638250 3.093043 4.713213 4.592686 3.041681 5.619451 4.986427 5.144810 2.205608 1.087055 2.269829 3.318325 4.078405 5.800616 6.602577 5.598844 4.623409 4.992932 6.070688 5.266805 6.199874 4.761541 0.000000 5.464085 3.343261 2.819345 4.226940 5.420383 2.970388 6.872948 4.775413 7.646034 7.015391 7.726833 3.335817 2.274148 1.086694 2.207939 5.475829 7.491150 8.708179 7.626123 6.717527 6.641697 8.110546 7.883082 8.744995 7.431346 2.774628 0.000000 C9H12N2O4 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 0 200.1072999999999 AuxInfo=1/0/N:9,10,11,13,14,12,15,8,7,5,6,3,4,2,1/E:(1,2,3)(12,13)/CRV:4.3,5.3,6.3,7.3,12.1,13.1/rA:27OOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s3s4;s5;s1s5;s7;s7;s7;s2s8;s12;s13;s2s6s14;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6020834 0.2448440 0.2341435 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= 6555 NPrTT= 33762 LenC2= 5813 LenP2D= 19434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.91D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 27 MxSgA2= 27. 1 Closed 1 0 1 -758.985810880134 -759.120945850574 -0.135134970440 -759.270662965596 -0.149717115022 -755.384219391741 3.886443573855 -758.803734001695 -3.419514609953 -759.372509683071 -0.568775681376 -759.412321310911 -0.039811627840 -759.417171134918 -0.004849824007 -759.418150370232 -0.000979235315 -759.418181197797 -0.000030827564 -759.418189630480 -0.000008432683 -759.418191670526 -0.000002040047 -759.418239180472 -0.000047509946 -759.418238799480 0.000000380993 -759.418239203553 -0.000000404074 -759.418239284018 -0.000000080465 -759.418239424254 -0.000000140236 -759.418239427200 -0.000000002946 -759.418239427599 -0.000000000399 -759.418239427613 -0.000000000014 -759.418239427642 -0.000000000030 -759.418239428 21 7.561108552943e+02 -3.734768160290e+03 1.239409734001e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595592. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.87D-15 1.19D-09 XBig12= 5.84D+02 2.04D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.87D-15 1.19D-09 XBig12= 3.74D+02 5.96D+00. 81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 1.69D+00 1.55D-01. 81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 1.96D-03 6.70D-03. 58 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 4.53D-07 9.08D-05. 10 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 4.74D-11 1.47D-06. 2 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 1.14D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 394 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.825 -6.723 122.108 -5.508 -5.562 86.674 384.000 -14.717 292.882 -27.243 -24.301 165.129 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1154.200S 2018-03-25T13:31:05.000+02:00 -18.87981 -18.81482 -18.80640 -18.80448 -14.22411 -14.07437 -10.03365 -10.01519 -10.00873 -9.96694 -9.96161 -9.95164 -9.90713 -9.90391 -9.89716 -1.11924 -1.07121 -1.01564 -0.96003 -0.79436 -0.78732 -0.77494 -0.70735 -0.68248 -0.64201 -0.63795 -0.61269 -0.57753 -0.53697 -0.51752 -0.50663 -0.48738 -0.48114 -0.45380 -0.44785 -0.43165 -0.41651 -0.41568 -0.41125 -0.40429 -0.38407 -0.37383 -0.37068 -0.36031 -0.34403 -0.33722 -0.33667 -0.31529 -0.30541 -0.29698 -0.28306 -0.27060 -0.26293 -0.24906 -0.24449 -0.22126 -0.14797 -0.07476 -0.06209 -0.01587 0.02419 0.05063 0.06309 0.06820 0.07954 0.08400 0.09768 0.10355 0.10891 0.11034 0.11751 0.11934 0.13497 0.14848 0.15310 0.15574 0.16207 0.17141 0.18169 0.18515 0.19624 0.20082 0.21725 0.22967 0.23329 0.24589 0.25109 0.26401 0.26828 0.27618 0.29154 0.29425 0.30466 0.30828 0.31185 0.31659 0.33966 0.34241 0.34984 0.36059 0.36393 0.37835 0.38518 0.38848 0.40171 0.42215 0.43645 0.44058 0.46801 0.47993 0.49255 0.51329 0.52814 0.53121 0.55270 0.57333 0.59761 0.62576 0.63779 0.65049 0.66770 0.69115 0.71201 0.73038 0.73377 0.73888 0.76751 0.77908 0.81074 0.83070 0.84278 0.86300 0.87437 0.89876 0.90842 0.91798 0.94495 0.95724 0.97249 1.04113 1.05418 1.06956 1.08694 1.10492 1.12442 1.13479 1.14330 1.15243 1.22694 1.26095 1.26538 1.31213 1.32424 1.35758 1.45347 1.55619 1.65399 1.71027 1.72678 22.27621 22.38524 22.48838 22.51715 22.60589 22.62007 22.63056 22.63580 22.69039 31.32452 31.46203 41.44362 41.45904 41.48094 41.54144 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 O O O O N N C C C C C C C C C H H H H H H H H H H H H -0.243013 -0.213821 -0.209902 -0.192545 -0.090405 0.053197 0.242043 -0.171852 -0.732595 -0.702879 -0.691896 0.419366 -0.336463 -0.301567 0.271287 0.258308 0.208928 0.233212 0.254525 0.238944 0.222479 0.221403 0.238143 0.206128 0.232004 0.292269 0.294701 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 C C C C C C C C C -0.243013 -0.213821 -0.209902 -0.192545 -0.090405 0.053197 0.242043 0.086456 -0.035930 -0.020053 -0.015621 0.419366 -0.044194 -0.006866 0.271287 0.00000 2.21040687e+00 -4.60768161e-01 5.98217709e-01 2.11825281e+02 -6.72344711e+00 1.22107953e+02 -5.50772902e+00 -5.56194535e+00 8.66740616e+01 -7.4658 -2.4750 0.0002 0.0003 0.0007 10.3977 18.2090 50.0846 54.4787 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0495 50.0798 54.4406 81.1566 98.6062 158.2142 180.2717 197.6837 217.5914 239.9626 247.7964 268.8900 280.9192 321.2145 343.5127 362.8966 412.6051 449.7322 470.8820 495.9261 535.3320 567.8500 624.7948 682.6434 687.7560 721.9335 739.2161 760.5767 783.8781 829.1691 847.3180 905.9249 918.6829 923.9257 927.7638 937.2935 952.5307 1016.8230 1017.1028 1023.5737 1073.1437 1131.5882 1139.8586 1169.1579 1199.2853 1216.1185 1241.4379 1249.9188 1259.4369 1338.9627 1359.9005 1373.9945 1375.6629 1392.4499 1401.3799 1452.6123 1466.1352 1469.5682 1474.6846 1486.0715 1497.1419 1500.8029 1571.9680 2983.1783 2985.2226 2992.7198 3077.6329 3083.2148 3089.6144 3093.3749 3096.9598 3099.5547 3100.3266 3243.3248 3260.8598 4.7207 4.9764 5.4094 5.3786 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