Gaussian 09 GINC-KIMIK2023 CBGUSER 000229438 EM64L-G09RevD.01 5-Jan-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 214.1172999999999 0 1 AuxInfo=1/0/N:15,12,10,13,11,16,14,9,8,6,5,4,7,1,3,2/CRV:4.3,5.3,6.3,7.3,10.2,14.1,15.1,16.1/rA:29O1O1O1NNN2NNCCC3CC3C3CC3HHHHHHHHHHHHH/rB:;;;;;s6;;s4;s9;s1s5s9;s10;s6s9;s2s4s5;s12;s3s7s8;s10;s10;s4;s12;s12;s13;s5;s15;s15;s15;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26961.inp" -scrdir="/scratch/" chk=000229438.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229438 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 15 15 15 11 14 16 9 14 19 11 14 23 7 13 16 27 16 28 29 10 11 13 12 17 18 15 20 21 22 24 25 26 1.2027 1.2048 1.2082 1.4928 1.4104 1.0201 1.414 1.4474 1.0161 1.3622 1.2996 1.4452 1.0268 1.4135 1.0075 1.016 1.5384 1.5706 1.5218 1.5343 1.1109 1.1099 1.5259 1.1084 1.1097 1.0991 1.0962 1.0964 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 9 9 14 11 11 14 7 6 6 16 16 16 28 4 4 4 10 10 11 9 9 9 12 12 17 1 1 5 10 10 10 15 15 20 6 6 9 2 2 4 12 12 12 24 24 25 3 3 7 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 14 19 19 14 23 23 13 16 27 27 28 29 29 10 11 13 11 13 13 12 17 18 17 18 18 5 9 9 15 20 21 20 21 21 9 22 22 4 5 5 24 25 26 25 26 26 7 8 8 112.1214 119.5773 122.0301 112.4188 124.8496 122.7122 120.0097 116.1172 122.0387 120.5346 121.65 115.5474 113.8009 111.389 102.4161 114.1065 111.6182 109.5041 107.5954 113.4382 108.7607 109.0138 109.6493 109.7034 106.0018 125.2662 128.567 106.1558 111.1551 110.2228 109.9202 109.6261 109.7375 106.0505 118.0717 128.0683 113.8376 128.4709 125.0254 106.4347 111.8735 111.8159 110.9479 107.5432 107.2281 107.1817 124.9359 122.5528 112.4497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 14 14 14 19 19 19 9 9 19 19 14 14 23 23 11 11 23 23 13 13 7 7 6 6 27 27 28 28 29 29 4 4 4 11 11 11 13 13 13 4 4 10 10 13 13 4 4 10 10 11 11 9 9 9 17 17 17 18 18 18 10 10 10 20 20 20 21 21 21 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 14 14 14 14 11 11 11 11 14 14 14 14 7 7 13 13 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 10 11 13 10 11 13 2 5 2 5 1 9 1 9 2 4 2 4 16 27 9 22 3 8 3 8 3 7 3 7 12 17 18 12 17 18 12 17 18 1 5 1 5 1 5 6 22 6 22 6 22 15 20 21 15 20 21 15 20 21 24 25 26 24 25 26 24 25 26 -126.0183 -6.5872 109.3648 81.2344 -159.3344 -43.3825 -176.0573 6.8793 -24.0758 158.8608 -178.7151 0.1637 2.8561 -178.2651 178.5448 -4.2626 -2.9876 174.2049 -172.4242 -5.4389 -178.831 3.0097 7.0465 -175.7548 -160.1483 17.0503 -155.9346 26.7899 -10.8419 171.8826 58.4267 -63.8712 -179.0208 -55.3769 -177.6748 67.1756 -174.4108 63.2913 -51.8583 -177.4661 3.7047 -58.1955 122.9752 61.966 -116.8633 29.3146 -152.2696 -96.3017 82.1141 142.2078 -39.3764 -179.2648 58.975 -57.5698 -57.4613 -179.2216 64.2337 58.5651 -63.1952 -179.7399 -60.4458 60.2558 179.8563 61.6615 -177.637 -58.0364 177.7528 -61.5456 58.0549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6686 LenP2D= 22116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.42D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00264 0.00311 0.00415 0.00454 0.00550 0.01108 0.01206 0.01257 0.01314 0.01337 0.01499 0.01766 0.01883 0.02519 0.03363 0.03645 0.03973 0.04441 0.04758 0.04876 0.05260 0.05461 0.05533 0.05548 0.06086 0.08160 0.08270 0.08631 0.11842 0.12090 0.12642 0.14629 0.15445 0.15886 0.15969 0.15997 0.16001 0.16020 0.16060 0.16167 0.19072 0.21615 0.21944 0.22095 0.22381 0.23769 0.24158 0.24974 0.25052 0.25434 0.25788 0.26808 0.28347 0.29267 0.29983 0.30549 0.32021 0.32511 0.32627 0.32651 0.32778 0.33859 0.34046 0.34099 0.34852 0.37037 0.38182 0.41310 0.42949 0.43286 0.43761 0.44529 0.45082 0.45762 0.47231 0.53328 0.68020 0.79756 1.00400 1.03068 RFO step: Lambda=-5.36868959D-07. 1 2 3 0.00125509 0.00000240 0.00000000 0.00000241 0.00000189 0.00000189 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.37095 2.36431 2.37059 2.78137 2.62297 1.93070 2.62724 2.72552 1.92849 2.59677 2.46656 2.69193 1.94691 2.63387 1.92396 1.92202 2.96055 2.94675 2.87998 2.91722 2.09339 2.09341 2.91723 2.09315 2.09114 2.09144 2.09051 2.09051 2.08810 1.97898 2.11353 2.11814 1.97687 2.18091 2.12422 2.09016 2.07580 2.10689 2.09991 2.17095 2.03303 2.07372 1.97492 1.78375 1.95914 1.91658 1.90576 1.92041 1.99871 1.87087 1.87794 1.92134 1.91606 1.87429 2.23588 2.20199 1.84523 1.94766 1.91438 1.90747 1.90804 1.91597 1.86863 2.06058 2.19358 2.02789 2.26073 2.18522 1.83723 1.94110 1.93952 1.93830 1.88116 1.88072 1.88039 2.16491 2.15775 1.96046 -2.08167 -0.02201 2.03481 1.45491 -2.76862 -0.71180 -3.08274 0.05631 -0.33730 2.80175 -3.09464 0.05976 -0.00483 -3.13362 3.06584 -0.07335 -0.02586 3.11812 -3.10195 0.00312 3.10620 0.01787 0.09111 -3.06250 -3.01411 0.11547 -3.01033 0.14322 0.01728 -3.11236 0.99259 -1.14416 3.12780 -0.98797 -3.12472 1.14723 -3.09501 1.05143 -0.95981 3.13132 -0.02275 -1.05110 2.07801 1.04707 -2.10700 0.40011 -2.78969 -1.80454 1.28884 2.37394 -0.81585 -3.06299 1.10307 -0.94057 -0.95387 -3.07100 1.16854 1.10584 -1.01128 -3.05493 -1.03976 1.05604 -3.13419 1.08104 -3.10634 -1.01339 3.12594 -1.06145 1.03151 0.00023 0.00018 -0.00001 0.00021 0.00002 -0.00004 0.00010 -0.00008 -0.00004 -0.00007 0.00011 -0.00003 -0.00001 0.00005 -0.00003 -0.00004 -0.00015 -0.00013 0.00011 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00008 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00009 -0.00002 0.00005 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00006 -0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00004 0.00001 -0.00003 -0.00004 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00005 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00022 0.00022 0.00010 0.00011 0.00006 0.00003 0.00003 -0.00013 -0.00001 -0.00008 0.00000 -0.00004 0.00004 0.00018 0.00008 0.00004 -0.00016 -0.00010 0.00016 0.00005 0.00001 -0.00003 0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00012 -0.00009 0.00000 -0.00001 -0.00011 0.00013 -0.00002 0.00009 0.00001 -0.00007 -0.00012 0.00015 -0.00002 -0.00011 0.00002 -0.00019 0.00041 0.00007 -0.00020 0.00002 -0.00013 0.00008 0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00004 0.00003 0.00003 -0.00035 0.00008 0.00030 -0.00010 0.00004 0.00006 -0.00006 -0.00001 0.00004 0.00000 0.00003 0.00000 0.00001 0.00005 -0.00007 -0.00139 -0.00094 -0.00124 -0.00086 -0.00041 -0.00072 -0.00005 0.00082 -0.00060 0.00027 0.00050 -0.00024 0.00064 -0.00010 0.00049 -0.00034 0.00037 -0.00046 -0.00086 0.00000 0.00032 -0.00025 -0.00140 -0.00167 -0.00226 -0.00254 -0.00127 -0.00099 -0.00076 -0.00049 -0.00019 -0.00013 -0.00008 -0.00041 -0.00035 -0.00030 -0.00046 -0.00040 -0.00035 -0.00005 0.00068 0.00003 0.00075 0.00025 0.00097 0.00056 0.00107 0.00079 0.00130 0.00037 0.00087 -0.00013 -0.00008 -0.00010 -0.00026 -0.00022 -0.00024 -0.00026 -0.00022 -0.00024 -0.00034 -0.00039 -0.00036 -0.00036 -0.00041 -0.00039 -0.00033 -0.00038 -0.00036 0.00017 0.00014 -0.00003 0.00052 -0.00002 -0.00008 0.00012 -0.00026 -0.00004 -0.00007 0.00016 -0.00008 -0.00003 -0.00005 -0.00008 -0.00009 -0.00051 -0.00047 0.00044 -0.00002 -0.00001 0.00004 0.00001 0.00002 -0.00003 -0.00018 -0.00005 -0.00004 -0.00005 -0.00002 -0.00008 0.00005 -0.00007 -0.00006 0.00011 0.00039 -0.00007 0.00024 -0.00011 0.00007 0.00012 0.00008 0.00000 -0.00019 0.00001 0.00049 0.00002 -0.00034 -0.00014 0.00037 -0.00002 0.00011 -0.00024 -0.00007 -0.00022 -0.00003 0.00025 0.00000 -0.00018 0.00006 0.00007 0.00008 -0.00002 0.00005 0.00010 -0.00012 -0.00006 0.00003 0.00003 0.00007 -0.00002 -0.00005 0.00002 0.00001 -0.00003 0.00011 -0.00014 0.00003 -0.00027 0.00020 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0.00013 -0.00021 -0.00010 -0.00025 -0.00002 0.00027 0.00000 -0.00018 0.00004 0.00003 0.00011 0.00001 -0.00030 0.00018 0.00018 -0.00016 0.00007 0.00009 0.00001 -0.00003 -0.00001 0.00001 0.00004 -0.00002 0.00012 -0.00009 -0.00003 -0.00165 -0.00074 -0.00155 -0.00101 -0.00009 -0.00090 -0.00015 0.00071 -0.00086 0.00000 0.00046 -0.00008 0.00022 -0.00033 0.00045 -0.00036 0.00070 -0.00011 -0.00113 0.00171 0.00126 -0.00002 -0.00056 -0.00075 -0.00340 -0.00358 -0.00315 -0.00297 0.00018 0.00036 0.00174 0.00148 0.00144 0.00144 0.00118 0.00114 0.00149 0.00123 0.00119 -0.00006 0.00047 0.00014 0.00067 0.00048 0.00101 0.00164 0.00280 0.00184 0.00300 0.00101 0.00217 -0.00012 -0.00003 0.00004 0.00020 0.00029 0.00036 0.00003 0.00012 0.00019 -0.00093 -0.00093 -0.00099 -0.00114 -0.00114 -0.00120 -0.00105 -0.00105 -0.00111 2.37134 2.36468 2.37066 2.78200 2.62301 1.93065 2.62738 2.72513 1.92844 2.59661 2.46671 2.69182 1.94691 2.63401 1.92395 1.92197 2.95988 2.94619 2.88058 2.91725 2.09338 2.09341 2.91727 2.09316 2.09110 2.09124 2.09046 2.09047 2.08803 1.97884 2.11336 2.11819 1.97679 2.18074 2.12445 2.09053 2.07582 2.10714 2.09974 2.17091 2.03331 2.07379 1.97481 1.78359 1.95896 1.91748 1.90585 1.91987 1.99859 1.87111 1.87801 1.92146 1.91585 1.87419 2.23564 2.20197 1.84550 1.94766 1.91420 1.90751 1.90807 1.91608 1.86864 2.06028 2.19376 2.02807 2.26057 2.18529 1.83732 1.94112 1.93948 1.93829 1.88117 1.88076 1.88037 2.16503 2.15766 1.96042 -2.08332 -0.02275 2.03326 1.45391 -2.76871 -0.71270 -3.08289 0.05702 -0.33816 2.80175 -3.09418 0.05967 -0.00461 -3.13394 3.06629 -0.07372 -0.02517 3.11801 -3.10308 0.00482 3.10746 0.01785 0.09055 -3.06325 -3.01751 0.11188 -3.01348 0.14025 0.01746 -3.11199 0.99433 -1.14268 3.12923 -0.98652 -3.12353 1.14838 -3.09352 1.05266 -0.95861 3.13127 -0.02228 -1.05095 2.07869 1.04756 -2.10599 0.40174 -2.78690 -1.80271 1.29184 2.37495 -0.81369 -3.06311 1.10304 -0.94054 -0.95367 -3.07071 1.16890 1.10588 -1.01116 -3.05474 -1.04069 1.05511 -3.13518 1.07990 -3.10749 -1.01459 3.12488 -1.06250 1.03040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000044 0.005601 0.001255 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.406244e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 15 15 15 11 14 16 9 14 19 11 14 23 7 13 16 27 16 28 29 10 11 13 12 17 18 15 20 21 22 24 25 26 1.2547 1.2511 1.2545 1.4718 1.388 1.0217 1.3903 1.4423 1.0205 1.3741 1.3052 1.4245 1.0303 1.3938 1.0181 1.0171 1.5667 1.5594 1.524 1.5437 1.1078 1.1078 1.5437 1.1076 1.1066 1.1067 1.1063 1.1063 1.105 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 9 9 14 11 11 14 7 6 6 16 16 16 28 4 4 4 10 10 11 9 9 9 12 12 17 1 1 5 10 10 10 15 15 20 6 6 9 2 2 4 12 12 12 24 24 25 3 3 7 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 14 19 19 14 23 23 13 16 27 27 28 29 29 10 11 13 11 13 13 12 17 18 17 18 18 5 9 9 15 20 21 20 21 21 9 22 22 4 5 5 24 25 26 25 26 26 7 8 8 113.3871 121.0966 121.3603 113.2663 124.957 121.7087 119.7574 118.9345 120.716 120.3162 124.3865 116.484 118.8156 113.1543 102.2015 112.2503 109.8118 109.1923 110.0314 114.5176 107.1931 107.5983 110.0846 109.782 107.3887 128.1067 126.1649 105.724 111.5927 109.686 109.29 109.3228 109.777 107.0646 118.0627 125.6829 116.1895 129.5301 125.204 105.2657 111.217 111.1261 111.0563 107.7823 107.7572 107.7385 124.0405 123.6299 112.3259 -DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 14 14 14 19 19 19 9 9 19 19 14 14 23 23 11 11 23 23 13 13 7 7 6 6 27 27 28 28 29 29 4 4 4 11 11 11 13 13 13 4 4 10 10 13 13 4 4 10 10 11 11 9 9 9 17 17 17 18 18 18 10 10 10 20 20 20 21 21 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 9 9 9 9 9 9 14 14 14 14 11 11 11 11 14 14 14 14 7 7 13 13 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 10 11 13 10 11 13 2 5 2 5 1 9 1 9 2 4 2 4 16 27 9 22 3 8 3 8 3 7 3 7 12 17 18 12 17 18 12 17 18 1 5 1 5 1 5 6 22 6 22 6 22 15 20 21 15 20 21 15 20 21 24 25 26 24 25 26 24 25 -119.2708 -1.2612 116.5858 83.3604 -158.6301 -40.7831 -176.6282 3.2264 -19.3261 160.5285 -177.3099 3.4239 -0.2769 -179.5431 175.6599 -4.2029 -1.4818 178.6554 -177.7288 0.1785 177.9724 1.024 5.2201 -175.4683 -172.6958 6.6157 -172.4791 8.206 0.99 -178.3248 56.8714 -65.5554 179.2095 -56.6064 -179.0332 65.7317 -177.331 60.2423 -54.9929 179.4116 -1.3035 -60.2234 119.0615 59.993 -120.7222 22.9243 -159.8376 -103.3927 73.8453 136.017 -46.745 -175.4961 63.2015 -53.8908 -54.6527 -175.9551 66.9526 63.3601 -57.9423 -175.0346 -59.574 60.5065 -179.5759 61.9391 -177.9804 -58.0628 179.1031 -60.8164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1172999999999 AuxInfo=1/0/N:15,12,10,13,11,16,14,9,8,6,5,4,7,1,3,2/CRV:4.3,5.3,6.3,7.3,10.2,14.1,15.1,16.1/rA:29O1O1O1NNN2NNCCC3CC3C3CC3HHHHHHHHHHHHH/rB:;;;;;s6;;s4;s9;s1s5s9;s10;s6s9;s2s4s5;s12;s3s7s8;s10;s10;s4;s12;s12;s13;s5;s15;s15;s15;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.624406 0.000000 7.073644 6.381832 0.000000 3.567363 2.356903 4.828155 0.000000 2.325878 2.355486 6.659411 2.288971 0.000000 4.329871 4.740335 2.749894 2.823378 4.236914 0.000000 5.240241 5.890826 2.355421 4.154349 5.374760 1.362155 0.000000 7.574748 7.779548 2.301158 6.277348 7.613637 3.615163 2.376271 0.000000 2.503725 3.579761 4.958938 1.492823 2.387856 2.422060 3.692632 6.027129 0.000000 3.138179 4.655310 5.514929 2.504097 3.522714 3.284797 4.476767 6.714296 1.538449 0.000000 1.202745 3.526011 6.280378 2.388191 1.413964 3.615548 4.711576 7.063290 1.570579 2.571758 0.000000 3.559456 4.643501 6.798648 3.019551 3.638473 4.676018 5.940076 8.173176 2.568752 1.534255 3.035829 0.000000 3.072004 4.519737 4.038319 2.529866 3.406652 1.299627 2.305495 4.680982 1.521821 2.499225 2.495536 3.888097 0.000000 3.529835 1.204797 5.877993 1.410393 1.447426 3.863648 5.084680 7.169894 2.409033 3.555647 2.378104 3.707919 3.440784 0.000000 4.769611 6.078314 7.602584 4.419514 5.147190 5.729050 6.896295 9.006920 3.912502 2.524306 4.453589 1.525906 5.020699 5.203041 0.000000 6.602082 6.551608 1.208159 4.946680 6.471319 2.382696 1.445199 1.413479 4.794980 5.470510 5.960433 6.880380 3.585995 5.923933 7.746456 0.000000 4.177314 5.055645 4.878440 2.775827 4.349661 3.116619 4.245441 6.281695 2.168028 1.110930 3.525648 2.175865 2.754325 4.065032 2.749977 5.001765 0.000000 3.004486 5.569231 5.926683 3.453318 4.088200 3.614491 4.591887 6.810332 2.170547 1.109888 2.861502 2.175781 2.664338 4.409379 2.759229 5.703326 1.773646 0.000000 4.488785 2.728213 4.065341 1.020091 3.238639 2.598392 3.862537 5.756968 2.184586 2.998679 3.336742 3.639923 2.789037 2.134455 4.873279 4.380427 2.886500 3.967939 0.000000 2.959996 4.629943 7.523536 3.375927 3.234135 5.165267 6.408133 8.730833 2.821051 2.181331 2.665408 1.108412 4.182792 3.688647 2.166366 7.485031 3.098559 2.538672 4.199004 0.000000 4.133336 3.977351 6.722092 2.661348 3.539449 4.820264 6.155919 8.317582 2.805966 2.178457 3.352991 1.109744 4.230307 3.248620 2.168792 6.957653 2.541571 3.096628 3.182445 1.772086 0.000000 2.746241 5.279287 4.774280 3.453532 3.759838 2.158353 2.677631 4.955341 2.208133 2.976962 2.623467 4.334160 1.099076 4.159845 5.378128 4.098652 3.412854 2.735335 3.849932 4.440328 4.877650 0.000000 2.693468 2.691663 7.578718 3.255887 1.016075 5.172608 6.239863 8.438011 3.376139 4.432066 2.161858 4.367868 4.321962 2.171873 5.827727 7.352837 5.314604 4.917548 4.173284 3.770862 4.256757 4.541265 0.000000 4.720001 6.823634 7.950047 5.049248 5.576850 5.972166 7.022652 9.129451 4.242401 2.799360 4.662960 2.185482 5.154272 5.845133 1.096180 7.961056 3.117001 2.578253 5.553516 2.537105 3.095357 5.300676 6.228070 0.000000 5.530770 6.400091 7.198937 4.603656 5.759343 5.678056 6.794950 8.737196 4.232938 2.797073 5.087018 2.184902 5.193739 5.578880 1.096356 7.469601 2.565185 3.128171 4.833029 3.092797 2.537979 5.672266 6.533492 1.768648 0.000000 5.370760 6.395943 8.553323 5.062318 5.580765 6.693845 7.907281 10.035732 4.733363 3.483963 5.076002 2.174493 5.968498 5.649226 1.096910 8.747565 3.761343 3.769489 5.554123 2.500565 2.503059 6.332282 6.133020 1.765524 1.765138 0.000000 5.188557 6.541032 3.237264 4.807005 5.704664 2.096133 1.026809 2.561809 4.084340 4.819113 4.888924 6.321155 2.571271 5.656442 7.234419 2.156570 4.716689 4.706310 4.677655 6.685523 6.684631 2.499300 6.506710 7.213591 7.213995 8.268864 0.000000 7.491843 8.000316 3.176067 6.599008 7.660152 3.917406 2.587401 1.007534 6.243927 7.043187 7.093403 8.522872 4.812085 7.367715 9.424138 2.123114 6.750767 7.052354 6.198621 8.972009 8.728383 4.900477 8.412894 9.483655 9.255350 10.456822 2.441923 0.000000 8.510496 8.347286 2.510434 6.950860 8.401425 4.424219 3.290201 1.016004 6.845274 7.511002 7.935626 8.932838 5.572760 7.838722 9.737801 2.066119 6.994042 7.673458 6.326305 9.545378 9.001085 5.926218 9.227000 9.912769 9.392181 10.751705 3.572061 1.695170 0.000000 0.7107156 0.2719855 0.2452680 -14.04815 -14.03140 -14.02954 -10.04699 -10.04157 -10.03074 -9.97958 -9.95646 -9.91089 -9.89524 -9.88177 -1.01387 -1.00627 -0.99643 -0.95292 -0.90105 -0.85031 -0.83086 -0.78345 -0.73572 -0.68749 -0.61898 -0.61016 -0.58723 -0.57125 -0.55842 -0.52872 -0.52400 -0.51359 -0.47279 -0.46380 -0.45179 -0.44029 -0.42249 -0.41437 -0.41257 -0.38770 -0.38713 -0.37590 -0.37430 -0.36748 -0.35619 -0.35118 -0.33888 -0.31461 -0.30099 -0.28940 -0.26108 -0.25593 -0.25324 -0.24930 -0.23650 -0.23028 -0.22696 -0.21894 -0.07378 -0.04882 -0.00488 0.00773 0.02287 0.04673 0.06383 0.08058 0.08615 0.09113 0.09709 0.09836 0.11125 0.12472 0.13131 0.13981 0.14478 0.14840 0.15370 0.17362 0.18129 0.18903 0.19131 0.20231 0.21031 0.21628 0.22746 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0.07213 0.12807 1.17425 0.81426 0.72324 0.61173 0.85087 0.90333 0.91678 0.06326 0.12670 0.15696 1.17431 0.81409 0.75910 0.49414 0.88191 0.85210 0.87422 0.05581 0.24226 0.19564 1.17446 0.81440 0.79198 0.12902 0.79648 0.87912 0.83647 0.15312 0.07353 0.19866 1.17422 0.81434 0.72496 0.68496 0.91466 0.89419 0.91293 0.20803 0.17631 0.20875 1.17449 0.81451 0.79969 0.11018 0.85468 0.79247 0.85074 0.09812 0.13292 0.09219 0.50936 0.25913 0.50965 0.27408 0.48165 0.17438 0.51480 0.27178 0.51072 0.26281 0.51063 0.23525 0.48439 0.17135 0.51466 0.26959 0.51429 0.26977 0.51412 0.26106 0.49316 0.21875 0.50139 0.20088 0.49111 0.17284 4.0349 -3.4007 -1.8668 5.5974 -65.6970 -105.7110 -105.0839 0.1517 -6.2456 -5.6045 26.4670 -13.5470 -12.9200 0.1517 -6.2456 -5.6045 209.8696 -11.3667 -45.9111 34.5649 -0.6111 -7.3404 -4.0423 37.7371 -12.9465 17.9881 -2676.6382 -1324.2386 -1267.7255 -47.2663 -290.2927 30.4610 134.3244 -530.5206 32.2255 -880.2068 -795.1205 -372.7110 45.2693 -170.3924 -71.5589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1172999999999 AuxInfo=1/0/N:15,12,10,13,11,16,14,9,8,6,5,4,7,1,3,2/CRV:4.3,5.3,6.3,7.3,10.2,14.1,15.1,16.1/rA:29O1O1O1NNN2NNCCC3CC3C3CC3HHHHHHHHHHHHH/rB:;;;;;s6;;s4;s9;s1s5s9;s10;s6s9;s2s4s5;s12;s3s7s8;s10;s10;s4;s12;s12;s13;s5;s15;s15;s15;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.717916 0.000000 7.108087 6.217828 0.000000 3.581345 2.388006 4.770353 0.000000 2.379062 2.392926 6.583349 2.249658 0.000000 4.337990 4.727763 2.798172 2.749030 4.219764 0.000000 5.272463 5.942906 2.367181 4.108857 5.425417 1.374149 0.000000 7.539939 7.800587 2.335163 6.227972 7.617493 3.613598 2.341006 0.000000 2.512922 3.608872 5.033741 1.471839 2.353609 2.428560 3.708267 6.024042 0.000000 3.119072 4.677331 5.774147 2.536552 3.459230 3.368095 4.529695 6.781264 1.566657 0.000000 1.254653 3.555164 6.281576 2.359670 1.390273 3.611347 4.747007 7.046142 1.559353 2.557734 0.000000 3.600617 4.645353 7.021560 3.080310 3.572372 4.745960 5.992671 8.238077 2.616240 1.543724 3.056348 0.000000 3.096427 4.579498 4.100439 2.487502 3.441127 1.305246 2.317841 4.658100 1.524019 2.519296 2.526317 3.926549 0.000000 3.580469 1.251141 5.763983 1.388014 1.442285 3.827870 5.110023 7.168262 2.390552 3.529285 2.365830 3.674971 3.461277 0.000000 4.847100 6.073661 7.901736 4.481250 5.104704 5.820545 6.954446 9.092389 3.974902 2.553462 4.508008 1.543729 5.070264 5.174844 0.000000 6.612081 6.532348 1.254463 4.909576 6.465935 2.410729 1.424509 1.393785 4.834608 5.615895 5.968258 7.011668 3.607185 5.902783 7.913440 0.000000 4.141647 5.082953 5.196770 2.807312 4.289110 3.183499 4.256827 6.342141 2.169696 1.107772 3.499419 2.187410 2.723254 4.041269 2.761545 5.156370 0.000000 2.914052 5.571326 6.248482 3.457756 3.994291 3.722681 4.670892 6.900922 2.175094 1.107782 2.810559 2.183532 2.686130 4.361965 2.826496 5.885607 1.785448 0.000000 4.504231 2.735024 3.987101 1.021682 3.205240 2.511147 3.795046 5.705141 2.182536 3.064303 3.316092 3.718763 2.743184 2.108657 4.949804 4.332959 2.962711 4.015279 0.000000 3.033652 4.679678 7.722759 3.466288 3.211934 5.249913 6.488208 8.801793 2.892805 2.182195 2.726274 1.107646 4.252100 3.705472 2.177512 7.615916 3.100360 2.504485 4.297392 0.000000 4.152828 3.935332 6.867879 2.703153 3.432902 4.838542 6.165415 8.347321 2.813976 2.176295 3.331801 1.106584 4.229228 3.173643 2.182579 7.038490 2.562270 3.092642 3.244915 1.780667 0.000000 2.856640 5.437175 4.804633 3.462046 3.916324 2.147972 2.649265 4.861998 2.244179 2.957366 2.761120 4.371827 1.106744 4.273889 5.407080 4.065741 3.304882 2.688531 3.832615 4.533270 4.889921 0.000000 2.753408 2.704443 7.467502 3.219645 1.020513 5.152261 6.295951 8.436541 3.348391 4.373323 2.144792 4.302786 4.362087 2.160756 5.788280 7.332954 5.259454 4.823224 4.135996 3.744400 4.151079 4.719442 0.000000 4.803154 6.844470 8.284089 5.110431 5.558044 6.079654 7.092530 9.220261 4.310302 2.817024 4.734846 2.200675 5.212462 5.837078 1.106251 8.144109 3.100641 2.639343 5.627851 2.545733 3.109791 5.327726 6.216533 0.000000 5.586556 6.357995 7.505974 4.631818 5.691786 5.741770 6.814041 8.803520 4.267285 2.823042 5.114743 2.199527 5.207617 5.516625 1.106253 7.621597 2.575264 3.216631 4.877106 3.105559 2.543451 5.649780 6.471383 1.787479 0.000000 5.466650 6.384984 8.833924 5.137627 5.541037 6.783940 7.970342 10.123840 4.802794 3.518263 5.139445 2.197678 6.027127 5.623940 1.104973 8.910608 3.788162 3.830276 5.641136 2.517720 2.530769 6.385304 6.092491 1.786161 1.785949 0.000000 5.204257 6.612691 3.272764 4.751274 5.766970 2.096660 1.030260 2.509179 4.076198 4.824032 4.920705 6.339098 2.560204 5.690647 7.255135 2.138290 4.665379 4.729928 4.603858 6.735815 6.665571 2.435960 6.583623 7.242371 7.194066 8.299198 0.000000 7.435371 8.221373 3.260591 6.617406 7.776061 3.925019 2.559377 1.018114 6.226057 6.994953 7.101739 8.498002 4.759985 7.508142 9.360590 2.140573 6.663245 6.968183 6.228899 8.972675 8.714873 4.733927 8.549635 9.384432 9.155376 10.413131 2.306460 0.000000 8.499315 8.408475 2.545702 6.945794 8.437953 4.447085 3.266222 1.017092 6.875235 7.611970 7.945784 9.033467 5.573396 7.877305 9.854146 2.059483 7.094749 7.792329 6.322560 9.649737 9.073695 5.848048 9.255985 10.027997 9.490507 10.872537 3.521727 1.751928 0.000000 0.7129810 0.2674053 0.2428453 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6673 LenP2D= 22049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.52D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -810.646730156744 -810.337122960490 0.309607196253 -810.956852734208 -0.619729773718 -811.070113425802 -0.113260691594 -811.087986517319 -0.017873091517 -811.092741111888 -0.004754594569 -811.093510431753 -0.000769319865 -811.093557408723 -0.000046976970 -811.093562288814 -0.000004880091 -811.093483220429 0.000079068384 -811.093482736712 0.000000483717 -811.093483481683 -0.000000744971 -811.093483504696 -0.000000023013 -811.093483525103 -0.000000020407 -811.093483525786 -0.000000000683 -811.093483525958 -0.000000000172 -811.093483525963 -0.000000000005 -811.093483526 17 8.080097419668e+02 -4.111968444932e+03 1.385143164086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58746516e+00 -1.33794656e+00 -7.34438394e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000170093 -0.055988115 -0.053400872 -0.010253076 0.069067262 0.010885609 -0.029725961 0.025921385 0.051876101 0.003132559 -0.006946333 -0.020965893 0.008055659 -0.013128838 0.020042646 -0.005281024 0.002777632 -0.003896715 0.013771497 0.001639644 0.015670142 -0.007640741 0.005475754 -0.001156331 -0.001113306 0.011449228 -0.000071785 -0.003337478 -0.007716186 0.002234852 -0.003157426 0.062437629 0.049176002 -0.002684055 0.005575326 -0.001076101 -0.008198223 0.004565798 -0.000098752 0.007738445 -0.065600212 -0.004898620 -0.005771340 -0.001558166 0.000869355 0.033371218 -0.028787382 -0.051762727 0.001020918 0.002014904 -0.002106939 -0.000386896 0.001227725 -0.000951596 0.000552436 0.002649559 0.000663380 0.000536532 -0.001187597 -0.000233506 0.002071111 -0.001587050 -0.000600742 0.006230439 -0.003416858 -0.001985429 -0.000621569 0.002106632 -0.002724991 0.001792178 -0.005484642 -0.003294233 0.002631681 0.000022887 0.006006527 -0.005692757 0.000703082 0.000098913 0.001634885 -0.000942021 -0.001950563 0.002494433 -0.003883441 -0.013180236 -0.001340233 -0.001407605 0.006832503 0.069067262 0.019510689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -811.108599262103 -811.108739035852 -0.000139773749 -811.108733670191 0.000005365662 -811.108740242845 -0.000006572654 -811.108664844906 0.000075397939 -811.108664974376 -0.000000129470 -811.108665069658 -0.000000095281 -811.108665095776 -0.000000026119 -811.108665125870 -0.000000030094 -811.108665126270 -0.000000000400 -811.108665126337 -0.000000000066 -811.108665126362 -0.000000000026 -811.108665126334 0.000000000028 -811.108665126 13 8.074978570129e+02 -4.101121921345e+03 1.380007065721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13253 0.85915 0.97681 0.85100 1.06984 1.16523 1.13941 0.38264 0.34427 0.29724 1.13253 0.85918 0.97778 0.84119 1.07872 1.02942 1.27150 0.38315 0.22406 0.42473 1.13253 0.85918 0.97803 0.83995 1.26851 1.04793 1.06341 0.42625 0.32767 0.30142 1.15911 0.83116 0.81695 0.76221 1.15037 0.94659 1.02771 0.40841 0.09028 0.23419 1.15918 0.83107 0.83186 0.71434 1.12393 0.99435 1.00028 0.42926 0.10529 0.21644 1.15986 0.83019 0.90189 0.73161 0.84908 1.00074 1.03063 -0.03877 0.24974 0.20390 1.15916 0.83119 0.83154 0.70781 0.91694 1.10863 1.07325 0.14638 0.34569 0.28541 1.15908 0.83139 0.82088 0.72159 0.95873 1.14856 1.04483 0.20244 0.45882 0.29799 1.17436 0.81387 0.73459 0.55111 0.89702 0.82395 0.85124 0.01672 -0.09305 -0.01277 1.17434 0.81413 0.72818 0.63890 0.86661 0.86647 0.91393 0.06336 0.10957 0.21873 1.17454 0.81403 0.78832 0.26579 0.75211 0.83321 0.89715 0.16244 0.07064 0.12046 1.17427 0.81427 0.72315 0.61876 0.84492 0.90102 0.91729 0.06471 0.13089 0.15666 1.17433 0.81411 0.76007 0.49566 0.87920 0.85919 0.85891 0.05780 0.23655 0.18841 1.17449 0.81441 0.79256 0.13545 0.79522 0.87265 0.82581 0.16124 0.06619 0.20373 1.17425 0.81436 0.72378 0.69509 0.90869 0.88767 0.90590 0.20660 0.17673 0.20703 1.17452 0.81457 0.79964 0.09941 0.84588 0.80779 0.83135 0.10382 0.11464 0.09914 0.51106 0.26447 0.50984 0.27079 0.47821 0.16577 0.51428 0.26894 0.51221 0.26513 0.50753 0.24485 0.48183 0.16775 0.51064 0.27660 0.51048 0.27660 0.51059 0.26601 0.49425 0.22768 0.49323 0.20082 0.48617 0.16411 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N N N N C C C C C C C C H H H H H H H H H H H H H -0.218128 -0.222252 -0.244900 -0.426978 -0.406014 0.081146 -0.405994 -0.644320 0.242944 -0.394220 0.121314 -0.345944 -0.324222 0.158239 -0.700105 0.309240 0.224474 0.219361 0.356026 0.216775 0.222660 0.247629 0.350428 0.212763 0.212920 0.223404 0.278070 0.305955 0.349727 0.00000 1.55576353e+00 -2.01829860e+00 -5.74666990e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9544 -5.1300 -1.4607 6.6398 -64.6368 -105.8087 -105.8664 -6.7016 -5.1536 -9.4586 27.4672 -13.7048 -13.7624 -6.7016 -5.1536 -9.4586 214.0699 -27.0865 -37.2559 39.1454 -41.0982 -2.4533 -3.0181 29.1673 -17.2787 7.1812 -2698.8525 -1351.1087 -1224.2360 -247.5838 -246.8926 -11.4804 88.8276 -526.6759 -19.1817 -872.5091 -798.2290 -375.2149 -17.5131 -167.9138 -105.6665 0 -811.1086651 3.347E-9 9.638E-5 20.4211864,-10.1891481,-10.2320383,-4.9824769,-3.8315875,-7.0322287 C01 [X(C8H13N5O3)] 1.5557635 -2.0182986 -0.574667 @ -0.000002728 -0.000131536 -0.000191329 -0.000060755 0.000169053 0.000058677 0.000020133 -0.000024233 0.000016151 -0.000027973 0.000217517 0.000166551 -0.000077714 0.000170387 0.000026462 0.000133992 0.000031450 0.000061556 -0.000067656 -0.000016620 0.000026324 0.000086763 0.000041618 -0.000005681 -0.000281896 -0.000288415 -0.000205104 0.000172203 0.000157488 0.000017207 0.000121354 0.000079070 0.000338730 -0.000014236 0.000014886 0.000013987 0.000069615 -0.000178815 -0.000094476 0.000093357 -0.000212702 -0.000183846 -0.000015308 -0.000033492 0.000007202 -0.000103552 0.000041858 -0.000053398 -0.000016332 -0.000030000 -0.000004071 -0.000011006 -0.000007970 -0.000000914 -0.000022767 -0.000030789 -0.000026953 0.000015463 -0.000005641 -0.000008171 -0.000007821 -0.000008719 -0.000017170 -0.000039189 0.000070857 0.000027655 0.000025238 -0.000028898 0.000020704 -0.000012190 0.000026864 0.000010343 -0.000008638 -0.000001333 -0.000032482 0.000031426 -0.000005632 0.000007147 0.000034412 0.000024266 0.000008717 -0.000016990 -0.000000542 0.000031792 -0.000017208 -0.000039979 -0.000015612 214.1172999999999 AuxInfo=1/0/N:15,12,10,13,11,16,14,9,8,6,5,4,7,1,3,2/CRV:4.3,5.3,6.3,7.3,10.2,14.1,15.1,16.1/rA:29O1O1O1NNN2NNCCC3CC3C3CC3HHHHHHHHHHHHH/rB:;;;;;s6;;s4;s9;s1s5s9;s10;s6s9;s2s4s5;s12;s3s7s8;s10;s10;s4;s12;s12;s13;s5;s15;s15;s15;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000229438 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H13N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1172999999999 0 1 AuxInfo=1/0/N:15,12,10,13,11,16,14,9,8,6,5,4,7,1,3,2/CRV:4.3,5.3,6.3,7.3,10.2,14.1,15.1,16.1/rA:29O1O1O1NNN2NNCCC3CC3C3CC3HHHHHHHHHHHHH/rB:;;;;;s6;;s4;s9;s1s5s9;s10;s6s9;s2s4s5;s12;s3s7s8;s10;s10;s4;s12;s12;s13;s5;s15;s15;s15;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27623.inp" -scrdir="/scratch/" chk=000229438-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 000229438 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000379 0.000105 0.028218 0.010311 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.452755e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1102.5083009425 186 436 186 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1172999999999 AuxInfo=1/0/N:15,12,10,13,11,16,14,9,8,6,5,4,7,1,3,2/CRV:4.3,5.3,6.3,7.3,10.2,14.1,15.1,16.1/rA:29O1O1O1NNN2NNCCC3CC3C3CC3HHHHHHHHHHHHH/rB:;;;;;s6;;s4;s9;s1s5s9;s10;s6s9;s2s4s5;s12;s3s7s8;s10;s10;s4;s12;s12;s13;s5;s15;s15;s15;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.717916 0.000000 7.108088 6.217828 0.000000 3.581346 2.388006 4.770353 0.000000 2.379062 2.392926 6.583350 2.249658 0.000000 4.337990 4.727763 2.798173 2.749030 4.219764 0.000000 5.272464 5.942906 2.367181 4.108857 5.425418 1.374150 0.000000 7.539939 7.800587 2.335164 6.227972 7.617493 3.613599 2.341006 0.000000 2.512922 3.608872 5.033741 1.471839 2.353609 2.428560 3.708267 6.024042 0.000000 3.119072 4.677331 5.774148 2.536552 3.459230 3.368095 4.529695 6.781264 1.566657 0.000000 1.254653 3.555164 6.281577 2.359670 1.390273 3.611347 4.747007 7.046142 1.559353 2.557733 0.000000 3.600617 4.645354 7.021560 3.080310 3.572372 4.745959 5.992671 8.238077 2.616241 1.543724 3.056348 0.000000 3.096427 4.579498 4.100440 2.487503 3.441126 1.305246 2.317842 4.658100 1.524019 2.519296 2.526316 3.926549 0.000000 3.580469 1.251141 5.763984 1.388015 1.442285 3.827871 5.110024 7.168263 2.390552 3.529285 2.365831 3.674971 3.461278 0.000000 4.847100 6.073661 7.901736 4.481250 5.104704 5.820544 6.954446 9.092389 3.974902 2.553462 4.508008 1.543729 5.070264 5.174844 0.000000 6.612081 6.532348 1.254463 4.909575 6.465935 2.410729 1.424509 1.393786 4.834608 5.615895 5.968258 7.011668 3.607185 5.902784 7.913440 0.000000 4.141647 5.082953 5.196771 2.807312 4.289109 3.183498 4.256827 6.342141 2.169696 1.107772 3.499418 2.187410 2.723254 4.041269 2.761544 5.156370 0.000000 2.914051 5.571326 6.248482 3.457756 3.994291 3.722680 4.670892 6.900922 2.175094 1.107782 2.810558 2.183532 2.686129 4.361965 2.826496 5.885606 1.785448 0.000000 4.504231 2.735025 3.987101 1.021681 3.205240 2.511147 3.795047 5.705142 2.182535 3.064303 3.316092 3.718762 2.743184 2.108658 4.949803 4.332959 2.962711 4.015278 0.000000 3.033651 4.679678 7.722760 3.466289 3.211934 5.249913 6.488208 8.801794 2.892806 2.182195 2.726274 1.107646 4.252100 3.705472 2.177512 7.615916 3.100359 2.504486 4.297392 0.000000 4.152827 3.935332 6.867879 2.703154 3.432902 4.838542 6.165415 8.347321 2.813977 2.176295 3.331801 1.106584 4.229228 3.173644 2.182578 7.038490 2.562270 3.092642 3.244915 1.780666 0.000000 2.856640 5.437175 4.804633 3.462047 3.916324 2.147972 2.649265 4.861998 2.244179 2.957366 2.761120 4.371827 1.106744 4.273890 5.407079 4.065741 3.304882 2.688530 3.832614 4.533270 4.889921 0.000000 2.753408 2.704443 7.467502 3.219645 1.020513 5.152261 6.295951 8.436541 3.348390 4.373322 2.144792 4.302786 4.362087 2.160756 5.788280 7.332954 5.259453 4.823224 4.135995 3.744400 4.151078 4.719442 0.000000 4.803153 6.844470 8.284089 5.110431 5.558044 6.079653 7.092530 9.220261 4.310302 2.817024 4.734846 2.200675 5.212462 5.837078 1.106251 8.144108 3.100641 2.639343 5.627850 2.545733 3.109791 5.327726 6.216533 0.000000 5.586556 6.357995 7.505974 4.631818 5.691785 5.741770 6.814041 8.803520 4.267286 2.823042 5.114742 2.199527 5.207617 5.516625 1.106252 7.621597 2.575264 3.216631 4.877106 3.105559 2.543451 5.649780 6.471382 1.787479 0.000000 5.466649 6.384985 8.833924 5.137628 5.541037 6.783939 7.970342 10.123840 4.802794 3.518263 5.139445 2.197678 6.027127 5.623940 1.104974 8.910608 3.788162 3.830277 5.641135 2.517719 2.530769 6.385304 6.092490 1.786161 1.785949 0.000000 5.204257 6.612691 3.272765 4.751274 5.766970 2.096661 1.030260 2.509179 4.076198 4.824032 4.920705 6.339098 2.560204 5.690648 7.255135 2.138290 4.665380 4.729928 4.603859 6.735816 6.665571 2.435960 6.583623 7.242371 7.194066 8.299198 0.000000 7.435371 8.221374 3.260591 6.617407 7.776061 3.925020 2.559377 1.018114 6.226057 6.994954 7.101739 8.498003 4.759986 7.508143 9.360590 2.140573 6.663246 6.968183 6.228899 8.972676 8.714873 4.733928 8.549635 9.384433 9.155376 10.413132 2.306461 0.000000 8.499315 8.408475 2.545702 6.945794 8.437953 4.447085 3.266222 1.017091 6.875235 7.611970 7.945784 9.033467 5.573396 7.877305 9.854145 2.059484 7.094750 7.792329 6.322560 9.649737 9.073696 5.848048 9.255984 10.027997 9.490507 10.872537 3.521727 1.751927 0.000000 C8H13N5O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1172999999999 AuxInfo=1/0/N:15,12,10,13,11,16,14,9,8,6,5,4,7,1,3,2/CRV:4.3,5.3,6.3,7.3,10.2,14.1,15.1,16.1/rA:29O1O1O1NNN2NNCCC3CC3C3CC3HHHHHHHHHHHHH/rB:;;;;;s6;;s4;s9;s1s5s9;s10;s6s9;s2s4s5;s12;s3s7s8;s10;s10;s4;s12;s12;s13;s5;s15;s15;s15;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7129809 0.2674053 0.2428453 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= 7503 NPrTT= 38601 LenC2= 6673 LenP2D= 22049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.52D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -810.652915915709 -810.170671909800 0.482244005908 -810.801369680654 -0.630697770854 -811.095619008316 -0.294249327662 -811.099966640918 -0.004347632602 -811.107457292130 -0.007490651212 -811.108410860569 -0.000953568438 -811.108531201422 -0.000120340854 -811.108557155065 -0.000025953642 -811.108562330896 -0.000005175832 -811.108661958390 -0.000099627494 -811.108661716919 0.000000241471 -811.108662265636 -0.000000548716 -811.108662312829 -0.000000047194 -811.108662362658 -0.000000049829 -811.108662364096 -0.000000001437 -811.108662364236 -0.000000000140 -811.108662364282 -0.000000000046 -811.108662364269 0.000000000013 -811.108662364 19 8.074977952841e+02 -4.101121740959e+03 1.380006982368e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510317. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.40D-15 1.11D-09 XBig12= 2.56D+02 7.80D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.40D-15 1.11D-09 XBig12= 6.71D+01 1.81D+00. 87 vectors produced by pass 2 Test12= 8.40D-15 1.11D-09 XBig12= 3.52D-01 6.65D-02. 87 vectors produced by pass 3 Test12= 8.40D-15 1.11D-09 XBig12= 2.14D-04 2.14D-03. 64 vectors produced by pass 4 Test12= 8.40D-15 1.11D-09 XBig12= 3.84D-08 1.54D-05. 8 vectors produced by pass 5 Test12= 8.40D-15 1.11D-09 XBig12= 2.43D-12 2.19D-07. 3 vectors produced by pass 6 Test12= 8.40D-15 1.11D-09 XBig12= 7.08D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 423 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.481 5.585 116.045 5.237 -14.735 122.300 262.263 14.694 199.337 28.403 -57.086 259.202 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1505.600S Fri Jan 5 13:26:04 2018 -18.76903 -18.75152 -18.74339 -14.07929 -14.06700 -14.05787 -14.03739 -14.03611 -10.04717 -10.04514 -10.03198 -9.98552 -9.96220 -9.91626 -9.90043 -9.88857 -0.99412 -0.98748 -0.96892 -0.94078 -0.90549 -0.85246 -0.83931 -0.78692 -0.73664 -0.68969 -0.62082 -0.61696 -0.59745 -0.57447 -0.56327 -0.53409 -0.52905 -0.51678 -0.47810 -0.46482 -0.45602 -0.44281 -0.42494 -0.41445 -0.41151 -0.38453 -0.38343 -0.37323 -0.36557 -0.35786 -0.35467 -0.34662 -0.34075 -0.31566 -0.30318 -0.29375 -0.26004 -0.25597 -0.24656 -0.24272 -0.23404 -0.22927 -0.22535 -0.21875 -0.07788 -0.05866 -0.00215 0.00197 0.01235 0.04454 0.05821 0.07873 0.08206 0.08658 0.09203 0.09763 0.10643 0.12221 0.12895 0.13542 0.13715 0.14335 0.15040 0.16397 0.17450 0.18612 0.19326 0.19663 0.20715 0.21024 0.21976 0.23419 0.23791 0.24226 0.26170 0.26616 0.26858 0.28196 0.28737 0.29163 0.30058 0.30788 0.32798 0.33262 0.34046 0.35235 0.36366 0.37177 0.37749 0.38188 0.39696 0.41088 0.42609 0.43518 0.43885 0.45641 0.46865 0.47405 0.48017 0.49797 0.49993 0.50928 0.52555 0.55083 0.55660 0.57138 0.58446 0.58802 0.61498 0.63370 0.65495 0.67364 0.68386 0.69824 0.75043 0.76454 0.77150 0.77721 0.78755 0.79036 0.80182 0.81398 0.83906 0.84480 0.86476 0.86693 0.87551 0.89719 0.90018 0.92607 0.94760 0.98497 0.99394 1.00515 1.03623 1.04511 1.05786 1.06683 1.07961 1.10054 1.10796 1.15137 1.17074 1.22625 1.24967 1.30136 1.34153 1.37701 1.42538 1.48378 1.51874 1.63815 1.63884 1.70519 22.33140 22.35931 22.41127 22.51737 22.56588 22.60635 22.64341 22.66245 31.37981 31.42301 31.44413 31.50214 31.51030 41.52818 41.52877 41.54026 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N N N N C C C C C C C C H H H H H H H H H H H H H -0.218081 -0.222278 -0.244933 -0.427121 -0.405896 0.081097 -0.406007 -0.644300 0.242890 -0.394185 0.121164 -0.346007 -0.324120 0.158352 -0.700077 0.309274 0.224472 0.219360 0.356041 0.216794 0.222659 0.247649 0.350431 0.212765 0.212911 0.223407 0.278072 0.305949 0.349717 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N N N N C C C C C C C C -0.218081 -0.222278 -0.244933 -0.071080 -0.055465 0.081097 -0.127935 0.011366 0.242890 0.049647 0.121164 0.093446 -0.076471 0.158352 -0.050993 0.309274 0.00000 -1.23920699e+00 -1.49364427e+00 1.74824292e+00 1.75481160e+02 5.58494936e+00 1.16045459e+02 5.23722387e+00 -1.47347945e+01 1.22300254e+02 -7.7908 -1.8081 0.0007 0.0007 0.0011 6.4485 28.4435 38.0451 52.0558 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3985 38.0189 52.0460 65.2172 78.6321 96.8538 121.7894 144.9324 167.5245 172.0467 232.1206 239.6602 243.9368 259.5340 317.5986 332.2965 359.8097 384.8345 407.1300 468.0854 507.3180 543.9717 556.9909 573.2300 597.2577 606.4836 631.7318 663.7196 671.7478 709.9063 715.2692 738.2522 750.1013 789.1573 867.7863 884.4183 912.0026 931.9499 959.9403 1004.9485 1038.3146 1053.2707 1056.5054 1097.8021 1115.9190 1145.4746 1185.2149 1211.8137 1258.3504 1277.2682 1285.1879 1302.1498 1305.5420 1313.4426 1330.0908 1345.8382 1376.7320 1394.8552 1451.8397 1474.2897 1480.2927 1485.5863 1501.2242 1605.8434 1613.9940 1679.3570 1688.4125 1725.7205 2975.7150 2981.5637 2989.4606 3010.1487 3030.1596 3053.4093 3075.5851 3077.7380 3391.0818 3537.5232 3567.3149 3585.0814 3692.3485 6.2662 4.0871 6.6402 3.6100 2.0583 3.5808 5.7969 6.0706 7.1432 1.9957 1.9921 3.5990 1.5197 3.8799 3.4223 2.8925 2.1595 5.8487 5.3220 3.0740 1.1375 1.7063 2.1616 1.3296 4.9263 7.4210 2.7158 1.6600 4.6097 8.3674 5.6701 1.9458 2.2007 3.3009 1.3895 1.6643 1.7834 2.7565 3.1248 2.8322 2.6724 3.0129 2.5103 2.4847 2.7274 4.0679 2.8943 2.5590 1.5381 1.3698 1.6380 1.3924 2.1972 3.2489 1.7214 1.5059 1.6181 1.2127 1.0918 1.0570 1.0423 1.0754 1.7742 1.3862 4.5390 8.6594 5.5852 9.6095 1.0358 1.0597 1.0592 1.0890 1.0996 1.1031 1.1020 1.0992 1.0756 1.0460 1.0792 1.0804 1.1037 0.0030 0.0035 0.0106 0.0090 0.0075 0.0198 0.0507 0.0751 0.1181 0.0348 0.0632 0.1218 0.0533 0.1540 0.2034 0.1882 0.1647 0.5103 0.5198 0.3968 0.1725 0.2975 0.3951 0.2574 1.0354 1.6082 0.6386 0.4308 1.2256 2.4845 1.7091 0.6248 0.7295 1.2112 0.6165 0.7670 0.8739 1.4106 1.6965 1.6852 1.6975 1.9693 1.6509 1.7643 2.0011 3.1448 2.3955 2.2140 1.4349 1.3166 1.5940 1.3910 2.2065 3.3023 1.7943 1.6070 1.8070 1.3901 1.3560 1.3536 1.3457 1.3984 2.3558 2.1061 6.9664 14.3888 9.3810 16.8612 5.4041 5.5504 5.5771 5.8135 5.9488 6.0594 6.1417 6.1344 7.2876 7.7125 8.0915 8.1818 8.8653 9.1216 10.5236 4.5780 0.5779 1.2203 2.8336 0.4322 2.2268 3.8328 8.9151 0.6291 1.5107 0.9482 3.3197 1.2313 22.5624 37.6032 15.8205 24.1978 9.9751 217.8735 91.9065 32.9533 145.2314 10.5505 20.2180 27.1348 82.0939 29.1031 29.6018 62.9301 11.7737 32.1359 8.5819 3.5266 23.4955 24.6849 1.9752 25.9539 2.6239 16.7356 8.7241 5.2742 6.8165 79.1810 121.7657 5.1944 47.7944 16.9028 149.3348 253.8538 126.0532 58.5030 46.0751 105.6993 1.6159 6.6719 10.3958 5.9316 3.3587 13.4559 11.4515 318.8857 130.5878 0.8504 505.5880 255.2232 440.9720 36.0767 0.4888 41.0103 30.4244 0.1765 3.2565 65.9232 41.5519 7.3326 60.0129 73.4086 66.3474 46.0766 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.01 -0.02 -0.14 -0.06 -0.05 -0.02 0.42 0.10 -0.01 -0.10 -0.05 -0.10 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