Gaussian 09 GINC-KIMIK2020 CBGUSER 000129645 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11979999999994 0 1 AuxInfo=1/0/N:13,11,9,10,7,8,4,5,12,6,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:27O1NNCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2s4;s4;s6;s6;s7;s8;s9s10;s1s3;s12;s4;s4;s5;s5;s2;s7;s8;s9;s10;s3;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3596.inp" -scrdir="/scratch/" chk=000129645.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129645 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 12 3 5 18 12 23 5 6 14 15 16 17 7 8 9 19 10 20 11 21 11 22 24 13 25 26 27 1.2289 1.3851 1.4565 1.0196 1.3824 1.0156 1.5291 1.508 1.0982 1.0981 1.0984 1.0979 1.3868 1.3866 1.3948 1.0863 1.3949 1.0863 1.3948 1.0861 1.3948 1.0861 1.0861 1.5053 1.0936 1.0938 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 12 5 5 5 6 6 14 2 2 2 4 4 16 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 3 12 12 12 25 25 26 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 5 18 18 12 23 23 6 14 15 14 15 15 4 16 17 16 17 17 7 8 8 9 19 19 10 20 20 11 21 21 11 22 22 10 24 24 3 13 13 25 26 27 26 27 27 110.2252 106.9267 109.6858 119.0118 118.3955 122.5571 111.5345 110.3359 110.252 109.4508 109.4124 105.6838 110.9946 110.1799 109.5821 109.4046 109.5072 107.0881 119.4013 119.4249 121.1738 119.4092 121.137 119.4537 119.4124 121.1419 119.4456 120.0042 120.0024 119.9934 120.0027 120.0034 119.9939 119.9977 120.0019 120.0004 126.0177 121.705 112.264 109.5305 110.8062 109.2744 108.4462 109.386 109.3761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 18 18 3 3 3 18 18 18 2 2 23 23 6 6 6 14 14 14 15 15 15 5 5 14 14 15 15 4 4 8 8 4 4 7 7 6 6 19 19 6 6 20 20 7 7 21 21 8 8 22 22 1 1 1 3 3 3 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 3 3 3 3 5 5 5 5 5 5 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 23 12 23 4 16 17 4 16 17 1 13 1 13 2 16 17 2 16 17 2 16 17 7 8 7 8 7 8 9 19 9 19 10 20 10 20 11 21 11 21 11 22 11 22 10 24 10 24 9 24 9 24 25 26 27 25 26 27 -121.3374 60.7779 119.4941 -58.3905 -177.1604 -55.8163 61.7659 -59.6859 61.6582 179.2404 0.0029 -178.6843 177.7951 -0.8922 -179.0706 59.1312 -57.9528 59.0568 -62.7413 -179.8253 -57.305 -179.1032 63.8128 -90.0123 89.9947 32.3703 -147.6228 147.7377 -32.2554 -179.9964 0.1214 -0.0034 -179.8856 179.9943 -0.1236 0.0014 179.8834 0.0006 -179.965 179.8848 -0.0808 0.0035 179.959 -179.8806 0.075 0.0043 -179.9821 179.9699 -0.0165 -0.0063 179.98 -179.9619 0.0245 23.1464 142.7463 -96.6653 -158.1017 -38.5018 82.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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= 5671 NPrTT= 28756 LenC2= 5075 LenP2D= 17084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.03D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00353 0.00461 0.00651 0.00857 0.01062 0.01543 0.01613 0.01923 0.02154 0.02157 0.02158 0.02161 0.02179 0.02190 0.02216 0.02231 0.02772 0.04256 0.04526 0.05560 0.05600 0.06872 0.07632 0.08974 0.09350 0.12587 0.12705 0.13383 0.15728 0.15965 0.15998 0.16000 0.16000 0.16001 0.16084 0.16219 0.16279 0.21604 0.21865 0.22000 0.22001 0.22225 0.23222 0.23691 0.24969 0.25084 0.26902 0.29348 0.31498 0.32346 0.33814 0.33884 0.33915 0.34135 0.34396 0.34440 0.34600 0.35245 0.35249 0.35253 0.35266 0.35279 0.37094 0.42334 0.42847 0.43766 0.45031 0.45859 0.46479 0.46616 0.47681 0.48399 0.50464 0.89364 RFO step: Lambda=-2.08116270D-07. 1 2 3 0.00169691 0.00000267 0.00000000 0.00000693 0.00000666 0.00000666 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 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 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 2.37820 2.65238 2.79015 1.94081 2.65168 1.94625 2.92864 2.87439 2.09567 2.08798 2.11292 2.08732 2.68098 2.68178 2.67122 2.07430 2.66996 2.07354 2.67228 2.07129 2.67318 2.07109 2.07076 2.89426 2.08531 2.08721 2.08499 2.02684 1.96856 2.01505 2.12588 2.08965 2.06100 1.94644 1.90371 1.87736 1.92040 1.93994 1.87389 1.91252 1.97599 1.88276 1.90654 1.91097 1.87389 2.11300 2.10198 2.06764 2.10998 2.08375 2.08942 2.10948 2.08221 2.09148 2.09613 2.09288 2.09416 2.09681 2.09199 2.09437 2.08632 2.09840 2.09845 2.16429 2.14113 1.97776 1.89954 1.98976 1.89867 1.90029 1.87349 1.89871 -1.89792 1.11759 2.00292 -1.26475 3.03764 -1.11254 0.95842 -0.88337 1.24964 -2.96259 -0.05006 3.09712 -3.06756 0.07962 -3.10436 1.00487 -1.04262 1.05418 -1.11977 3.11592 -0.97300 3.13624 1.08874 -1.58155 1.52352 0.53340 -2.64472 2.60677 -0.57135 3.10442 -0.04647 -0.00135 3.13094 -3.10489 0.04332 0.00111 -3.13386 -0.00029 3.13657 -3.13256 0.00431 0.00076 -3.13565 3.13570 -0.00071 0.00219 3.13814 -3.13468 0.00127 -0.00242 -3.13837 3.13399 -0.00196 1.02593 -3.13238 -1.01019 -2.12116 0.00371 2.12591 -0.00007 0.00019 -0.00006 0.00001 0.00002 0.00001 0.00001 0.00004 0.00000 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00006 -0.00007 0.00001 -0.00007 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00012 0.00021 -0.00017 0.00012 0.00010 0.00006 0.00027 -0.00005 -0.00001 0.00000 0.00010 -0.00002 -0.00006 -0.00004 0.00005 -0.00004 0.00002 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00008 -0.00005 -0.00001 0.00003 -0.00008 -0.00047 -0.00082 0.00003 -0.00010 -0.00015 0.00000 0.00008 0.00011 0.00004 -0.00005 -0.00018 0.00032 -0.00005 0.00008 -0.00018 -0.00006 -0.00013 -0.00002 -0.00008 0.00010 -0.00006 0.00011 -0.00005 -0.00005 0.00010 -0.00005 0.00000 0.00003 -0.00002 0.00000 0.00004 -0.00004 0.00002 0.00000 -0.00002 0.00004 0.00002 -0.00005 0.00020 0.00003 -0.00018 0.00009 0.00016 -0.00029 -0.00112 -0.00356 0.00064 -0.00180 0.00050 0.00046 0.00033 -0.00115 -0.00118 -0.00132 -0.00031 0.00043 0.00209 0.00283 0.00057 0.00054 0.00083 0.00046 0.00043 0.00072 0.00058 0.00055 0.00084 -0.00022 -0.00016 -0.00009 -0.00004 -0.00033 -0.00027 0.00009 0.00019 0.00004 0.00014 -0.00011 -0.00014 -0.00006 -0.00009 0.00007 0.00000 -0.00003 -0.00010 -0.00003 0.00003 -0.00001 0.00005 -0.00016 -0.00001 -0.00010 0.00005 0.00014 -0.00001 0.00008 -0.00006 -0.00337 -0.00309 -0.00357 -0.00409 -0.00381 -0.00430 -0.00004 0.00041 0.00007 0.00003 -0.00001 -0.00002 -0.00025 0.00020 0.00001 0.00003 0.00005 0.00004 -0.00002 0.00000 0.00004 0.00000 0.00004 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00010 0.00000 0.00004 0.00001 -0.00030 -0.00019 0.00003 -0.00013 -0.00029 0.00020 -0.00002 0.00017 0.00017 -0.00012 -0.00019 -0.00001 0.00004 -0.00012 -0.00001 0.00013 0.00003 -0.00008 0.00000 -0.00005 0.00005 -0.00002 0.00005 -0.00002 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00005 0.00021 -0.00026 0.00000 -0.00045 0.00031 -0.00001 0.00003 0.00014 0.00106 -0.00107 0.00157 -0.00056 0.00147 0.00159 0.00142 0.00084 0.00096 0.00079 -0.00188 -0.00111 0.00025 0.00102 -0.00006 -0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00019 -0.00016 -0.00016 -0.00024 -0.00017 -0.00011 -0.00005 -0.00032 -0.00025 0.00011 0.00009 0.00004 0.00003 -0.00008 -0.00012 -0.00002 -0.00006 0.00000 -0.00003 0.00002 -0.00001 -0.00005 -0.00002 -0.00001 0.00003 -0.00007 -0.00008 -0.00004 -0.00005 0.00010 0.00011 0.00006 0.00007 0.00133 0.00102 0.00112 0.00058 0.00027 0.00037 -0.00016 0.00062 -0.00010 0.00014 0.00009 0.00004 0.00001 0.00016 -0.00001 0.00003 0.00015 0.00001 -0.00008 -0.00004 0.00010 -0.00004 0.00006 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00005 0.00003 0.00004 -0.00035 -0.00062 -0.00075 -0.00012 -0.00041 0.00003 -0.00001 0.00025 0.00028 -0.00008 -0.00024 -0.00019 0.00037 -0.00016 0.00007 -0.00005 -0.00003 -0.00021 -0.00002 -0.00012 0.00015 -0.00008 0.00016 -0.00008 -0.00008 0.00013 -0.00005 -0.00001 0.00003 -0.00002 -0.00002 0.00006 -0.00004 0.00004 -0.00001 -0.00003 0.00009 0.00022 -0.00032 0.00020 -0.00042 0.00013 0.00008 0.00019 -0.00015 -0.00008 -0.00464 0.00221 -0.00235 0.00197 0.00206 0.00176 -0.00032 -0.00023 -0.00054 -0.00218 -0.00068 0.00234 0.00385 0.00051 0.00050 0.00080 0.00044 0.00044 0.00073 0.00039 0.00038 0.00068 -0.00046 -0.00034 -0.00021 -0.00009 -0.00064 -0.00052 0.00020 0.00028 0.00009 0.00017 -0.00019 -0.00026 -0.00008 -0.00014 0.00007 -0.00003 -0.00002 -0.00011 -0.00008 0.00001 -0.00002 0.00008 -0.00023 -0.00009 -0.00014 0.00000 0.00024 0.00010 0.00014 0.00001 -0.00203 -0.00206 -0.00244 -0.00351 -0.00355 -0.00393 2.37804 2.65300 2.79004 1.94096 2.65177 1.94629 2.92865 2.87454 2.09566 2.08801 2.11307 2.08733 2.68090 2.68174 2.67132 2.07426 2.67002 2.07351 2.67226 2.07128 2.67320 2.07109 2.07076 2.89427 2.08526 2.08724 2.08503 2.02649 1.96794 2.01430 2.12577 2.08924 2.06104 1.94643 1.90396 1.87764 1.92033 1.93970 1.87369 1.91289 1.97582 1.88283 1.90649 1.91095 1.87369 2.11298 2.10186 2.06779 2.10990 2.08391 2.08934 2.10940 2.08234 2.09143 2.09612 2.09291 2.09415 2.09679 2.09205 2.09434 2.08636 2.09839 2.09842 2.16437 2.14135 1.97744 1.89974 1.98934 1.89880 1.90037 1.87368 1.89856 -1.89800 1.11295 2.00514 -1.26710 3.03961 -1.11047 0.96018 -0.88369 1.24941 -2.96312 -0.05224 3.09644 -3.06522 0.08346 -3.10386 1.00538 -1.04183 1.05463 -1.11933 3.11666 -0.97261 3.13662 1.08942 -1.58201 1.52318 0.53319 -2.64481 2.60612 -0.57187 3.10462 -0.04619 -0.00126 3.13111 -3.10508 0.04306 0.00104 -3.13400 -0.00023 3.13655 -3.13257 0.00420 0.00068 -3.13564 3.13569 -0.00063 0.00195 3.13804 -3.13482 0.00127 -0.00218 -3.13827 3.13413 -0.00195 1.02390 -3.13445 -1.01263 -2.12467 0.00016 2.12198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000025 0.008578 0.001696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.004407e-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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 12 3 5 18 12 23 5 6 14 15 16 17 7 8 9 19 10 20 11 21 11 22 24 13 25 26 27 1.2585 1.4036 1.4765 1.027 1.4032 1.0299 1.5498 1.5211 1.109 1.1049 1.1181 1.1046 1.4187 1.4191 1.4135 1.0977 1.4129 1.0973 1.4141 1.0961 1.4146 1.096 1.0958 1.5316 1.1035 1.1045 1.1033 -DE/DX = -0.0001|-DE/DX = 0.0002|-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 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 3 3 5 2 2 12 5 5 5 6 6 14 2 2 2 4 4 16 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 3 12 12 12 25 25 26 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 5 18 18 12 23 23 6 14 15 14 15 15 4 16 17 16 17 17 7 8 8 9 19 19 10 20 20 11 21 21 11 22 22 10 24 24 3 13 13 25 26 27 26 27 27 116.1295 112.7903 115.4539 121.8042 119.7279 118.0868 111.5228 109.0745 107.5647 110.031 111.1505 107.3657 109.5795 113.2156 107.8744 109.2365 109.4907 107.366 121.066 120.4348 118.4671 120.8932 119.39 119.7147 120.8643 119.3016 119.833 120.0996 119.9131 119.9867 120.1384 119.8622 119.9988 119.5373 120.2295 120.2324 124.0047 122.6775 113.317 108.8355 114.0051 108.7858 108.8786 107.3431 108.788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 18 18 3 3 3 18 18 18 2 2 23 23 6 6 6 14 14 14 15 15 15 5 5 14 14 15 15 4 4 8 8 4 4 7 7 6 6 19 19 6 6 20 20 7 7 21 21 8 8 22 22 1 1 1 3 3 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 3 3 3 3 5 5 5 5 5 5 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 12 23 12 23 4 16 17 4 16 17 1 13 1 13 2 16 17 2 16 17 2 16 17 7 8 7 8 7 8 9 19 9 19 10 20 10 20 11 21 11 21 11 22 11 22 10 24 10 24 9 24 9 24 25 26 27 25 26 -108.7431 64.033 114.7591 -72.4649 174.044 -63.7437 54.9137 -50.6133 71.599 -169.7437 -2.8681 177.4518 -175.7581 4.5618 -177.8669 57.575 -59.7378 60.4002 -64.1579 178.5293 -55.7489 179.6931 62.3802 -90.6162 87.2912 30.5614 -151.5313 149.3568 -32.7358 177.8703 -2.6625 -0.0773 179.3899 -177.8972 2.482 0.0638 -179.557 -0.0169 179.7125 -179.4823 0.247 0.0438 -179.6596 179.6626 -0.0408 0.1252 179.802 -179.6039 0.0728 -0.1386 -179.8153 179.5644 -0.1123 58.7817 -179.4724 -57.8795 -121.5333 0.2125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:13,11,9,10,7,8,4,5,12,6,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:27O1NNCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2s4;s4;s6;s6;s7;s8;s9s10;s1s3;s12;s4;s4;s5;s5;s2;s7;s8;s9;s10;s3;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.785304 0.000000 2.327906 1.385120 0.000000 4.867183 2.460804 3.687840 0.000000 3.837839 1.456487 2.331263 1.529148 0.000000 6.083854 3.796666 4.841826 1.508019 2.511034 0.000000 7.123430 4.603516 5.543945 2.500131 3.323677 1.386791 0.000000 6.420255 4.592096 5.562577 2.500308 3.323723 1.386647 2.415947 0.000000 8.307613 5.905309 6.766713 3.781874 4.545849 2.401733 1.394805 2.789627 0.000000 7.713275 5.896492 6.782070 3.782062 4.545965 2.401714 2.789662 1.394880 2.415836 0.000000 8.566937 6.454542 7.308843 4.281307 5.047225 2.773288 2.415954 2.415931 1.394840 1.394760 0.000000 1.228874 2.384737 1.382419 4.688610 3.405434 5.854184 6.718163 6.356870 7.902465 7.597800 8.291296 0.000000 2.391758 3.697321 2.398741 5.986149 4.572614 7.039105 7.776760 7.543825 8.894542 8.691711 9.308432 1.505325 0.000000 5.335343 2.717938 3.986627 1.098225 2.170626 2.140841 2.635199 3.342368 4.001992 4.499271 4.760875 5.096966 6.374043 0.000000 4.643220 2.703185 4.004412 1.098130 2.169492 2.140282 3.342238 2.634350 4.498986 4.001357 4.760404 4.748449 6.166830 1.750433 0.000000 4.527495 2.105100 2.569455 2.158862 1.098351 2.745992 3.105287 3.733494 4.272573 4.748851 4.970860 3.830309 4.732063 2.517010 3.072592 0.000000 3.689524 2.097258 2.606211 2.159807 1.097858 2.738083 3.721041 3.099592 4.734449 4.263480 4.957898 3.357726 4.453406 3.073958 2.524061 1.766441 0.000000 3.455574 1.019570 1.944329 2.662404 2.039939 4.062893 4.666908 5.063667 6.036554 6.348344 6.760257 3.017948 4.213612 2.486232 2.996098 2.406670 2.945674 0.000000 7.188550 4.494416 5.393521 2.716104 3.401262 2.158977 1.086298 3.404029 2.148397 3.875923 3.396652 6.674652 7.676740 2.455149 3.683205 2.977549 4.053053 4.342984 0.000000 5.890291 4.473674 5.427736 2.716532 3.401461 2.158883 3.404066 1.086280 3.875869 2.148362 3.396549 6.010768 7.250556 3.683207 2.454199 4.065330 2.978250 5.074133 4.307841 0.000000 9.167694 6.666986 7.468341 4.652656 5.349566 3.387526 2.154110 3.875753 1.086126 3.400055 2.154047 8.673912 9.589747 4.702434 5.443360 4.913577 5.622220 6.697319 2.472068 4.961991 0.000000 8.192016 6.653021 7.492988 4.652887 5.349665 3.387468 3.875770 2.154174 3.400053 1.086107 2.153965 8.175312 9.252933 5.443518 4.701717 5.637792 4.906215 7.191766 4.962027 2.472008 4.296947 0.000000 3.232920 2.070713 1.015570 4.075569 2.664264 5.076974 5.549012 5.910856 6.724399 7.026037 7.382718 2.110332 2.556390 4.273726 4.610778 2.460179 3.017867 2.350104 5.276530 5.936063 7.309351 7.797591 0.000000 9.582752 7.518115 8.327561 5.367380 6.096901 3.859361 3.400161 3.400146 2.154093 2.154006 1.086073 9.297093 10.264694 5.825753 5.825291 5.968548 5.954945 7.831030 4.292048 4.291932 2.480862 2.480757 8.363309 0.000000 2.551028 4.487223 3.298559 6.692467 5.314578 7.705547 8.543838 8.051766 9.614489 9.180094 9.903381 2.136034 1.093596 7.179226 6.753541 5.580516 5.022256 5.101625 8.540553 7.640781 10.363021 9.636839 3.582138 10.836128 0.000000 3.207829 3.903749 2.545515 5.990603 4.486633 6.870838 7.481838 7.386871 8.508731 8.425436 8.938879 2.152232 1.093794 6.415073 6.333594 4.427126 4.310773 4.443564 7.377906 7.205343 9.140369 9.001969 2.344111 9.843578 1.774628 0.000000 2.952751 4.105577 2.837271 6.513245 5.155538 7.664270 8.320169 8.300436 9.500948 9.483759 10.031271 2.132524 1.093247 6.737397 6.718830 5.245229 5.229637 4.383516 8.092510 8.056407 10.138755 10.109991 2.854110 11.009919 1.784610 1.784663 0.000000 2.3160143 0.2635236 0.2568125 -9.91012 -9.90310 -9.90239 -9.90121 -9.90099 -9.89960 -9.89954 -9.89086 -0.96444 -0.91735 -0.79292 -0.77112 -0.71501 -0.68184 -0.67001 -0.63840 -0.57610 -0.55260 -0.54352 -0.52822 -0.50330 -0.46397 -0.44582 -0.42537 -0.41617 -0.40511 -0.39777 -0.38905 -0.37768 -0.36726 -0.35374 -0.34935 -0.33629 -0.32145 -0.31755 -0.31363 -0.29901 -0.29568 -0.23048 -0.22798 -0.21679 -0.20248 -0.19014 -0.03659 -0.03248 -0.00424 0.04478 0.06856 0.08784 0.09531 0.11201 0.11583 0.12047 0.13037 0.13418 0.14073 0.14253 0.15339 0.15779 0.16676 0.17732 0.18219 0.18342 0.19350 0.20851 0.22092 0.22785 0.22973 0.24296 0.25428 0.25999 0.26423 0.26898 0.28202 0.30041 0.30405 0.30836 0.32234 0.32595 0.33974 0.35615 0.36245 0.36926 0.37742 0.38792 0.39964 0.40367 0.41128 0.41557 0.42342 0.43860 0.45421 0.46277 0.49146 0.50322 0.51237 0.51788 0.53551 0.56067 0.58905 0.60434 0.60599 0.61875 0.63564 0.66061 0.66523 0.67252 0.70083 0.74573 0.75596 0.77785 0.80044 0.80617 0.83707 0.87148 0.90088 0.91589 0.91946 0.92339 0.94451 0.97288 0.98186 1.01603 1.04147 1.04906 1.07841 1.09335 1.10533 1.11555 1.12899 1.16324 1.20339 1.22592 1.23641 1.32324 1.33840 1.37057 1.48852 1.54929 1.66225 22.32151 22.40900 22.52232 22.56067 22.57973 22.62382 22.65287 22.68287 22.68861 22.80431 31.42943 31.51102 41.55597 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 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 -18.72130 -14.04216 -14.02372 -9.99090 -9.92611 -9.91012 -9.90310 -9.90239 -9.90121 -9.90099 -9.89960 -9.89954 -9.89086 -0.96444 -0.91735 -0.79292 -0.77112 -0.71501 -0.68184 -0.67001 -0.63840 -0.57610 -0.55260 -0.54352 -0.52822 -0.50330 -0.46397 -0.44582 -0.42537 -0.41617 -0.40511 -0.39777 -0.38905 -0.37768 -0.36726 -0.35374 -0.34935 -0.33629 -0.32145 -0.31755 -0.31363 -0.29901 -0.29568 -0.23048 -0.22798 -0.21679 -0.20248 -0.19014 -0.03659 -0.03248 -0.00424 0.04478 0.06856 0.08784 0.09531 0.11201 0.11583 0.12047 0.13037 0.13418 0.14073 0.14253 0.15339 0.15779 0.16676 0.17732 0.18219 0.18342 0.19350 0.20851 0.22092 0.22785 0.22973 0.24296 0.25428 0.25999 0.26423 0.26898 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-0.02640 0.00036 -0.01225 0.10498 0.00641 -0.00651 -0.01249 -0.00338 -0.01561 -0.01029 -0.04103 0.02093 0.02911 -0.03185 -0.00395 -0.04471 0.03702 -0.04421 0.02588 -0.02890 -0.06077 -0.03722 -0.01763 -0.04941 0.04929 0.00203 -0.01834 -0.06862 0.03493 0.03496 -0.03536 0.00089 -0.00338 -0.00073 0.01836 0.01571 0.00246 -0.00743 0.00558 0.01119 -0.01277 -0.00074 0.02525 -0.00118 -0.00922 -0.00661 -0.00493 0.00711 0.00467 -0.00295 -0.01128 0.00405 -0.04795 0.03632 -0.01276 0.00404 0.00595 -0.11555 0.01802 -0.17350 -0.03945 0.08542 -0.02985 0.04505 0.03619 -0.05070 0.08361 -0.00065 0.02902 0.01599 -0.19673 0.16995 0.17822 0.05252 -0.15949 0.12165 -0.18943 -0.08782 -0.06544 -0.03634 -0.40629 -0.00931 -0.23020 0.29786 -0.52842 0.04912 1.00596 0.06544 0.08742 0.00242 -0.56770 0.33122 0.00860 0.02313 -0.12087 -0.04024 0.06554 -0.04835 0.00634 0.02528 0.00087 0.00008 0.00204 0.01065 0.00094 0.00060 -0.00019 0.00020 0.00055 0.00328 -0.00278 -0.00008 0.00001 -0.00034 0.00195 0.00005 0.00000 0.00001 0.00002 0.00001 0.00003 0.00007 -0.00001 0.00419 -0.01225 -0.00483 0.00184 -0.00699 -0.00208 -0.00001 0.00949 0.01648 -0.00906 0.00016 0.01476 0.00125 0.02085 -0.00470 0.02882 -0.02008 0.04866 0.02494 -0.10494 0.05137 -0.01104 0.01593 0.02596 -0.00270 0.00262 0.04539 0.01412 0.13289 -0.00455 -0.02468 -0.00059 0.00311 0.01107 0.01085 -0.02172 0.00013 -0.03013 0.32038 0.19518 0.10359 -0.19889 -0.09293 -0.24923 -0.06514 -1.24777 0.33090 0.42256 -0.35224 -0.02674 -0.59685 0.71435 -0.57245 0.44814 -0.52844 -1.02919 -0.67960 -0.11262 -0.31752 0.64991 0.10797 0.14604 -0.37072 0.24192 0.08936 -0.12161 0.03217 -0.04749 0.04931 0.16682 0.09649 0.06729 0.03032 -0.12735 0.13124 -0.17675 -0.05219 -0.14488 -0.10657 0.00001 0.06623 0.01908 0.25888 0.01818 0.12058 -0.02918 -0.04587 -0.10730 0.06725 -0.03542 0.12380 0.32854 -0.06622 0.31961 -0.44420 -0.26037 0.24032 -0.08433 0.05166 0.02626 -0.01881 0.10219 0.02827 -0.30168 -0.21444 0.14742 -0.42851 -0.04794 -0.80547 0.43903 -0.24365 0.96774 0.26962 0.26546 -0.44605 0.25047 0.00740 0.41165 -0.60396 0.99609 0.10369 -1.94334 -0.68250 -0.09019 -0.13799 0.36654 -0.21609 -0.09187 0.37516 0.10540 -0.05476 0.07025 -0.00034 -0.02378 -0.14605 0.00125 -0.00063 -0.01224 -0.13211 -0.01145 -0.00667 -0.00073 0.00135 0.01368 0.01535 -0.00217 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 1.13247 0.85923 0.97580 0.82928 1.23530 1.05166 1.11252 0.42125 0.27563 0.31748 1.15943 0.83077 0.85259 0.78070 0.88404 1.15300 0.98598 0.06104 0.26161 0.20143 1.15915 0.83118 0.83024 0.67176 1.00734 1.06563 1.04053 0.18867 0.31144 0.27942 1.17420 0.81414 0.72216 0.68727 0.87060 0.94162 0.89037 0.09172 0.22929 0.14472 1.17432 0.81416 0.73893 0.60054 0.80440 0.95319 0.88988 0.01713 0.29693 0.12484 1.17435 0.81394 0.75843 0.35249 0.88522 0.93287 0.79189 -0.09213 -0.24308 0.11832 1.17434 0.81402 0.75214 0.52656 0.89955 0.93841 0.80376 0.10515 0.19470 0.21922 1.17434 0.81402 0.75257 0.53078 0.90262 0.93699 0.80177 0.13915 0.14846 0.22281 1.17438 0.81411 0.75635 0.50426 0.89898 0.93717 0.78817 0.08358 0.07214 0.20559 1.17438 0.81411 0.75658 0.50563 0.89454 0.94340 0.78590 0.04051 0.12225 0.19555 1.17438 0.81414 0.75514 0.51541 0.91032 0.91902 0.79801 0.16379 -0.02774 0.22443 1.17453 0.81423 0.79779 0.18598 0.84200 0.81389 0.84393 0.09095 0.08693 0.09928 1.17416 0.81429 0.72889 0.69587 0.91490 0.94550 0.89920 0.19115 0.25798 0.16687 0.51768 0.28331 0.51380 0.24326 0.52237 0.28135 0.51704 0.22540 0.51368 0.23060 0.52136 0.23962 0.52007 0.22961 0.52112 0.24900 0.52081 0.24728 0.50061 0.21323 0.52044 0.24608 0.50775 0.23026 0.51321 0.27267 0.50952 0.24548 1.7127 4.1266 2.4562 5.0985 -82.0705 -71.6389 -79.4010 -14.2091 -7.7113 -2.7416 -4.3670 6.0645 -1.6975 -14.2091 -7.7113 -2.7416 54.7473 0.9695 -7.8703 21.1354 46.2132 61.7785 -1.9699 2.1406 -0.3612 8.9166 -4758.7917 -409.9529 -329.6325 -172.9315 -33.2900 -16.5455 -4.9877 17.4456 -2.7955 -866.6246 -889.0774 -125.4139 -42.9521 6.7456 -2.4431 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 0 164.11979999999994 AuxInfo=1/0/N:13,11,9,10,7,8,4,5,12,6,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:27O1NNCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2s4;s4;s6;s6;s7;s8;s9s10;s1s3;s12;s4;s4;s5;s5;s2;s7;s8;s9;s10;s3;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.851213 0.000000 2.351170 1.403576 0.000000 4.747051 2.472934 3.770006 0.000000 3.814652 1.476483 2.444456 1.549768 0.000000 5.939486 3.826878 4.973640 1.521060 2.538710 0.000000 7.099911 4.694554 5.784066 2.559976 3.399275 1.418713 0.000000 6.188747 4.636382 5.661622 2.552346 3.361043 1.419136 2.438449 0.000000 8.260291 6.003496 7.014197 3.861204 4.624604 2.463775 1.413548 2.821133 0.000000 7.489167 5.957357 6.912770 3.855362 4.595875 2.463210 2.820398 1.412880 2.443989 0.000000 8.434575 6.544646 7.512120 4.371697 5.120513 2.851159 2.450051 2.450361 1.414109 1.414583 0.000000 1.258487 2.452540 1.403208 4.693315 3.463801 5.873800 6.860496 6.307322 8.036176 7.567754 8.351775 0.000000 2.451700 3.782984 2.452762 6.056930 4.681181 7.140050 8.021935 7.554141 9.133914 8.724503 9.454257 1.531576 0.000000 5.277373 2.717877 4.069477 1.108982 2.180581 2.167726 2.704542 3.418685 4.098530 4.601514 4.876834 5.139223 6.485264 0.000000 4.367364 2.655224 3.956406 1.104912 2.157807 2.178821 3.424274 2.720306 4.609571 4.111677 4.887663 4.605261 6.076365 1.783849 0.000000 4.627533 2.175246 2.815363 2.189467 1.118111 2.765184 3.167312 3.748279 4.325970 4.768215 5.011174 4.021238 4.992487 2.539555 3.085102 0.000000 3.552911 2.097900 2.663224 2.182692 1.104561 2.780949 3.811385 3.133274 4.827722 4.310670 5.037438 3.320860 4.464936 3.092958 2.499450 1.790942 0.000000 3.499408 1.027034 2.035091 2.685831 2.130316 4.135081 4.841898 5.133857 6.226249 6.455736 6.925014 3.117805 4.376059 2.499882 2.898032 2.622486 2.996213 0.000000 7.252736 4.601205 5.681092 2.764592 3.491100 2.178557 1.097673 3.434290 2.177434 3.918034 3.442403 6.892635 8.013593 2.496780 3.745658 3.073730 4.161150 4.550247 0.000000 5.568798 4.492212 5.454006 2.750039 3.421573 2.177642 3.433253 1.097269 3.918384 2.177775 3.443111 5.873885 7.155287 3.743019 2.513880 4.071681 2.984736 5.085994 4.341428 0.000000 9.172540 6.779241 7.754593 4.736788 5.439244 3.453466 2.178256 3.917193 1.096079 3.438701 2.179552 8.859607 9.897451 4.799628 5.557914 4.980916 5.730587 6.916504 2.504250 5.014436 0.000000 7.908081 6.706519 7.591032 4.728225 5.395852 3.452644 3.916350 2.177021 3.438608 1.095976 2.180023 8.092956 9.217412 5.551352 4.813120 5.653683 4.943468 7.281071 5.013974 2.504446 4.346611 0.000000 3.243885 2.112913 1.029913 4.275289 2.845296 5.344955 5.947873 6.125325 7.130573 7.279076 7.727582 2.095358 2.545119 4.484704 4.673269 2.807007 3.122184 2.555786 5.738595 6.058762 7.765354 8.006856 0.000000 9.448071 7.615839 8.541490 5.467468 6.176975 3.946955 3.444090 3.444195 2.181926 2.182385 1.095800 9.361934 10.416228 5.953203 5.963858 6.013649 6.041076 8.009167 4.348134 4.348900 2.513627 2.514298 8.719822 0.000000 2.767158 4.420884 3.182534 6.469521 5.084694 7.402068 8.336227 7.627824 9.340692 8.712423 9.514112 2.157483 1.103498 7.046954 6.451480 5.412711 4.632458 5.161580 8.452968 7.160272 10.141207 9.092707 3.299036 10.421546 0.000000 3.369757 3.953994 2.551695 6.224217 4.757370 7.250386 7.962060 7.792250 9.055222 8.905491 9.488151 2.223066 1.104503 6.563721 6.430597 4.820385 4.659743 4.463134 7.851855 7.539180 9.723930 9.475082 2.185465 10.429787 1.796208 0.000000 2.760926 4.442814 3.183584 6.809802 5.528391 7.997649 8.910731 8.433622 10.076876 9.656061 10.418520 2.156713 1.103327 7.155745 6.732096 5.903494 5.391130 4.879083 8.858266 7.980351 10.846213 10.142790 3.339976 11.403308 1.777894 1.795054 0.000000 2.1851888 0.2604320 0.2511267 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= 155 155 155 155 155 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 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= 5671 NPrTT= 28756 LenC2= 5060 LenP2D= 16959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.14D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.097250818844 -573.006294507927 0.090956310918 -573.289196405284 -0.282901897357 -573.314379348327 -0.025182943043 -573.389926713090 -0.075547364763 -573.394727723692 -0.004801010602 -573.395139538675 -0.000411814982 -573.395171348137 -0.000031809463 -573.395175276363 -0.000003928225 -573.395169530726 0.000005745637 -573.395169811666 -0.000000280940 -573.395169789893 0.000000021773 -573.395169844007 -0.000000054113 -573.395169847949 -0.000000003942 -573.395169848132 -0.000000000183 -573.395169848161 -0.000000000030 -573.395169848171 -0.000000000010 -573.395169848 17 5.714367458244e+02 -2.795726135577e+03 9.209981026500e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.73829942e-01 1.62353677e+00 9.66333779e-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 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001634542 -0.031806638 -0.030942177 0.008147894 0.003181687 -0.011857954 -0.011403864 -0.005962075 -0.001840970 0.001826968 -0.001939567 -0.005504839 0.012016105 -0.007620140 -0.000856409 -0.027394986 0.005927777 -0.016239118 0.008544495 0.011895822 0.005403226 0.004624112 -0.014900336 0.003378565 0.006997832 0.010704896 0.004051900 0.003758130 -0.012173966 0.002706894 0.012261375 -0.001710332 0.005997867 -0.009655026 0.019154421 0.026284871 -0.002556436 0.000876759 0.009131162 -0.001513446 0.007039855 -0.002489170 -0.005320834 -0.004210618 -0.000923218 0.006646932 0.008368722 0.009883804 -0.001968660 -0.003818136 0.001108716 0.002270039 0.005339896 -0.016112528 -0.003646793 0.005660695 -0.002659092 -0.005056043 -0.003936685 -0.003074086 0.004203118 0.005200932 0.001827122 0.002613341 -0.006188696 0.001087673 -0.003858184 0.004997730 0.011914151 0.006112515 -0.000910469 0.002755615 -0.003004390 -0.002730894 -0.000608937 0.000400655 0.004569550 0.007588000 -0.006679390 0.004989810 -0.000011067 0.031806638 0.009393038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -573.409182499393 -573.409246384608 -0.000063885216 -573.409246308261 0.000000076347 -573.409323709038 -0.000077400777 -573.409323548147 0.000000160891 -573.409323892449 -0.000000344301 -573.409323912863 -0.000000020415 -573.409323940104 -0.000000027241 -573.409323940538 -0.000000000433 -573.409323940571 -0.000000000033 -573.409323940581 -0.000000000010 -573.409323941 11 5.705021051475e+02 -2.773418293070e+03 9.105080059093e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 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 -18.723834 -14.048551 -14.021945 -9.997066 -9.931044 -9.916714 -9.907294 -9.906524 -9.905834 -9.905702 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0.795563 0.804222 0.829394 0.870147 0.900706 0.905824 0.915768 0.920484 0.940492 0.965035 0.986638 0.998189 1.034442 1.040441 1.066128 1.082625 1.090639 1.106388 1.112796 1.155099 1.204187 1.207375 1.224055 1.316012 1.331776 1.341240 1.450913 1.509107 1.666821 22.318397 22.393385 22.516061 22.553084 22.572610 22.602764 22.640579 22.666976 22.674598 22.775864 31.423500 31.484514 41.552095 29.117657 22.047540 22.049753 15.959449 15.958954 15.955924 15.955999 15.955896 15.956311 15.955148 15.956505 15.955044 15.955586 2.313494 2.291707 1.504476 1.804961 1.557654 1.603307 1.538693 1.624498 1.489844 1.427973 1.612715 1.464590 1.457734 1.035852 1.274678 1.252061 1.404985 1.347645 1.086892 1.238260 1.187339 1.227730 1.305338 1.151996 2.227355 1.187868 1.146719 1.408177 1.489308 1.326765 1.142621 1.651757 1.591914 2.211260 1.883124 1.370369 1.449577 2.129234 1.289783 1.635757 1.373084 1.233729 1.191930 1.240835 1.234525 1.215567 1.413958 1.284328 1.326023 1.122623 1.342275 1.124132 1.371337 1.185586 1.420926 1.244785 1.563682 1.617261 1.615440 1.086889 1.099685 1.364448 1.270134 1.127300 1.275595 1.452531 1.238017 1.289731 1.416058 1.482646 1.560776 1.519675 2.005631 1.764084 1.752836 1.730093 2.415691 2.328780 1.658966 1.742832 2.097967 2.014017 2.146892 2.073246 2.239020 2.049200 2.030677 2.021480 2.703647 2.020940 2.495828 2.265099 2.261774 1.981213 2.506183 2.714908 2.278951 1.961737 1.956820 2.155899 2.685625 2.304905 2.540933 2.520500 2.646341 3.014562 2.772520 2.897139 3.008150 2.942850 2.942443 2.980506 3.026919 2.770621 2.847958 3.073608 2.965687 2.575828 2.667051 2.519887 2.641557 2.664279 2.557450 2.630250 2.669390 2.626196 2.704999 3.112342 3.522453 3.162008 3.102661 5.082660 57.408727 57.407978 57.411237 57.406387 57.400505 57.386121 57.397173 57.383541 57.395147 57.381763 80.094219 80.050235 105.847012 5.705021051475D+02 PT1490.800S Wed Jul 5 08:14:58 2017 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 N N C C C 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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 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 -18.72383 -14.04855 -14.02194 -9.99707 -9.93104 -9.91671 -9.90729 -9.90652 -9.90583 -9.90570 -9.90507 -9.90404 -9.90112 -0.94617 -0.89614 -0.78028 -0.76167 -0.70743 -0.67377 -0.66603 -0.63561 -0.57252 -0.54610 -0.53183 -0.52240 -0.49915 -0.45787 -0.43928 -0.42063 -0.41787 -0.40400 -0.39061 -0.38238 -0.37214 -0.36707 -0.35439 -0.34561 -0.33588 -0.31706 -0.31472 -0.30936 -0.29903 -0.29479 -0.22625 -0.22545 -0.21547 -0.19331 -0.19126 -0.03826 -0.03776 -0.01448 0.04978 0.05906 0.08751 0.09152 0.10733 0.10991 0.11720 0.12786 0.13145 0.13790 0.14213 0.14972 0.15472 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0.07409 0.01876 0.13524 -0.07901 0.23136 -0.45550 -0.19211 0.83004 -0.77488 0.53213 -0.51677 0.00751 0.37266 -0.27007 -0.21828 0.07242 0.42480 1.86581 0.31456 0.58842 0.26576 -1.06686 -0.02237 0.05762 0.47126 -0.23964 -0.01209 0.10285 0.07349 0.02192 0.04614 0.00057 -0.02070 -0.12332 -0.00081 -0.00043 -0.01396 -0.13854 -0.00387 -0.00159 -0.00074 0.00090 0.00282 0.00324 -0.00431 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 1.13253 0.85919 0.97736 0.84357 1.22933 1.06141 1.08572 0.42877 0.28707 0.32467 1.15928 0.83112 0.83115 0.74626 0.85490 1.19839 0.99189 0.07109 0.34300 0.21377 1.15922 0.83117 0.83039 0.68935 0.98783 1.04450 1.04497 0.21896 0.27771 0.29707 1.17425 0.81417 0.72141 0.69910 0.86305 0.93579 0.88216 0.08984 0.24341 0.14497 1.17439 0.81423 0.73751 0.61154 0.78762 0.94366 0.88352 0.02553 0.26389 0.12724 1.17442 0.81400 0.75669 0.39529 0.87678 0.91570 0.78060 -0.09459 -0.23887 0.13056 1.17440 0.81405 0.75168 0.55168 0.88941 0.92713 0.79342 0.08941 0.19507 0.22624 1.17440 0.81406 0.75237 0.55260 0.89657 0.92269 0.79087 0.14349 0.13153 0.22541 1.17442 0.81415 0.75584 0.51802 0.89299 0.92610 0.78315 0.09538 0.05748 0.20826 1.17442 0.81415 0.75591 0.52086 0.88535 0.93537 0.78128 0.03212 0.12390 0.20317 1.17442 0.81418 0.75492 0.53291 0.90367 0.90903 0.78982 0.15546 -0.02064 0.22862 1.17463 0.81424 0.79954 0.21837 0.82784 0.80883 0.81973 0.09708 0.06563 0.10840 1.17420 0.81435 0.72796 0.70426 0.90428 0.92969 0.90022 0.19994 0.21946 0.18998 0.51307 0.28983 0.50996 0.24498 0.51366 0.28671 0.51419 0.23900 0.50133 0.22259 0.51647 0.25486 0.51548 0.24427 0.51628 0.25981 0.51607 0.25814 0.49526 0.22369 0.51592 0.25600 0.50415 0.24199 0.51082 0.28219 0.50405 0.23990 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 N N C C C C C C C C C C H H H H H H H H H H H H H H -0.229614 -0.240838 -0.381177 -0.568154 -0.369126 0.489421 -0.412476 -0.403996 -0.225784 -0.226545 -0.242398 0.265720 -0.764354 0.197099 0.245059 0.199632 0.246817 0.276077 0.228663 0.240246 0.223902 0.225791 0.281048 0.228081 0.253865 0.206988 0.256053 0.00000 3.78850716e-01 1.55122706e+00 9.31667440e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9629 3.9428 2.3681 4.6990 -76.9880 -72.4268 -78.7846 -12.9033 -7.4234 -3.2829 -0.9216 3.6397 -2.7181 -12.9033 -7.4234 -3.2829 20.4404 0.1952 -8.9965 21.7656 40.8130 62.9904 -9.2162 2.0779 0.2738 6.3565 -4649.6469 -452.3470 -321.5213 -121.8711 -15.4877 -13.0981 5.7955 25.7197 8.9460 -899.3261 -892.6872 -126.4396 -36.1793 5.4313 -0.6579 0 -573.4093239 3.471E-9 5.077E-5 -0.6851591,2.7060336,-2.0208746,-9.593321,-5.5191372,-2.4407772 C01 [X(C10H14N2O1)] 0.3788507 1.5512271 0.9316674 @ -0.000002405 0.000074603 0.000023677 0.000185649 -0.000056673 -0.000010077 -0.000261924 0.000111284 0.000041354 -0.000089890 0.000022686 0.000027509 -0.000010937 0.000004607 -0.000105047 0.000095719 -0.000012694 0.000028407 -0.000059702 0.000006978 -0.000042042 -0.000054063 0.000001907 -0.000026704 0.000024592 -0.000004305 0.000021945 0.000008258 -0.000018628 0.000022015 0.000005270 0.000006740 -0.000013119 0.000059229 -0.000149249 0.000002283 -0.000049474 -0.000004977 -0.000014422 0.000024302 -0.000014879 -0.000018294 0.000032950 -0.000009714 -0.000021334 -0.000019933 0.000014468 0.000034711 -0.000008230 0.000000923 0.000006198 0.000016388 0.000000112 -0.000013069 0.000010911 -0.000005499 0.000003122 0.000005193 -0.000004880 0.000012525 0.000002480 -0.000002907 -0.000004069 0.000000619 -0.000000468 0.000008776 0.000050974 -0.000011633 0.000026220 0.000001897 -0.000002685 0.000000497 0.000005040 0.000011422 0.000013089 0.000033479 0.000024762 -0.000013521 -0.000006393 0.000018699 0.000009367 164.11979999999994 AuxInfo=1/0/N:13,11,9,10,7,8,4,5,12,6,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:27O1NNCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2s4;s4;s6;s6;s7;s8;s9s10;s1s3;s12;s4;s4;s5;s5;s2;s7;s8;s9;s10;s3;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000129645 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:13,11,9,10,7,8,4,5,12,6,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:27O1NNCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2s4;s4;s6;s6;s7;s8;s9s10;s1s3;s12;s4;s4;s5;s5;s2;s7;s8;s9;s10;s3;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4285.inp" -scrdir="/scratch/" chk=000129645-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 000129645 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000299 0.000075 0.099275 0.033308 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.806020e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 718.9988394106 158 368 158 48 48 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 0 164.11979999999994 AuxInfo=1/0/N:13,11,9,10,7,8,4,5,12,6,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:27O1NNCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2s4;s4;s6;s6;s7;s8;s9s10;s1s3;s12;s4;s4;s5;s5;s2;s7;s8;s9;s10;s3;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.851213 0.000000 2.351170 1.403576 0.000000 4.747051 2.472934 3.770006 0.000000 3.814652 1.476482 2.444456 1.549768 0.000000 5.939486 3.826878 4.973640 1.521059 2.538710 0.000000 7.099911 4.694554 5.784066 2.559976 3.399275 1.418713 0.000000 6.188747 4.636382 5.661622 2.552346 3.361043 1.419136 2.438449 0.000000 8.260292 6.003496 7.014198 3.861204 4.624605 2.463775 1.413548 2.821133 0.000000 7.489167 5.957357 6.912770 3.855361 4.595875 2.463209 2.820397 1.412880 2.443989 0.000000 8.434575 6.544646 7.512121 4.371697 5.120514 2.851159 2.450051 2.450362 1.414109 1.414584 0.000000 1.258487 2.452540 1.403208 4.693315 3.463801 5.873800 6.860496 6.307322 8.036176 7.567754 8.351775 0.000000 2.451701 3.782984 2.452762 6.056930 4.681180 7.140050 8.021935 7.554141 9.133914 8.724503 9.454258 1.531576 0.000000 5.277372 2.717877 4.069477 1.108982 2.180581 2.167726 2.704543 3.418686 4.098530 4.601514 4.876835 5.139222 6.485263 0.000000 4.367363 2.655224 3.956405 1.104912 2.157807 2.178821 3.424274 2.720306 4.609571 4.111677 4.887663 4.605261 6.076365 1.783849 0.000000 4.627533 2.175246 2.815363 2.189467 1.118111 2.765185 3.167313 3.748280 4.325970 4.768215 5.011174 4.021238 4.992487 2.539555 3.085102 0.000000 3.552911 2.097900 2.663225 2.182692 1.104561 2.780949 3.811385 3.133273 4.827722 4.310669 5.037438 3.320860 4.464936 3.092958 2.499450 1.790942 0.000000 3.499408 1.027034 2.035091 2.685832 2.130316 4.135082 4.841898 5.133857 6.226250 6.455736 6.925014 3.117804 4.376059 2.499882 2.898031 2.622486 2.996214 0.000000 7.252736 4.601204 5.681092 2.764592 3.491101 2.178557 1.097673 3.434290 2.177434 3.918033 3.442403 6.892635 8.013593 2.496780 3.745658 3.073730 4.161150 4.550247 0.000000 5.568798 4.492212 5.454006 2.750038 3.421573 2.177642 3.433253 1.097268 3.918384 2.177775 3.443111 5.873884 7.155287 3.743019 2.513880 4.071681 2.984735 5.085994 4.341428 0.000000 9.172540 6.779241 7.754593 4.736788 5.439245 3.453466 2.178256 3.917194 1.096079 3.438701 2.179552 8.859607 9.897451 4.799628 5.557914 4.980917 5.730587 6.916504 2.504250 5.014436 0.000000 7.908081 6.706519 7.591033 4.728225 5.395852 3.452644 3.916350 2.177021 3.438609 1.095976 2.180024 8.092956 9.217412 5.551352 4.813121 5.653683 4.943468 7.281071 5.013974 2.504446 4.346612 0.000000 3.243885 2.112913 1.029913 4.275289 2.845296 5.344955 5.947873 6.125324 7.130572 7.279075 7.727582 2.095358 2.545119 4.484703 4.673268 2.807007 3.122184 2.555786 5.738594 6.058762 7.765354 8.006856 0.000000 9.448071 7.615839 8.541491 5.467468 6.176975 3.946956 3.444090 3.444195 2.181926 2.182385 1.095800 9.361934 10.416229 5.953204 5.963858 6.013649 6.041075 8.009167 4.348134 4.348899 2.513628 2.514298 8.719821 0.000000 2.767158 4.420883 3.182534 6.469521 5.084693 7.402068 8.336226 7.627823 9.340692 8.712423 9.514112 2.157483 1.103498 7.046953 6.451479 5.412711 4.632457 5.161580 8.452967 7.160272 10.141207 9.092706 3.299036 10.421545 0.000000 3.369757 3.953994 2.551695 6.224216 4.757370 7.250386 7.962059 7.792250 9.055222 8.905491 9.488151 2.223066 1.104502 6.563720 6.430597 4.820384 4.659743 4.463134 7.851854 7.539180 9.723930 9.475082 2.185465 10.429787 1.796208 0.000000 2.760926 4.442814 3.183585 6.809802 5.528391 7.997649 8.910731 8.433622 10.076876 9.656061 10.418521 2.156713 1.103327 7.155745 6.732096 5.903494 5.391130 4.879083 8.858266 7.980351 10.846213 10.142790 3.339976 11.403308 1.777894 1.795054 0.000000 C10H14N2O 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 0 164.11979999999994 AuxInfo=1/0/N:13,11,9,10,7,8,4,5,12,6,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1/rA:27O1NNCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;;s2s4;s4;s6;s6;s7;s8;s9s10;s1s3;s12;s4;s4;s5;s5;s2;s7;s8;s9;s10;s3;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1851888 0.2604320 0.2511267 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= 5671 NPrTT= 28756 LenC2= 5060 LenP2D= 16959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.14D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.128015655767 -572.999780504447 0.128235151320 -573.312249606328 -0.312469101881 -573.354330029280 -0.042080422952 -573.400587648562 -0.046257619282 -573.408567793441 -0.007980144879 -573.409254571566 -0.000686778126 -573.409273873692 -0.000019302126 -573.409262618593 0.000011255099 -573.409261317767 0.000001300827 -573.409263071784 -0.000001754018 -573.409263052927 0.000000018858 -573.409263103182 -0.000000050255 -573.409263106465 -0.000000003283 -573.409263106542 -0.000000000077 -573.409263106556 -0.000000000014 -573.409263107 16 5.705022344055e+02 -2.773418388495e+03 9.105080515720e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913422. 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= 12561 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= 6.29D-15 1.19D-09 XBig12= 2.15D+02 7.55D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 4.81D+01 1.74D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 1.89D-01 6.04D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 3.55D-05 7.24D-04. 42 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 8.58D-09 1.01D-05. 3 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 7.45D-13 1.12D-07. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 3.06D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 371 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.184 2.276 120.115 -12.296 -5.652 87.879 236.194 7.869 246.727 -39.786 -24.388 153.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT989.100S Wed Jul 5 08:19:22 2017 -18.72384 -14.04854 -14.02194 -9.99707 -9.93104 -9.91671 -9.90729 -9.90652 -9.90583 -9.90570 -9.90507 -9.90404 -9.90113 -0.94617 -0.89613 -0.78028 -0.76167 -0.70743 -0.67377 -0.66603 -0.63561 -0.57252 -0.54610 -0.53183 -0.52240 -0.49915 -0.45787 -0.43927 -0.42063 -0.41787 -0.40400 -0.39061 -0.38238 -0.37214 -0.36707 -0.35439 -0.34561 -0.33588 -0.31706 -0.31472 -0.30936 -0.29903 -0.29479 -0.22625 -0.22544 -0.21547 -0.19331 -0.19126 -0.03826 -0.03776 -0.01449 0.04978 0.05906 0.08751 0.09152 0.10733 0.10991 0.11719 0.12786 0.13145 0.13790 0.14213 0.14972 0.15472 0.16454 0.16553 0.17227 0.17705 0.18720 0.19803 0.21011 0.21715 0.22808 0.23620 0.25226 0.26287 0.26465 0.26858 0.28428 0.29572 0.30142 0.30955 0.31753 0.33178 0.34017 0.34872 0.35665 0.36339 0.36986 0.38019 0.38837 0.39340 0.40341 0.40914 0.41566 0.43118 0.44264 0.45271 0.47930 0.49370 0.49853 0.51154 0.52188 0.53712 0.57484 0.59553 0.60851 0.62058 0.63262 0.63991 0.65749 0.67615 0.69052 0.74023 0.75314 0.78298 0.79556 0.80422 0.82940 0.87015 0.90071 0.90583 0.91576 0.92049 0.94049 0.96503 0.98665 0.99819 1.03450 1.04043 1.06613 1.08262 1.09064 1.10638 1.11280 1.15509 1.20419 1.20737 1.22405 1.31601 1.33179 1.34124 1.45092 1.50911 1.66682 22.31840 22.39339 22.51606 22.55308 22.57261 22.60276 22.64058 22.66698 22.67460 22.77586 31.42351 31.48452 41.55209 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 N N C C C C C C C C C C H H H H H H H H H H H H H H -0.229588 -0.240832 -0.381065 -0.568038 -0.369081 0.489414 -0.412475 -0.404020 -0.225868 -0.226546 -0.242327 0.265595 -0.764322 0.197057 0.245024 0.199628 0.246777 0.276065 0.228668 0.240245 0.223947 0.225798 0.281012 0.228052 0.253854 0.206976 0.256049 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.229588 0.035233 -0.100053 -0.125957 0.077325 0.489414 -0.183807 -0.163775 -0.001921 -0.000748 -0.014275 0.265595 -0.047443 0.00000 -3.51820405e-01 -1.40532188e+00 1.14842697e+00 1.62183784e+02 2.27646421e+00 1.20114510e+02 -1.22955039e+01 -5.65170270e+00 8.78792127e+01 -18.1520 -6.6836 -0.0004 0.0004 0.0006 4.7375 16.0070 26.3660 45.2997 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 15.2881 26.0799 45.2642 52.5893 78.4302 95.8992 121.3103 237.3112 241.4301 286.0690 336.0694 359.8395 403.5952 417.3804 492.1429 534.8053 558.3834 582.4158 617.8462 622.0234 664.6922 705.5059 761.7157 802.4218 813.9682 855.3789 900.1416 918.6254 966.6661 976.8090 990.0679 994.5685 1014.7384 1026.1831 1036.5824 1039.0978 1067.2203 1098.6017 1158.7244 1171.9972 1185.9464 1187.2937 1216.3543 1261.0722 1269.6151 1287.2857 1327.2715 1354.4163 1381.3077 1382.7719 1424.9761 1440.5626 1449.9176 1466.8690 1476.1161 1484.6827 1488.7945 1508.5871 1593.5042 1615.0135 1653.5733 2877.1999 2979.7179 2992.9397 3040.5811 3061.1663 3093.1118 3102.0592 3112.5971 3117.9956 3131.6019 3143.7831 3162.1142 3389.0597 3457.5282 3.9093 5.1061 3.5241 3.5730 1.2573 2.5109 2.6548 3.6146 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