Gaussian 09 GINC-KIMIK2065 CBGUSER 000029376 EM64L-G09RevD.01 3-May-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 128.08769999999998 0 1 AuxInfo=1/0/N:10,7,8,9,4,5,6,3,2,1/E:(2,3)(5,6)/CRV:7.3,10.1/rA:26O1NNCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s4;s5;s3;s9;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9401.inp" -scrdir="/scratch/" chk=000029376.chk nprocshared=4 mem=3GB #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 000029376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 6 4 5 6 6 9 21 7 11 12 8 13 14 15 16 17 18 19 20 10 22 23 24 25 26 1.2347 1.4569 1.4608 1.407 1.3922 1.4455 1.0106 1.5147 1.0953 1.0958 1.5147 1.0971 1.0929 1.0952 1.0947 1.0944 1.0947 1.0949 1.0945 1.5148 1.0943 1.0943 1.0953 1.0953 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 6 6 9 2 2 2 7 7 11 2 2 2 8 8 13 1 1 2 4 4 4 15 15 16 5 5 5 18 18 19 3 3 3 10 10 22 9 9 9 24 24 25 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 6 9 21 21 7 11 12 11 12 12 8 13 14 13 14 14 2 3 3 15 16 17 16 17 17 18 19 20 19 20 20 10 22 23 22 23 23 24 25 26 25 26 26 115.8903 122.0525 122.0571 122.2853 121.8146 115.6343 111.4922 109.6629 108.5217 110.9517 108.7616 107.3245 111.488 108.1562 111.7876 108.9841 111.2618 104.8671 123.0887 122.0498 114.8597 111.1243 111.2958 110.3898 107.638 108.1475 108.1166 111.3697 111.3359 110.3202 107.5891 108.0871 107.998 111.4863 107.5863 107.6074 110.8128 111.0169 108.1741 113.4766 113.4796 107.2642 113.0291 104.2543 104.2569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 9 9 21 21 6 6 6 21 21 21 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 22 22 22 23 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 11 12 7 11 12 8 13 14 8 13 14 1 3 1 3 1 2 1 2 10 22 23 10 22 23 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 24 25 26 24 25 26 24 25 26 -89.9992 33.2852 150.2346 89.9998 -146.7158 -29.7663 -89.9984 29.8048 144.758 90.0026 -150.1943 -35.2411 -0.0003 179.5082 179.9987 -0.4928 0.0067 -179.5075 173.824 -5.6901 -0.0065 121.6845 -121.9644 -174.1804 -52.4894 63.8616 -58.9366 61.0129 -178.9253 178.5158 -61.5347 58.5272 60.6877 -179.3628 -59.301 -61.1465 58.9337 178.8266 179.5408 -60.379 59.5139 64.3891 -175.5307 -55.6378 -65.4075 65.4115 -179.9956 174.7906 -54.3904 60.2025 54.5586 -174.6224 -60.0295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21168 LenC2= 4130 LenP2D= 14301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.24D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00094 0.00270 0.00328 0.00454 0.00572 0.00762 0.00951 0.01378 0.02045 0.04222 0.04600 0.04851 0.04974 0.05274 0.05542 0.05591 0.05616 0.05626 0.05723 0.05755 0.05796 0.06049 0.09617 0.09978 0.10126 0.12808 0.13031 0.13740 0.15152 0.15640 0.15790 0.15898 0.15963 0.16021 0.16038 0.16171 0.16235 0.16364 0.21219 0.22267 0.22580 0.24217 0.25946 0.26387 0.28161 0.31009 0.31520 0.31731 0.33613 0.34014 0.34126 0.34171 0.34210 0.34230 0.34251 0.34281 0.34304 0.34348 0.34399 0.34596 0.34705 0.34923 0.35775 0.36257 0.39634 0.39999 0.43896 0.46525 0.53863 0.55879 0.82319 RFO step: Lambda=-6.77818887D-09. 1 2 3 0.00444734 0.00001326 0.00000000 0.00000957 0.00000071 0.00000071 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 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 2.41088 2.79647 2.78661 2.65067 2.64401 2.78009 1.92459 2.91795 2.09396 2.08336 2.92649 2.08952 2.09599 2.08505 2.09071 2.09014 2.08767 2.08715 2.09027 2.91907 2.08424 2.09332 2.09074 2.08607 2.09029 2.06026 2.05646 2.16640 2.11089 2.10843 2.06212 1.97279 1.89122 1.87072 1.92783 1.91125 1.88737 1.98647 1.87646 1.92334 1.90495 1.92771 1.83816 2.12826 2.12184 2.03309 1.91949 1.94929 1.92648 1.89283 1.89093 1.88335 1.94565 1.92713 1.93254 1.87723 1.89188 1.88743 1.97576 1.85470 1.90309 1.91939 1.92366 1.88399 1.94732 1.92405 1.92640 1.89128 1.88358 1.88962 -1.45558 0.68711 2.72016 1.69781 -2.44269 -0.40965 -1.67457 0.43748 2.43214 1.45443 -2.71670 -0.72204 -0.03702 3.10228 3.11714 -0.02674 -0.07056 3.07332 3.13570 -0.00360 -1.79070 0.31785 2.34448 1.28789 -2.88674 -0.86011 -1.08565 1.01683 3.11207 3.07535 -1.10535 0.98989 0.99860 3.10108 -1.08686 -1.05055 1.03504 3.12491 3.13657 -1.06102 1.02885 1.12358 -3.07402 -0.98414 -1.04737 1.05494 -3.14155 -3.11888 -1.01657 1.07012 1.08922 -3.09165 -1.00496 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00009 0.00004 -0.00015 0.00002 -0.00007 0.00001 -0.00005 -0.00007 -0.00001 -0.00009 0.00001 -0.00006 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00005 -0.00010 0.00004 0.00029 -0.00007 -0.00012 -0.00012 -0.00020 0.00021 0.00012 -0.00008 0.00007 0.00006 0.00008 -0.00013 -0.00003 -0.00002 0.00005 -0.00014 0.00013 0.00000 -0.00017 -0.00010 0.00014 0.00007 0.00003 0.00005 0.00013 0.00002 -0.00001 -0.00004 -0.00008 -0.00001 -0.00009 -0.00028 0.00033 0.00026 -0.00011 -0.00011 0.00011 0.00019 -0.00011 -0.00006 -0.00012 -0.00001 -0.00329 -0.00335 -0.00326 -0.00375 -0.00381 -0.00372 0.00074 0.00079 0.00082 0.00123 0.00129 0.00132 -0.00068 -0.00052 -0.00117 -0.00102 -0.00005 -0.00021 -0.00188 -0.00204 -0.00585 -0.00577 -0.00589 -0.00407 -0.00399 -0.00411 -0.00028 -0.00038 -0.00029 -0.00003 -0.00013 -0.00005 -0.00015 -0.00025 -0.00016 -0.00108 -0.00104 -0.00105 -0.00120 -0.00116 -0.00117 -0.00123 -0.00119 -0.00120 -0.00013 0.00000 0.00004 0.00011 0.00024 0.00027 0.00016 0.00028 0.00032 -0.00004 0.00000 -0.00002 0.00001 0.00003 0.00005 0.00001 0.00000 0.00001 0.00003 0.00004 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00006 -0.00004 -0.00002 0.00005 -0.00001 -0.00002 0.00007 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00005 0.00005 0.00005 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00008 -0.00006 0.00001 0.00004 -0.00004 -0.00007 -0.00004 0.00007 0.00000 0.00001 0.00002 -0.00033 -0.00037 -0.00034 -0.00005 -0.00010 -0.00007 0.00060 0.00063 0.00059 0.00031 0.00034 0.00029 -0.00016 -0.00020 0.00014 0.00009 -0.00008 -0.00003 0.00008 0.00013 -0.00027 -0.00023 -0.00026 -0.00044 -0.00039 -0.00042 0.00002 0.00002 0.00003 0.00006 0.00007 0.00008 0.00009 0.00009 0.00010 -0.00019 -0.00021 -0.00022 -0.00017 -0.00019 -0.00020 -0.00023 -0.00025 -0.00025 0.00009 0.00002 0.00007 0.00000 -0.00007 -0.00002 0.00002 -0.00005 0.00000 0.00005 0.00009 0.00002 -0.00014 0.00005 -0.00002 0.00002 -0.00005 -0.00006 0.00002 -0.00004 0.00002 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00008 0.00001 0.00005 0.00002 0.00001 0.00000 0.00005 -0.00015 0.00011 0.00025 -0.00009 -0.00006 -0.00013 -0.00022 0.00028 0.00011 -0.00010 0.00007 0.00004 0.00004 -0.00018 0.00002 0.00003 0.00005 -0.00016 0.00013 0.00003 -0.00020 -0.00012 0.00012 0.00009 0.00004 0.00008 0.00011 0.00000 0.00000 -0.00004 -0.00006 -0.00002 -0.00011 -0.00021 0.00027 0.00026 -0.00008 -0.00015 0.00004 0.00015 -0.00004 -0.00006 -0.00011 0.00002 -0.00362 -0.00372 -0.00360 -0.00380 -0.00391 -0.00379 0.00134 0.00143 0.00141 0.00154 0.00162 0.00161 -0.00084 -0.00073 -0.00104 -0.00092 -0.00013 -0.00024 -0.00180 -0.00191 -0.00612 -0.00600 -0.00615 -0.00450 -0.00438 -0.00453 -0.00026 -0.00036 -0.00026 0.00003 -0.00007 0.00003 -0.00006 -0.00016 -0.00006 -0.00127 -0.00125 -0.00127 -0.00137 -0.00135 -0.00137 -0.00146 -0.00144 -0.00146 -0.00004 0.00002 0.00011 0.00011 0.00017 0.00026 0.00018 0.00024 0.00032 2.41093 2.79656 2.78663 2.65054 2.64406 2.78006 1.92461 2.91789 2.09390 2.08338 2.92645 2.08953 2.09595 2.08502 2.09069 2.09014 2.08768 2.08716 2.09027 2.91899 2.08426 2.09337 2.09075 2.08608 2.09029 2.06031 2.05631 2.16651 2.11113 2.10833 2.06206 1.97266 1.89100 1.87100 1.92794 1.91114 1.88744 1.98651 1.87651 1.92316 1.90498 1.92774 1.83821 2.12810 2.12197 2.03311 1.91929 1.94917 1.92660 1.89292 1.89097 1.88343 1.94576 1.92714 1.93254 1.87719 1.89182 1.88742 1.97565 1.85450 1.90336 1.91965 1.92358 1.88384 1.94736 1.92420 1.92636 1.89122 1.88347 1.88963 -1.45919 0.68339 2.71656 1.69400 -2.44660 -0.41343 -1.67323 0.43891 2.43355 1.45597 -2.71508 -0.72044 -0.03786 3.10155 3.11611 -0.02767 -0.07069 3.07307 3.13391 -0.00551 -1.79682 0.31185 2.33834 1.28339 -2.89112 -0.86464 -1.08591 1.01647 3.11181 3.07538 -1.10542 0.98992 0.99854 3.10093 -1.08692 -1.05182 1.03378 3.12364 3.13520 -1.06237 1.02748 1.12212 -3.07545 -0.98560 -1.04740 1.05496 -3.14145 -3.11876 -1.01640 1.07038 1.08941 -3.09142 -1.00464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.017846 0.004447 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.427080e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 6 4 5 6 6 9 21 7 11 12 8 13 14 15 16 17 18 19 20 10 22 23 24 25 26 1.2758 1.4798 1.4746 1.4027 1.3991 1.4712 1.0184 1.5441 1.1081 1.1025 1.5486 1.1057 1.1091 1.1034 1.1064 1.1061 1.1047 1.1045 1.1061 1.5447 1.1029 1.1077 1.1064 1.1039 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 6 6 9 2 2 2 7 7 11 2 2 2 8 8 13 1 1 2 4 4 4 15 15 16 5 5 5 18 18 19 3 3 3 10 10 22 9 9 9 24 24 25 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 6 9 21 21 7 11 12 11 12 12 8 13 14 13 14 14 2 3 3 15 16 17 16 17 17 18 19 20 19 20 20 10 22 23 22 23 23 24 25 26 25 26 26 118.0441 117.8265 124.1257 120.9449 120.804 118.151 113.0324 108.3588 107.1841 110.4566 109.5065 108.1385 113.8161 107.5135 110.1991 109.1458 110.4495 105.319 121.9402 121.5723 116.4873 109.9785 111.686 110.3793 108.4514 108.342 107.9079 111.4772 110.4165 110.7267 107.5575 108.3967 108.1419 113.2028 106.2667 109.039 109.9729 110.2175 107.9448 111.573 110.2399 110.3749 108.3625 107.9213 108.2671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 9 9 21 21 6 6 6 21 21 21 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 22 22 22 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 7 11 12 7 11 12 8 13 14 8 13 14 1 3 1 3 1 2 1 2 10 22 23 10 22 23 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 24 25 26 24 25 26 24 25 -83.3983 39.3686 155.8536 97.2771 -139.956 -23.471 -95.9457 25.0659 139.3515 83.3328 -155.6557 -41.3701 -2.1209 177.7475 178.5992 -1.5324 -4.0429 176.0882 179.6626 -0.2064 -102.5998 18.2115 134.3291 73.7907 -165.3981 -49.2805 -62.2029 58.2603 178.3086 176.2047 -63.332 56.7163 57.2157 177.6789 -62.2728 -60.1922 59.3032 179.0444 179.7124 -60.7922 58.949 64.3763 -176.1283 -56.387 -60.0097 60.4438 -179.9976 -178.6985 -58.2451 61.3135 62.4079 -177.1387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 128.08769999999998 AuxInfo=1/0/N:10,7,8,9,4,5,6,3,2,1/E:(2,3)(5,6)/CRV:7.3,10.1/rA:26O1NNCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s4;s5;s3;s9;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323959 0.000000 2.299344 2.358932 0.000000 2.861245 1.456947 3.726603 0.000000 3.650086 1.460791 2.767691 2.472902 0.000000 1.234707 1.406952 1.392178 2.505576 2.509013 0.000000 3.514355 2.456433 4.493460 1.514700 3.276357 3.319336 0.000000 4.408756 2.459500 3.395651 3.276632 1.514674 3.322527 4.426869 0.000000 2.824936 3.719829 1.445506 4.983758 4.206298 2.485446 5.674108 4.711463 0.000000 2.378128 4.159763 2.447046 5.114874 5.057499 2.753783 5.718446 5.636007 1.514771 0.000000 3.823115 2.096710 4.412820 1.095268 2.567633 3.340373 2.163419 2.989322 5.745510 6.006496 0.000000 2.527500 2.082737 3.966884 1.095803 3.338424 2.619488 2.136069 3.921889 5.030011 4.870860 1.764991 0.000000 4.367817 2.082406 3.759328 2.526138 1.097128 3.341491 2.966893 2.139885 5.192974 5.977872 2.396701 3.570784 0.000000 3.911086 2.124503 2.476182 3.344208 1.092911 2.702577 3.895708 2.165477 3.806475 4.872196 3.605428 4.179185 1.735929 0.000000 3.087510 2.724228 4.282138 2.165526 3.739077 3.130774 1.095204 5.012890 5.269357 5.144002 3.077977 2.489642 3.627281 4.139244 0.000000 4.221586 2.742489 4.708481 2.167308 3.078267 3.763477 1.094738 4.341503 5.966643 6.239404 2.529861 3.059813 2.477220 3.561882 1.767625 0.000000 4.277904 3.402176 5.508917 2.155724 4.209691 4.259882 1.094408 5.203289 6.657308 6.570023 2.497245 2.469331 3.792649 4.920095 1.773089 1.772364 0.000000 4.186827 2.746883 2.968275 3.765181 2.168165 3.152884 5.033108 1.094686 4.091820 5.051400 3.660545 4.184266 3.063606 2.552359 5.463290 5.095877 5.849794 0.000000 4.647415 2.729544 4.129168 3.067582 2.167923 3.743055 4.338225 1.094920 5.439233 6.161812 2.481434 3.598921 2.494632 3.079273 5.075179 4.376315 4.922220 1.766802 0.000000 5.419296 3.405087 4.140872 4.197462 2.154861 4.274193 5.189033 1.094454 5.402623 6.485436 3.803779 4.939426 2.473702 2.481873 5.818447 4.908363 5.953668 1.772029 1.771218 0.000000 3.205760 2.552989 1.010612 4.008405 2.381951 2.107820 4.806090 2.857810 2.091607 3.363599 4.503563 4.445519 3.393652 1.863030 4.759862 4.825264 5.848745 2.451342 3.773405 3.403696 0.000000 3.575118 4.298375 2.059855 5.594643 4.612978 3.180012 6.470563 4.782136 1.094350 2.161051 6.225522 5.608237 5.672254 4.238618 6.178637 6.759547 7.438268 3.965380 5.514328 5.397478 2.379059 0.000000 3.577952 4.304193 2.060110 5.603882 4.617177 3.181841 6.082405 5.282016 1.094331 2.163587 6.394425 5.778313 5.514263 3.986837 5.594250 6.233954 7.111232 4.762268 6.121363 5.837565 2.445708 1.772633 0.000000 2.204133 4.133948 2.801264 4.928287 5.154566 2.790245 5.254310 5.983340 2.194599 1.095343 5.927659 4.698190 5.939193 4.970629 4.518257 5.788694 6.071036 5.574977 6.480566 6.851306 3.762303 3.094862 2.520935 0.000000 2.204093 4.129130 2.801314 4.919701 5.150812 2.790234 5.714540 5.532833 2.194599 1.095295 5.741157 4.483926 6.090847 5.180395 5.247231 6.369280 6.464956 4.889521 5.892460 6.467893 3.717217 2.516848 3.096583 1.827049 0.000000 3.441661 5.245207 3.368915 6.211424 6.075044 3.842465 6.781541 6.594780 2.118706 1.098505 7.100425 5.935579 7.014063 5.803570 6.151832 7.291736 7.621246 5.929221 7.156760 7.393875 4.181712 2.459991 2.461860 1.731770 1.731764 0.000000 1.8437966 0.8913115 0.6628299 -9.91881 -9.91823 -9.88930 -9.87331 -9.85709 -0.95281 -0.85263 -0.82748 -0.70401 -0.68455 -0.65277 -0.58440 -0.57944 -0.54588 -0.50559 -0.47912 -0.44212 -0.41468 -0.41251 -0.39929 -0.38353 -0.37464 -0.35172 -0.34233 -0.33724 -0.32718 -0.32064 -0.31955 -0.30963 -0.30451 -0.29795 -0.28963 -0.19090 -0.18120 -0.17916 0.03374 0.05256 0.09107 0.10236 0.10413 0.11014 0.11615 0.12258 0.12648 0.14159 0.15610 0.16025 0.16368 0.17666 0.18338 0.18791 0.19212 0.19697 0.20331 0.21100 0.21382 0.21985 0.22869 0.24288 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.69844 -14.00402 -13.99929 -10.00079 -9.93355 -9.91881 -9.91823 -9.88930 -9.87331 -9.85709 -0.95281 -0.85263 -0.82748 -0.70401 -0.68455 -0.65277 -0.58440 -0.57944 -0.54588 -0.50559 -0.47912 -0.44212 -0.41468 -0.41251 -0.39929 -0.38353 -0.37464 -0.35172 -0.34233 -0.33724 -0.32718 -0.32064 -0.31955 -0.30963 -0.30451 -0.29795 -0.28963 -0.19090 -0.18120 -0.17916 0.03374 0.05256 0.09107 0.10236 0.10413 0.11014 0.11615 0.12258 0.12648 0.14159 0.15610 0.16025 0.16368 0.17666 0.18338 0.18791 0.19212 0.19697 0.20331 0.21100 0.21382 0.21985 0.22869 0.24288 0.24749 0.26402 0.27125 0.27622 0.28738 0.29627 0.30199 0.30893 0.31553 0.33100 0.35197 0.37533 0.38768 0.40288 0.42020 0.43627 0.44010 0.46005 0.46966 0.50308 0.52042 0.52529 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0.00230 0.01354 -0.02109 0.00858 -0.03052 0.02744 0.00013 0.02325 -0.00605 -0.03008 -0.01048 0.00604 -0.02991 0.01607 0.00649 0.02972 0.05273 0.06884 0.02583 -0.05175 -0.05025 -0.02750 0.01838 0.01037 -0.03613 0.05316 0.02112 0.00356 0.00493 0.02418 -0.06344 -0.01778 0.04192 0.07104 -0.02947 -0.14565 -0.04123 0.00459 -0.02381 -0.04525 -0.01668 -0.01455 -0.12474 -0.06720 -0.05743 0.01991 -0.09737 -0.09794 0.02103 0.01256 -0.01539 0.00781 -0.08143 0.07551 -0.02933 -0.10181 -0.02596 -0.03310 -0.05517 -0.03396 -0.00766 0.12547 -0.02188 -0.05202 -0.01274 0.64539 -0.61457 -0.18265 -0.31491 0.65592 -0.00436 0.26584 0.38637 -0.03844 -0.09397 0.61390 -0.22251 0.32994 0.39460 0.22467 0.01083 0.00593 0.00819 0.01205 -0.00047 -0.00196 0.00498 0.00135 0.00631 0.00512 -0.00041 0.00135 0.00020 0.00109 0.00096 -0.00012 0.00089 0.00059 0.00031 0.00263 -0.00228 -0.01471 0.00579 0.00394 -0.00307 0.01018 0.01082 -0.00957 0.02340 -0.01387 0.00185 -0.01387 -0.01585 -0.03638 -0.01870 0.03800 0.00356 -0.00072 0.03237 -0.03649 0.00978 -0.06319 -0.00961 -0.00467 0.03491 0.15932 0.14242 -0.03378 0.10851 0.10835 -0.02852 0.10864 0.01946 0.00269 -0.01759 -0.15511 -0.01376 0.04239 -0.05371 0.04563 -0.02041 0.20357 0.10363 -0.25087 0.12094 0.34018 0.03135 0.47021 0.90005 1.21234 0.46122 -0.84340 -0.88773 -0.45107 0.43466 -0.06934 -0.27663 0.21138 0.07894 -0.07663 -0.06384 -0.03780 -0.40458 -0.21192 0.31569 0.62388 0.17027 -1.32089 0.01563 -0.23804 0.04847 -0.21353 -0.01184 -0.29159 -2.07120 -0.53299 -0.30474 -0.10890 -0.58278 0.10625 0.33306 0.02999 0.66491 0.04642 0.50496 -1.09644 -0.29297 0.65645 -0.69241 0.42094 -0.05360 0.51839 -0.29107 0.13933 0.01673 0.44418 -0.00951 -0.71883 1.16616 0.13550 0.87530 -2.02051 -0.25068 -0.50295 -1.16962 0.25661 1.02606 -1.36673 0.59077 -0.58508 -1.14450 -0.20350 -0.07454 -0.05230 -0.02600 -0.03254 0.01376 0.02173 -0.09309 -0.04217 -0.06564 0.00504 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.13241 0.85927 0.96433 0.84498 1.27024 1.07262 1.08317 0.38899 0.28189 0.39122 1.15911 0.83117 0.81314 0.67991 0.94130 0.99141 1.17220 0.05593 0.12425 0.37796 1.15905 0.83129 0.81646 0.68934 0.96181 0.99699 1.18831 0.11323 0.18452 0.46533 1.17427 0.81429 0.73600 0.60318 0.86730 0.87454 0.91750 0.12047 0.10927 0.14716 1.17426 0.81427 0.73428 0.61623 0.93799 0.82062 0.90283 0.21371 0.07397 0.13130 1.17443 0.81450 0.78919 0.09862 0.85990 0.85995 0.80291 0.04596 0.07344 0.14956 1.17422 0.81434 0.72938 0.65792 0.92930 0.90371 0.89478 0.23023 0.17111 0.15966 1.17421 0.81434 0.72858 0.65560 0.92980 0.89884 0.90066 0.23150 0.16165 0.16013 1.17428 0.81430 0.73734 0.58692 0.76994 0.93587 0.95000 0.07280 0.13781 0.17863 1.17421 0.81429 0.72955 0.67166 0.91146 0.87693 0.93250 0.19175 0.12266 0.23517 0.52149 0.27303 0.51386 0.23135 0.51978 0.24889 0.52373 0.26712 0.51199 0.23694 0.51593 0.28166 0.51430 0.27243 0.51419 0.26185 0.51380 0.25994 0.51410 0.27104 0.50543 0.19643 0.52298 0.27048 0.52292 0.26622 0.51134 0.24394 0.51135 0.24400 0.51824 0.28748 -1.8196 -3.4686 -1.2529 4.1124 -58.7314 -62.7899 -63.3742 -3.2935 -1.8036 0.3271 2.9004 -1.1581 -1.7423 -3.2935 -1.8036 0.3271 -1.9024 -5.0166 2.3791 -2.3158 -2.7076 0.7191 1.2114 0.1845 -4.8841 -3.3592 -1562.1759 -730.8379 -186.6901 -6.9998 -10.4478 -10.3226 11.4918 -3.0742 10.6726 -377.6935 -288.7133 -153.8736 6.8780 -6.0327 0.1486 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 0 128.08769999999998 AuxInfo=1/0/N:10,7,8,9,4,5,6,3,2,1/E:(2,3)(5,6)/CRV:7.3,10.1/rA:26O1NNCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s4;s5;s3;s9;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342764 0.000000 2.335468 2.382375 0.000000 2.777952 1.479829 3.733741 0.000000 3.707134 1.474610 2.854333 2.533035 0.000000 1.275782 1.402676 1.399149 2.468860 2.542196 0.000000 3.554626 2.522341 4.600764 1.544110 3.316778 3.391943 0.000000 4.502455 2.533182 3.411523 3.451421 1.548634 3.362660 4.563911 0.000000 2.830219 3.750222 1.471160 4.966217 4.320900 2.497762 5.749681 4.783265 0.000000 3.742286 4.610329 2.518154 5.807635 5.061553 3.469095 6.249151 5.782641 1.544705 0.000000 3.716566 2.109660 4.417386 1.108075 2.654183 3.287935 2.192733 3.189210 5.735152 6.681920 0.000000 2.326492 2.090295 3.883501 1.102466 3.398383 2.510850 2.176366 4.127341 4.898125 5.847673 1.789937 0.000000 4.408361 2.092474 3.875608 2.566753 1.105725 3.379568 2.973130 2.178099 5.329977 5.945654 2.475011 3.617509 0.000000 3.988319 2.129354 2.629011 3.372219 1.109148 2.758812 3.887533 2.197434 3.984719 4.451761 3.683931 4.194789 1.760925 0.000000 3.183097 2.804142 4.413126 2.183091 3.781651 3.244639 1.103361 5.147411 5.357771 5.668857 3.103239 2.495744 3.638668 4.119340 0.000000 4.299695 2.801628 4.856899 2.206997 3.095647 3.858272 1.106358 4.425323 6.099645 6.472021 2.579382 3.107901 2.462281 3.536835 1.792803 0.000000 4.296755 3.470424 5.606711 2.190230 4.260306 4.323483 1.106055 5.360742 6.718414 7.258887 2.517495 2.535819 3.805798 4.926933 1.791324 1.788834 0.000000 4.300972 2.827219 2.930201 3.941920 2.207153 3.192485 5.184936 1.104747 4.126599 5.262729 3.847064 4.396186 3.107800 2.586773 5.615951 5.193348 6.025357 0.000000 4.714137 2.804166 4.107254 3.277670 2.193504 3.760092 4.517640 1.104473 5.462454 6.586598 2.711024 3.862194 2.526170 3.112402 5.254149 4.495285 5.127320 1.782269 0.000000 5.528928 3.479953 4.203846 4.368200 2.198695 4.335265 5.302489 1.106124 5.528477 6.388605 4.020179 5.145173 2.519772 2.525423 5.923492 4.963148 6.089661 1.793120 1.790019 0.000000 3.247995 2.574593 1.018449 4.046512 2.469471 2.110523 4.897925 2.869675 2.148333 2.943673 4.562770 4.418441 3.516347 2.019913 4.851904 4.943641 5.942771 2.393698 3.760266 3.467700 0.000000 2.340828 3.918654 2.071178 4.888950 4.802157 2.528841 5.694376 5.287099 1.102933 2.183223 5.714117 4.581154 5.769509 4.665435 5.235107 6.230376 6.556316 4.653382 5.790080 6.162512 2.979563 0.000000 3.700298 4.428360 2.110596 5.704062 4.801066 3.287127 6.638815 4.936365 1.107736 2.189947 6.342379 5.635686 5.875508 4.465253 6.348047 6.956213 7.602811 4.088928 5.629262 5.594649 2.454807 1.787845 0.000000 4.492113 4.858688 2.811174 6.172994 4.988446 3.941531 6.571346 5.668782 2.206112 1.106370 6.967652 6.390819 5.837905 4.189375 6.073780 6.613797 7.637047 5.185624 6.595417 6.097237 2.846187 3.112279 2.568544 0.000000 3.457665 4.424995 2.792952 5.452099 5.024405 3.348706 5.652433 5.998222 2.187360 1.103900 6.422896 5.494437 5.772942 4.446793 4.937930 5.892566 6.628649 5.652636 6.749606 6.648941 3.330898 2.514469 3.104396 1.792248 0.000000 4.460844 5.619286 3.464829 6.765191 6.130794 4.388598 7.218446 6.768910 2.190757 1.106134 7.656417 6.693345 7.036743 5.541422 6.576270 7.504256 8.189851 6.158356 7.548026 7.380453 3.926594 2.537325 2.519581 1.789060 1.790979 0.000000 1.7028697 0.7990547 0.6290731 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21168 LenC2= 4103 LenP2D= 14119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.99D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -460.125848519952 -460.065556879959 0.060291639993 -460.332527506729 -0.266970626770 -460.335219274783 -0.002691768054 -460.395513493893 -0.060294219111 -460.448933426578 -0.053419932685 -460.449616629913 -0.000683203335 -460.449709999588 -0.000093369675 -460.449720005611 -0.000010006023 -460.449875487325 -0.000155481714 -460.449875348969 0.000000138356 -460.449875692335 -0.000000343366 -460.449875771737 -0.000000079402 -460.449875781455 -0.000000009718 -460.449875781795 -0.000000000340 -460.449875781822 -0.000000000027 -460.449875781819 0.000000000003 -460.449875782 17 4.588720537398e+02 -2.246601029807e+03 7.406835494741e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.15875718e-01 -1.36463680e+00 -4.92923284e-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 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013338690 0.047129933 0.019967687 0.007067391 -0.010154089 -0.006397422 -0.013072299 -0.003195960 0.000055647 0.011209043 0.008456082 0.006216590 -0.006465167 0.005374272 -0.000829601 -0.026926780 -0.033767728 -0.011187920 -0.005411796 0.006968190 -0.006711032 -0.000640468 -0.011787036 0.004050654 -0.001235424 0.001956507 0.000242552 0.041946478 0.004610391 0.000578451 -0.004873784 -0.005025210 0.002631163 0.003322612 0.002148226 0.004894422 -0.005678877 0.001616651 -0.003410194 0.004716915 -0.001736307 -0.006807799 0.004880932 0.002363191 -0.000062250 -0.003895598 -0.003356131 -0.005962105 -0.005852256 0.005650375 0.001233761 0.005703980 -0.001436756 0.003277880 -0.003669174 0.002372677 0.004078616 -0.003406812 -0.007902775 -0.001248757 -0.005199238 -0.003461855 -0.001037713 0.008740770 -0.005905421 0.004989379 0.008620676 -0.000000801 -0.007986719 -0.004447877 0.000666119 0.004107297 -0.004687743 0.003411865 -0.002068002 0.012593184 -0.004994409 -0.002614586 0.047129933 0.010527670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -460.481624719087 -460.481691676171 -0.000066957083 -460.481691307115 0.000000369056 -460.481761498233 -0.000070191119 -460.481761562163 -0.000000063930 -460.481761662898 -0.000000100735 -460.481761724485 -0.000000061588 -460.481761731233 -0.000000006748 -460.481761731437 -0.000000000204 -460.481761731450 -0.000000000014 -460.481761731 10 4.581371510681e+02 -2.213514326209e+03 7.245112509865e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 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 O O O O O O O O O O O O O O O O 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 -18.704513 -14.012304 -14.006923 -10.003622 -9.942550 -9.921918 -9.921101 -9.896437 -9.881250 -9.879766 -0.935252 -0.842545 -0.821020 -0.697582 -0.681438 -0.654381 -0.585917 -0.577780 -0.543169 -0.514527 -0.473456 -0.440136 -0.411194 -0.403277 -0.386819 -0.381230 -0.376271 -0.356777 -0.347905 -0.337168 -0.332843 -0.323668 -0.318998 -0.314224 -0.309136 -0.296042 -0.293081 -0.195480 -0.193040 -0.183623 0.024933 0.049054 0.087089 0.096359 0.100804 0.105782 0.110912 0.112941 0.122874 0.138442 0.146205 0.155303 0.160244 0.169098 0.173401 0.177273 0.177743 0.184004 0.184975 0.193390 0.208298 0.212144 0.214968 0.233496 0.246211 0.256570 0.260910 0.266634 0.270515 0.286364 0.295222 0.297419 0.307696 0.313895 0.330117 0.356541 0.375193 0.392819 0.403747 0.406771 0.420675 0.442123 0.449080 0.470424 0.504614 0.513799 0.520325 0.624997 0.628599 0.656716 0.691296 0.722489 0.763689 0.798558 0.838109 0.861850 0.880462 0.880912 0.890207 0.935500 0.950563 0.976174 0.987281 1.006972 1.050969 1.053818 1.070279 1.083803 1.088362 1.100418 1.106480 1.115482 1.123140 1.143172 1.158218 1.169151 1.218739 1.321735 1.419545 1.440205 1.483543 1.718628 22.384949 22.499863 22.529924 22.542010 22.617603 22.631506 22.646621 31.497176 31.527706 41.586058 29.118188 22.046923 22.046353 15.960653 15.959459 15.959715 15.959304 15.957263 15.957443 15.957343 2.279856 2.138786 1.942266 1.433894 1.496433 1.509096 1.515901 1.405351 1.475771 1.480518 1.337585 1.203876 1.145794 1.178510 1.138774 1.113092 1.102020 1.293222 1.251480 1.426658 1.346859 1.306010 1.438447 1.244464 1.262450 1.126354 1.298429 1.986296 2.317002 1.950738 2.205133 1.255967 1.047013 1.470764 1.218417 1.235843 1.386772 1.063709 1.168136 1.318323 1.237253 1.079920 0.915192 0.852615 1.179121 1.308759 0.986768 1.238391 1.056739 1.327218 1.270973 1.190886 1.313228 1.503536 1.139805 1.270648 1.330242 1.727750 1.360655 1.385319 1.372898 1.707626 1.447258 1.785395 2.060878 1.818363 2.292988 1.929576 2.097023 2.614104 2.315291 2.211201 2.327136 2.188084 2.261506 1.713716 2.907217 2.524200 2.352628 2.153968 2.174770 2.423852 2.502547 2.660370 2.702453 2.759788 2.949006 2.875527 3.008895 2.986132 2.822199 2.928083 2.972637 2.882195 2.574791 2.655393 2.558298 2.650837 2.565421 2.641011 2.623693 2.557440 2.649875 2.669678 2.658011 2.657692 2.972263 2.870804 2.870454 3.476089 3.917626 5.163944 57.396217 57.407761 57.409529 57.408904 57.378480 57.379379 57.382218 80.072652 80.074099 105.844971 4.581371510681D+02 PT3719.100S Wed May 3 07:00:25 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 O N N C C C C C C C H H H H H H H H H H H H H H H H -0.289115 -0.146397 -0.406313 -0.363960 -0.419465 0.331528 -0.664665 -0.655311 -0.357890 -0.660181 0.205480 0.254786 0.231332 0.209154 0.251064 0.202406 0.213269 0.223962 0.226258 0.214862 0.298144 0.206540 0.210864 0.244722 0.244652 0.194274 0.00000 -9.92192 -9.92110 -9.89644 -9.88125 -9.87977 -0.93525 -0.84254 -0.82102 -0.69758 -0.68144 -0.65438 -0.58592 -0.57778 -0.54317 -0.51453 -0.47346 -0.44014 -0.41119 -0.40328 -0.38682 -0.38123 -0.37627 -0.35678 -0.34791 -0.33717 -0.33284 -0.32367 -0.31900 -0.31422 -0.30914 -0.29604 -0.29308 -0.19548 -0.19304 -0.18362 0.02493 0.04905 0.08709 0.09636 0.10080 0.10578 0.11091 0.11294 0.12287 0.13844 0.14621 0.15530 0.16024 0.16910 0.17340 0.17727 0.17774 0.18400 0.18497 0.19339 0.20830 0.21214 0.21497 0.23350 0.24621 0.25657 0.26091 0.26663 0.27051 0.28636 0.29522 0.29742 0.30770 0.31390 0.33012 0.35654 0.37519 0.39282 0.40375 0.40677 0.42067 0.44212 0.44908 0.47042 0.50461 0.51380 0.52032 0.62500 0.62860 0.65672 0.69130 0.72249 0.76369 0.79856 0.83811 0.86185 0.88046 0.88091 0.89021 0.93550 0.95056 0.97617 0.98728 1.00697 1.05097 1.05382 1.07028 1.08380 1.08836 1.10042 1.10648 1.11548 1.12314 1.14317 1.15822 1.16915 1.21874 1.32174 1.41955 1.44020 1.48354 1.71863 22.38495 22.49986 22.52992 22.54201 22.61760 22.63151 22.64662 31.49718 31.52771 41.58606 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.70451 -14.01230 -14.00692 -10.00362 -9.94255 -9.92192 -9.92110 -9.89644 -9.88125 -9.87977 -0.93525 -0.84254 -0.82102 -0.69758 -0.68144 -0.65438 -0.58592 -0.57778 -0.54317 -0.51453 -0.47346 -0.44014 -0.41119 -0.40328 -0.38682 -0.38123 -0.37627 -0.35678 -0.34791 -0.33717 -0.33284 -0.32367 -0.31900 -0.31422 -0.30914 -0.29604 -0.29308 -0.19548 -0.19304 -0.18362 0.02493 0.04905 0.08709 0.09636 0.10080 0.10578 0.11091 0.11294 0.12287 0.13844 0.14621 0.15530 0.16024 0.16910 0.17340 0.17727 0.17774 0.18400 0.18497 0.19339 0.20830 0.21214 0.21497 0.23350 0.24621 0.25657 0.26091 0.26663 0.27051 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-0.00966 -0.00241 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.13249 0.85925 0.96722 0.85871 1.27012 1.05811 1.06029 0.45138 0.32032 0.35418 1.15915 0.83118 0.81413 0.68498 0.94188 1.04802 1.09958 0.07328 0.22525 0.27701 1.15911 0.83126 0.81711 0.70587 0.94884 1.05037 1.12300 0.12221 0.27168 0.38260 1.17433 0.81429 0.73424 0.62131 0.84654 0.86552 0.91750 0.11029 0.10156 0.16355 1.17432 0.81432 0.73251 0.63065 0.94218 0.82998 0.85973 0.21494 0.06554 0.13029 1.17449 0.81452 0.79010 0.12289 0.84963 0.83269 0.81239 0.07457 0.08487 0.12966 1.17427 0.81438 0.72777 0.67139 0.92329 0.88664 0.89321 0.23003 0.15974 0.17534 1.17426 0.81438 0.72679 0.67389 0.92404 0.86819 0.91170 0.23296 0.12821 0.19636 1.17431 0.81434 0.73236 0.61673 0.75996 0.94819 0.92382 0.04680 0.18513 0.13683 1.17427 0.81438 0.72836 0.66842 0.90591 0.91359 0.88152 0.19660 0.21074 0.15683 0.51658 0.28407 0.50814 0.22882 0.51521 0.25695 0.51617 0.27846 0.50885 0.24526 0.51146 0.28919 0.50926 0.27789 0.51033 0.26698 0.50954 0.26417 0.50892 0.27694 0.50038 0.20391 0.50687 0.23225 0.51566 0.28091 0.51104 0.29184 0.50912 0.25372 0.50930 0.27790 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N C C C C C C C H H H H H H H H H H H H H H H H -0.332080 -0.154463 -0.412033 -0.349126 -0.394465 0.314191 -0.656046 -0.650777 -0.338471 -0.650618 0.199354 0.263032 0.227835 0.205372 0.245890 0.199346 0.212850 0.222687 0.226282 0.214142 0.295715 0.260880 0.203429 0.197118 0.237158 0.212799 0.00000 -4.73008075e-01 -1.24565271e+00 -1.05405325e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2023 -3.1661 -2.6791 4.3183 -55.4863 -63.6623 -66.5769 -2.4520 -1.5749 -1.2819 6.4222 -1.7538 -4.6684 -2.4520 -1.5749 -1.2819 14.6043 -2.0877 -27.8923 0.4788 -0.0861 -2.9178 -1.0217 -5.0679 -14.2473 -4.2745 -1620.6863 -719.8262 -281.6298 32.2308 28.2999 27.4407 -42.5861 18.1077 -46.1270 -392.3086 -324.6345 -170.9199 -8.1347 -0.2494 7.5507 0 -460.4817617 8.111E-9 8.284E-6 4.7747448,-1.3039153,-3.4708295,-1.8230161,-1.1708881,-0.9530731 C01 [X(C7H16N2O1)] -0.4730081 -1.2456527 -1.0540532 @ -0.000002017 0.000008070 0.000002940 0.000018846 0.000025386 -0.000038194 0.000002138 -0.000005880 0.000001953 -0.000009631 -0.000000293 0.000016022 -0.000012485 -0.000025650 0.000015150 -0.000011789 -0.000008374 0.000001060 0.000001627 -0.000000841 -0.000000148 0.000001893 0.000007625 0.000003283 0.000013310 0.000011269 -0.000014149 -0.000002514 0.000003333 -0.000002462 0.000000385 0.000000833 -0.000003747 -0.000001405 0.000002708 0.000001393 0.000003866 -0.000000126 -0.000005871 0.000006035 0.000000342 0.000009575 0.000000013 -0.000002618 -0.000001719 0.000001321 -0.000002782 0.000000251 -0.000000655 0.000000502 -0.000003689 0.000001253 -0.000003200 -0.000000722 0.000001856 0.000000202 0.000006117 -0.000004780 -0.000001068 0.000006418 -0.000005341 -0.000001163 -0.000000661 0.000006076 0.000002777 0.000003696 -0.000006164 -0.000000847 0.000004194 0.000002196 -0.000003676 0.000001403 -0.000003267 -0.000005503 -0.000000418 -0.000000767 -0.000001028 -0.000001676 128.08769999999998 AuxInfo=1/0/N:10,7,8,9,4,5,6,3,2,1/E:(2,3)(5,6)/CRV:7.3,10.1/rA:26O1NNCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s4;s5;s3;s9;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000029376 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:10,7,8,9,4,5,6,3,2,1/E:(2,3)(5,6)/CRV:7.3,10.1/rA:26O1NNCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s4;s5;s3;s9;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13941.inp" -scrdir="/scratch/" chk=000029376-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000144 0.000046 0.123295 0.033964 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.620274e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 570.3841527431 132 304 132 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:10,7,8,9,4,5,6,3,2,1/E:(2,3)(5,6)/CRV:7.3,10.1/rA:26O1NNCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s4;s5;s3;s9;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342765 0.000000 2.335468 2.382376 0.000000 2.777952 1.479829 3.733741 0.000000 3.707134 1.474610 2.854333 2.533036 0.000000 1.275783 1.402676 1.399150 2.468859 2.542196 0.000000 3.554627 2.522342 4.600765 1.544110 3.316779 3.391942 0.000000 4.502455 2.533181 3.411523 3.451421 1.548634 3.362660 4.563912 0.000000 2.830219 3.750222 1.471159 4.966217 4.320900 2.497762 5.749682 4.783264 0.000000 3.742285 4.610329 2.518153 5.807634 5.061553 3.469095 6.249151 5.782640 1.544705 0.000000 3.716567 2.109659 4.417386 1.108075 2.654184 3.287935 2.192733 3.189210 5.735152 6.681920 0.000000 2.326493 2.090295 3.883502 1.102466 3.398384 2.510850 2.176365 4.127341 4.898126 5.847672 1.789937 0.000000 4.408361 2.092473 3.875608 2.566753 1.105725 3.379567 2.973130 2.178099 5.329977 5.945653 2.475010 3.617509 0.000000 3.988319 2.129353 2.629011 3.372218 1.109147 2.758811 3.887532 2.197434 3.984719 4.451760 3.683931 4.194788 1.760924 0.000000 3.183097 2.804142 4.413126 2.183091 3.781652 3.244638 1.103361 5.147412 5.357771 5.668856 3.103239 2.495743 3.638668 4.119340 0.000000 4.299696 2.801628 4.856899 2.206996 3.095647 3.858271 1.106358 4.425323 6.099645 6.472021 2.579382 3.107901 2.462280 3.536835 1.792804 0.000000 4.296755 3.470424 5.606712 2.190231 4.260307 4.323482 1.106055 5.360743 6.718415 7.258888 2.517496 2.535819 3.805798 4.926933 1.791324 1.788834 0.000000 4.300972 2.827219 2.930202 3.941920 2.207153 3.192486 5.184937 1.104747 4.126598 5.262729 3.847064 4.396186 3.107800 2.586774 5.615951 5.193348 6.025357 0.000000 4.714137 2.804165 4.107255 3.277670 2.193504 3.760091 4.517641 1.104473 5.462453 6.586598 2.711024 3.862194 2.526170 3.112402 5.254149 4.495285 5.127320 1.782269 0.000000 5.528928 3.479953 4.203846 4.368200 2.198695 4.335264 5.302489 1.106124 5.528477 6.388605 4.020179 5.145174 2.519773 2.525423 5.923492 4.963148 6.089661 1.793120 1.790019 0.000000 3.247996 2.574593 1.018449 4.046512 2.469471 2.110524 4.897926 2.869674 2.148334 2.943673 4.562770 4.418442 3.516346 2.019912 4.851904 4.943641 5.942771 2.393697 3.760266 3.467699 0.000000 2.340828 3.918655 2.071178 4.888950 4.802157 2.528842 5.694376 5.287099 1.102933 2.183223 5.714117 4.581154 5.769509 4.665435 5.235107 6.230376 6.556317 4.653382 5.790080 6.162512 2.979563 0.000000 3.700298 4.428361 2.110596 5.704062 4.801065 3.287128 6.638815 4.936364 1.107736 2.189946 6.342379 5.635686 5.875508 4.465253 6.348047 6.956213 7.602811 4.088928 5.629262 5.594649 2.454807 1.787845 0.000000 4.492112 4.858688 2.811173 6.172994 4.988445 3.941531 6.571346 5.668781 2.206112 1.106370 6.967651 6.390819 5.837904 4.189374 6.073780 6.613797 7.637047 5.185623 6.595416 6.097236 2.846187 3.112279 2.568543 0.000000 3.457665 4.424996 2.792952 5.452099 5.024405 3.348706 5.652433 5.998222 2.187361 1.103901 6.422896 5.494437 5.772942 4.446792 4.937929 5.892566 6.628649 5.652636 6.749605 6.648941 3.330899 2.514469 3.104396 1.792249 0.000000 4.460843 5.619286 3.464828 6.765191 6.130794 4.388598 7.218445 6.768909 2.190757 1.106134 7.656417 6.693345 7.036743 5.541421 6.576269 7.504256 8.189851 6.158356 7.548026 7.380452 3.926594 2.537325 2.519580 1.789060 1.790979 0.000000 C7H16N2O 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 0 128.08769999999998 AuxInfo=1/0/N:10,7,8,9,4,5,6,3,2,1/E:(2,3)(5,6)/CRV:7.3,10.1/rA:26O1NNCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s4;s5;s3;s9;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s3;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7028695 0.7990547 0.6290731 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= 4278 NPrTT= 21168 LenC2= 4103 LenP2D= 14119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.99D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -460.177869032273 -460.096288824252 0.081580208020 -460.360356627805 -0.264067803552 -460.355183837114 0.005172790691 -460.436368101643 -0.081184264529 -460.480613824392 -0.044245722750 -460.481511537217 -0.000897712824 -460.481665929198 -0.000154391981 -460.481684358520 -0.000018429322 -460.481747490610 -0.000063132090 -460.481747224816 0.000000265794 -460.481747689631 -0.000000464816 -460.481747720725 -0.000000031093 -460.481747736219 -0.000000015494 -460.481747736350 -0.000000000131 -460.481747736362 -0.000000000012 -460.481747736361 0.000000000001 -460.481747736 17 4.581372672207e+02 -2.213514531713e+03 7.245113640124e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 402653184 MDV= 364049472 LenX= 364049472 LenY= 364031607 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714870. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.54D-15 1.23D-09 XBig12= 1.08D+02 5.49D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 4.21D+01 2.25D+00. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 7.33D-02 2.24D-02. 78 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 1.44D-05 4.54D-04. 32 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 6.96D-10 4.29D-06. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 2.72D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 347 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.768 1.336 95.309 -1.512 4.192 75.890 163.837 -0.140 159.442 -5.456 21.617 122.158 (Enter /mnt/data/applications/G09/g09/l716.exe) PT757.800S Wed May 3 07:03:39 2017 -18.70451 -14.01228 -14.00692 -10.00362 -9.94255 -9.92192 -9.92109 -9.89644 -9.88125 -9.87976 -0.93525 -0.84254 -0.82102 -0.69758 -0.68144 -0.65438 -0.58592 -0.57778 -0.54317 -0.51453 -0.47346 -0.44013 -0.41120 -0.40327 -0.38682 -0.38123 -0.37627 -0.35678 -0.34790 -0.33717 -0.33284 -0.32367 -0.31900 -0.31422 -0.30914 -0.29604 -0.29308 -0.19548 -0.19303 -0.18362 0.02493 0.04905 0.08713 0.09637 0.10080 0.10579 0.11093 0.11293 0.12287 0.13844 0.14620 0.15533 0.16024 0.16910 0.17340 0.17729 0.17775 0.18400 0.18498 0.19339 0.20830 0.21215 0.21497 0.23350 0.24620 0.25657 0.26093 0.26664 0.27051 0.28636 0.29521 0.29740 0.30770 0.31390 0.33011 0.35654 0.37520 0.39283 0.40377 0.40674 0.42067 0.44212 0.44906 0.47043 0.50458 0.51381 0.52034 0.62500 0.62858 0.65672 0.69129 0.72255 0.76371 0.79855 0.83811 0.86186 0.88046 0.88090 0.89021 0.93551 0.95056 0.97617 0.98727 1.00697 1.05097 1.05382 1.07028 1.08380 1.08836 1.10042 1.10649 1.11548 1.12314 1.14318 1.15822 1.16915 1.21873 1.32173 1.41957 1.44022 1.48355 1.71864 22.38495 22.49986 22.52992 22.54201 22.61759 22.63150 22.64662 31.49718 31.52773 41.58606 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N C C C C C C C H H H H H H H H H H H H H H H H -0.332060 -0.154432 -0.412026 -0.349136 -0.394537 0.314156 -0.656015 -0.650711 -0.338525 -0.650588 0.199342 0.263057 0.227862 0.205374 0.245880 0.199320 0.212846 0.222678 0.226273 0.214135 0.295709 0.260879 0.203461 0.197114 0.237150 0.212793 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.332060 -0.154432 -0.116317 0.113263 0.038699 0.314156 0.002032 0.012375 0.125815 -0.003531 0.00000 -3.49405357e-01 1.46465042e+00 7.87130026e-01 1.14767755e+02 1.33592390e+00 9.53091183e+01 -1.51208622e+00 4.19176897e+00 7.58896046e+01 -11.5572 -1.7924 -0.0005 -0.0004 -0.0003 9.8758 28.1362 47.5986 71.2442 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8882 47.4471 71.2355 74.5098 95.3605 124.4521 186.7554 200.6978 218.4292 271.9117 310.3491 348.4954 353.4822 387.3470 444.7262 462.4686 536.7339 576.8270 707.4977 738.8670 775.1417 784.3431 824.8163 883.3815 932.2640 950.3685 1028.6700 1073.5117 1078.0691 1080.3153 1096.0077 1120.3394 1133.7176 1194.9823 1218.7255 1256.5180 1290.2325 1300.0062 1337.2922 1354.5592 1364.4478 1382.7004 1383.9776 1385.7373 1390.1560 1454.3417 1458.5322 1464.5522 1467.3801 1469.7174 1478.9276 1480.1253 1481.7967 1500.6607 1505.1799 1601.3329 2969.9284 2977.5281 2978.7815 2982.3732 2986.7035 2990.9939 3034.7306 3063.1857 3063.3747 3079.9762 3081.8178 3083.5141 3088.0929 3095.5222 3098.5381 3580.5358 2.3982 2.6169 3.3235 3.1506 3.3395 3.4159 1.2865 1.0339 1.1181 1.6878 2.7337 2.7386 2.4466 1.8572 1.7341 2.9744 2.8714 3.3923 10.1177 1.8074 1.1814 1.1543 1.6562 2.1581 2.0965 2.3140 2.8333 2.1010 2.1681 1.9398 1.6716 2.1709 1.7247 2.3190 2.8776 1.5060 1.1564 1.3807 1.3127 1.2758 1.2826 1.2431 1.2312 1.2613 1.4868 1.0910 1.1398 1.0450 1.0446 1.0487 1.0708 1.0553 1.0507 1.8858 1.1150 5.5269 1.0651 1.0360 1.0373 1.0370 1.0655 1.0665 1.0965 1.0981 1.0979 1.0993 1.0964 1.0961 1.1010 1.1015 1.1013 1.0766 0.0011 0.0035 0.0099 0.0103 0.0179 0.0312 0.0264 0.0245 0.0314 0.0735 0.1551 0.1960 0.1801 0.1642 0.2021 0.3748 0.4874 0.6650 2.9839 0.5813 0.4182 0.4184 0.6639 0.9923 1.0735 1.2314 1.7664 1.4266 1.4846 1.3339 1.1831 1.6054 1.3061 1.9511 2.5182 1.4009 1.1342 1.3748 1.3831 1.3792 1.4069 1.4003 1.3895 1.4270 1.6929 1.3595 1.4286 1.3206 1.3252 1.3347 1.3799 1.3621 1.3593 2.5022 1.4883 8.3502 5.5354 5.4115 5.4227 5.4342 5.6002 5.6213 5.9498 6.0706 6.0703 6.1444 6.1354 6.1404 6.1859 6.2185 6.2299 8.1319 0.4891 0.4684 7.2016 2.4203 4.4728 0.2620 0.9897 0.1482 1.9162 1.7347 0.3109 24.7416 2.5251 26.9517 85.9970 8.3205 1.9786 0.9645 14.8902 7.6629 9.3725 4.9055 8.7319 7.3883 7.9740 0.3749 22.4353 8.7912 14.4539 17.2977 17.5351 0.8574 3.1848 78.6699 22.6556 142.9976 58.7727 30.9832 15.7691 5.7788 8.5962 3.0130 23.4727 28.1619 48.4990 28.1693 47.9649 6.9240 9.7409 17.6349 4.6700 16.7549 5.2441 332.2175 29.4030 251.7707 41.8381 33.0799 38.0746 19.3838 49.2298 58.5869 15.3252 8.8716 30.9656 40.0316 40.7363 37.6160 34.1070 32.6389 31.2352 5.2578 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.06 0.06 0.00 0.01 0.01 0.01 0.00 0.08 0.01 0.04 -0.04 0.04 -0.04 0.02 -0.04 0.02 0.05 0.01 0.05 0.00 0.07 -0.04 -0.01 -0.09 0.00 0.10 0.02 -0.09 -0.24 -0.04 0.02 -0.08 0.00 0.07 -0.07 0.07 -0.05 0.02 -0.06 -0.06 0.07 -0.02 0.07 0.04 0.12 0.02 0.03 0.04 0.08 -0.05 0.09 -0.03 -0.02 -0.07 -0.02 -0.06 -0.10 -0.08 0.00 -0.13 -0.02 0.04 0.08 0.04 0.28 -0.19 0.05 0.21 0.26 -0.12 -0.43 0.17 -0.15 -0.35 -0.30 -0.08 -0.22 -0.04 -0.06 -0.03 0.07 -0.02 0.07 -0.06 -0.01 0.01 -0.08 -0.02 0.05 0.02 0.02 0.06 -0.02 -0.03 0.02 -0.02 0.24 -0.14 -0.02 -0.02 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