Gaussian 09 GINC-KIMIK2073 CBGUSER 000266913 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.19229999999976 0 1 AuxInfo=1/0/N:23,24,12,14,13,15,16,18,17,19,20,21,8,9,10,11,22,6,7,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:40OOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s2;s8;s9;s8;s9;s10s12;s11s13;s10s14;s11s15;s3s6;s4s7;s1s2s5;s20;s21;s12;s13;s14;s15;s16;s17;s18;s19;s6;s7;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29555.inp" -scrdir="/scratch/" chk=000266913.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266913 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 20 21 23 23 23 24 24 24 10 22 11 22 20 21 22 8 20 33 9 21 34 12 14 13 15 16 18 17 19 16 25 17 26 18 27 19 28 29 30 31 32 23 24 35 36 37 38 39 40 1.4149 1.3779 1.4149 1.3779 1.2134 1.2134 1.2032 1.4303 1.4156 1.0217 1.4303 1.4156 1.0217 1.4115 1.4106 1.4115 1.4106 1.3948 1.4024 1.3948 1.4025 1.3951 1.0885 1.3951 1.0885 1.3908 1.0981 1.3908 1.0981 1.0933 1.0933 1.0908 1.0908 1.5031 1.5031 1.0981 1.1044 1.0981 1.0981 1.1044 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 10 11 8 8 20 9 9 21 6 6 12 7 7 13 1 1 16 2 2 17 8 8 16 9 9 17 8 8 18 9 9 19 10 10 12 11 11 13 10 10 14 11 11 15 3 3 6 4 4 7 1 1 2 20 20 20 35 35 36 21 21 21 38 38 39 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 22 20 33 33 21 34 34 12 14 14 13 15 15 16 18 18 17 19 19 16 25 25 17 26 26 18 27 27 19 28 28 12 29 29 13 30 30 14 31 31 15 32 32 6 23 23 7 24 24 2 5 5 35 36 37 36 37 37 38 39 40 39 40 40 119.2349 119.2346 126.0888 115.4366 118.4745 126.0893 115.4364 118.4743 117.3251 122.3007 120.3742 117.3255 122.3002 120.3743 124.8317 112.0856 122.9761 124.8321 112.0846 122.9767 120.1884 120.8142 118.9974 120.1886 120.8151 118.9963 119.8231 120.346 119.8306 119.823 120.3452 119.8316 118.1117 121.2163 120.6672 118.1112 121.2176 120.6664 118.5243 120.0888 121.3854 118.524 120.0881 121.3864 122.491 123.9531 113.5559 122.491 123.9533 113.5558 103.5456 128.2271 128.2273 112.6822 109.6023 112.6789 106.6849 108.1673 106.6818 112.6819 109.6023 112.6793 106.6848 108.1673 106.6818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 22 22 10 10 22 22 11 11 20 20 33 33 8 8 33 33 21 21 34 34 9 9 34 34 6 6 14 14 6 6 12 12 7 7 15 15 7 7 13 13 1 1 18 18 1 1 16 16 2 2 19 19 2 2 17 17 8 8 25 25 9 9 26 26 8 8 27 27 9 9 28 28 3 3 3 6 6 6 4 4 4 7 7 7 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 10 10 22 22 11 11 22 22 8 8 8 8 20 20 20 20 9 9 9 9 21 21 21 21 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 16 18 2 5 17 19 1 5 12 14 12 14 3 23 3 23 13 15 13 15 4 24 4 24 16 25 16 25 18 27 18 27 17 26 17 26 19 28 19 28 12 29 12 29 14 31 14 31 13 30 13 30 15 32 15 32 10 29 10 29 11 30 11 30 10 31 10 31 11 32 11 32 35 36 37 35 36 37 38 39 40 38 39 40 30.2882 -153.3814 173.4301 -6.5707 30.2867 -153.383 173.435 -6.5642 -179.6577 0.2873 0.265 -179.79 0.0119 -179.9843 -179.9088 0.095 -179.6584 0.2868 0.2634 -179.7914 0.0117 -179.9846 -179.9079 0.0957 -179.8408 0.1652 0.2131 -179.7809 -179.8147 -0.0052 0.1287 179.9381 -179.84 0.1659 0.2138 -179.7803 -179.816 -0.0064 0.1275 179.9371 175.7464 -5.0444 -0.1997 179.0095 -175.8737 3.6872 0.5359 -179.9033 175.7442 -5.0474 -0.2017 179.0068 -175.872 3.6891 0.5374 -179.9015 -0.1777 -179.3914 179.8164 0.6027 -0.1769 -179.3899 179.8173 0.6043 -0.487 179.9581 179.7026 0.1477 -0.4869 179.958 179.7025 0.1474 118.6175 -0.0131 -118.6378 -61.3864 179.983 61.3583 118.6125 -0.0178 -118.6428 -61.3912 179.9785 61.3536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 10862 LenP2D= 34087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.01D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00683 0.00725 0.00878 0.01240 0.01269 0.01292 0.01384 0.01396 0.01485 0.01490 0.01495 0.01751 0.01779 0.01896 0.01961 0.01984 0.02014 0.02036 0.02042 0.02067 0.02073 0.02081 0.02111 0.02115 0.02121 0.02139 0.02154 0.02155 0.02164 0.02441 0.03469 0.07144 0.07168 0.07484 0.07510 0.10371 0.14522 0.15600 0.15956 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16011 0.16027 0.16034 0.16053 0.16310 0.21924 0.22004 0.22007 0.22560 0.22987 0.22995 0.23186 0.24016 0.24218 0.24539 0.24997 0.25000 0.25000 0.25006 0.25011 0.25156 0.27620 0.32056 0.32063 0.33204 0.33265 0.33541 0.33890 0.33892 0.33894 0.33913 0.33960 0.34253 0.34374 0.34721 0.34746 0.34981 0.35025 0.35748 0.38078 0.39218 0.40007 0.40832 0.40953 0.41127 0.41408 0.41843 0.43139 0.43938 0.44068 0.44071 0.44453 0.44924 0.45356 0.45756 0.45840 0.46768 0.47084 0.47443 0.48229 0.49662 0.53639 0.81175 0.88802 0.98376 1.06992 RFO step: Lambda=-8.50778642D-07. 1 2 3 0.00126967 0.00000114 0.00000000 0.00000120 0.00000107 0.00000107 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.70968 2.61609 2.70951 2.61595 2.39040 2.39040 2.36045 2.69043 2.64449 1.93323 2.69043 2.64449 1.93323 2.68249 2.68763 2.68251 2.68768 2.66979 2.66484 2.66971 2.66483 2.66280 2.07439 2.66278 2.07439 2.65872 2.06118 2.65871 2.06118 2.06000 2.06008 2.06693 2.06692 2.89026 2.89025 2.08988 2.07718 2.08995 2.08989 2.07718 2.08995 2.15714 2.15621 2.24759 2.01108 2.02452 2.24761 2.01109 2.02448 2.05272 2.14909 2.08138 2.05270 2.14908 2.08140 2.19730 1.97304 2.11284 2.19688 1.97333 2.11297 2.12147 2.09218 2.06953 2.12143 2.09224 2.06952 2.08454 2.08632 2.11233 2.08456 2.08628 2.11235 2.06381 2.11289 2.10648 2.06378 2.11281 2.10659 2.10233 2.07510 2.10575 2.10223 2.07514 2.10581 2.15709 2.14321 1.98288 2.15710 2.14321 1.98287 1.82233 2.23070 2.23016 1.94423 1.89389 1.94282 1.89752 1.88756 1.89685 1.94449 1.89389 1.94257 1.89753 1.88755 1.89683 -0.00482 3.13714 3.14111 -0.00008 -0.00718 3.13547 3.14082 -0.00118 3.14095 -0.00046 0.00008 -3.14133 0.00048 -3.13921 3.14134 0.00165 3.14139 0.00017 0.00084 -3.14038 0.00270 -3.13950 -3.13994 0.00104 -3.14148 0.00027 -0.00006 -3.14150 3.14156 -0.00006 0.00016 -3.14146 -3.14120 0.00045 0.00003 -3.14150 3.14128 -0.00030 0.00006 -3.14151 -3.14094 0.00050 0.00026 -3.14149 3.14107 -0.00058 -0.00017 3.14137 -3.14024 0.00145 0.00021 -3.14127 3.14047 -0.00100 -0.00012 -3.14159 -0.00014 -3.14158 3.14130 -0.00014 -0.00017 3.14132 3.14137 -0.00033 -0.00004 -3.14158 3.14157 0.00004 -0.00002 3.14145 3.14155 -0.00017 2.10212 0.01384 -2.07275 -1.04136 -3.12963 1.06696 2.10255 0.01410 -2.07233 -1.03844 -3.12689 1.06987 -0.00002 -0.00010 0.00018 0.00006 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00005 0.00009 0.00007 0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00006 0.00054 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00026 -0.00017 -0.00009 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00004 -0.00014 0.00019 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00004 0.00003 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 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00081 -0.00078 -0.00075 2.70965 2.61593 2.70963 2.61590 2.39042 2.39042 2.36048 2.69047 2.64444 1.93323 2.69048 2.64445 1.93323 2.68249 2.68763 2.68250 2.68765 2.66979 2.66490 2.66978 2.66490 2.66282 2.07440 2.66282 2.07439 2.65874 2.06119 2.65873 2.06119 2.05999 2.06001 2.06692 2.06691 2.89027 2.89027 2.08988 2.07717 2.08995 2.08988 2.07717 2.08996 2.15683 2.15680 2.24763 2.01099 2.02456 2.24765 2.01101 2.02453 2.05268 2.14910 2.08140 2.05268 2.14911 2.08139 2.19718 1.97314 2.11287 2.19718 1.97312 2.11288 2.12148 2.09216 2.06955 2.12148 2.09219 2.06952 2.08452 2.08628 2.11239 2.08453 2.08625 2.11240 2.06378 2.11286 2.10654 2.06378 2.11285 2.10656 2.10232 2.07512 2.10574 2.10231 2.07513 2.10574 2.15712 2.14310 1.98297 2.15713 2.14309 1.98296 1.82229 2.23047 2.23042 1.94434 1.89379 1.94284 1.89753 1.88753 1.89683 1.94450 1.89379 1.94270 1.89755 1.88753 1.89680 -0.00435 3.13815 3.14094 -0.00054 -0.00643 3.13666 3.14031 -0.00139 3.14087 -0.00072 -0.00020 3.14141 0.00123 -3.14016 -3.14090 0.00090 3.14116 -0.00023 0.00081 -3.14058 0.00117 -3.13802 3.14151 0.00232 -3.14156 0.00007 0.00003 -3.14153 3.14156 -0.00003 -0.00002 3.14157 -3.14129 0.00027 0.00011 -3.14152 3.14125 -0.00032 -0.00013 3.14148 -3.14059 0.00117 0.00003 -3.14139 3.14071 -0.00089 -0.00003 3.14156 -3.14005 0.00191 -0.00007 -3.14129 3.14022 -0.00120 0.00004 -3.14138 -0.00003 3.14139 3.14153 -0.00023 -0.00001 3.14121 -3.14156 -0.00034 0.00002 -3.14157 -3.14157 0.00003 0.00006 3.14148 -3.14156 -0.00014 2.10210 0.01381 -2.07272 -1.03970 -3.12799 1.06867 2.10472 0.01629 -2.07010 -1.03925 -3.12767 1.06911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000538 0.000055 0.006021 0.001269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.083145e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 20 21 23 23 23 24 24 24 10 22 11 22 20 21 22 8 20 33 9 21 34 12 14 13 15 16 18 17 19 16 25 17 26 18 27 19 28 29 30 31 32 23 24 35 36 37 38 39 40 1.4339 1.3844 1.4338 1.3843 1.2649 1.2649 1.2491 1.4237 1.3994 1.023 1.4237 1.3994 1.023 1.4195 1.4222 1.4195 1.4223 1.4128 1.4102 1.4127 1.4102 1.4091 1.0977 1.4091 1.0977 1.4069 1.0907 1.4069 1.0907 1.0901 1.0901 1.0938 1.0938 1.5295 1.5295 1.1059 1.0992 1.106 1.1059 1.0992 1.106 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 10 11 8 8 20 9 9 21 6 6 12 7 7 13 1 1 16 2 2 17 8 8 16 9 9 17 8 8 18 9 9 19 10 10 12 11 11 13 10 10 14 11 11 15 3 3 6 4 4 7 1 1 2 20 20 20 35 35 36 21 21 21 38 38 39 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 22 20 33 33 21 34 34 12 14 14 13 15 15 16 18 18 17 19 19 16 25 25 17 26 26 18 27 27 19 28 28 12 29 29 13 30 30 14 31 31 15 32 32 6 23 23 7 24 24 2 5 5 35 36 37 36 37 37 38 39 40 39 40 40 123.5951 123.5416 128.7777 115.2261 115.9962 128.7783 115.2272 115.9944 117.6122 123.1338 119.254 117.6112 123.1333 119.2555 125.8961 113.047 121.057 125.8718 113.0637 121.0645 121.5514 119.8731 118.5755 121.5488 119.8765 118.5748 119.4354 119.5371 121.0275 119.4362 119.5353 121.0285 118.2474 121.0599 120.6927 118.2461 121.0553 120.6985 120.4549 118.8943 120.6508 120.4489 118.897 120.6541 123.5924 122.797 113.6104 123.5928 122.7972 113.61 104.4117 127.8096 127.7787 111.3961 108.5118 111.3154 108.7197 108.1494 108.6812 111.4112 108.5119 111.3011 108.7202 108.1488 108.6804 -DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 22 22 10 10 22 22 11 11 20 20 33 33 8 8 33 33 21 21 34 34 9 9 34 34 6 6 14 14 6 6 12 12 7 7 15 15 7 7 13 13 1 1 18 18 1 1 16 16 2 2 19 19 2 2 17 17 8 8 25 25 9 9 26 26 8 8 27 27 9 9 28 28 3 3 3 6 6 6 4 4 4 7 7 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 10 10 22 22 11 11 22 22 8 8 8 8 20 20 20 20 9 9 9 9 21 21 21 21 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 16 18 2 5 17 19 1 5 12 14 12 14 3 23 3 23 13 15 13 15 4 24 4 24 16 25 16 25 18 27 18 27 17 26 17 26 19 28 19 28 12 29 12 29 14 31 14 31 13 30 13 30 15 32 15 32 10 29 10 29 11 30 11 30 10 31 10 31 11 32 11 32 35 36 37 35 36 37 38 39 40 38 39 -0.2763 179.7451 179.9721 -0.0048 -0.4113 179.6492 179.9555 -0.0675 179.9634 -0.0261 0.0048 180.0153 0.0273 -179.8636 -180.0143 0.0948 179.9883 0.0096 0.0482 -179.9305 0.1548 -179.8802 180.0945 0.0595 -179.9935 0.0155 -0.0036 -179.9946 179.9982 -0.0032 0.0089 180.0075 -179.9776 0.0256 0.002 -179.9948 179.982 -0.0169 0.0036 180.0047 -179.9624 0.0288 0.0146 -179.9942 179.9703 -0.033 -0.0095 179.9873 -179.9228 0.0832 0.0123 -179.9818 179.9358 -0.0571 -0.007 -179.9999 -0.0081 180.0007 179.983 -0.0082 -0.0098 179.9843 -180.013 -0.0189 -0.0025 -179.9992 -180.0011 0.0022 -0.0011 179.9916 -180.0022 -0.0095 120.4427 0.7932 -118.7598 -59.6654 -179.3149 61.1321 120.467 0.8076 -118.7358 -59.4984 -179.1578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.19229999999976 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4.552156 13.170199 2.197934 6.378374 12.355534 2.748912 10.934231 2.177604 8.113557 3.438993 10.271879 3.439030 10.306443 1.090729 8.875605 3.942833 8.910757 2.179721 13.331096 2.789727 5.847853 14.753107 4.311024 10.949694 4.348514 11.008268 0.000000 2.825133 4.169008 6.432745 10.351256 2.211377 4.609255 8.822155 3.456124 7.531340 2.184832 5.083223 2.177613 6.424421 3.942247 7.517296 1.090107 5.083809 3.448502 6.404243 5.937705 10.076185 2.785140 7.013678 11.261496 2.490721 6.751047 5.032941 8.520594 0.000000 4.166779 2.824507 10.349858 6.432821 2.207438 8.821505 4.609336 7.530407 3.456181 5.081365 2.184775 6.423974 2.177698 7.515648 3.942282 5.083047 1.090145 6.402138 3.448528 10.075271 5.937784 2.782875 11.260952 7.013755 6.751263 2.490813 8.518743 5.032973 4.292752 0.000000 2.526082 4.429682 4.724696 10.726357 4.799264 4.673372 10.080849 3.441629 8.658720 2.162289 5.862111 3.900886 8.168138 2.178266 7.905808 3.437356 6.824212 1.093770 6.499682 5.179672 10.966974 3.909720 6.704593 12.426364 4.998531 8.971938 2.526771 8.545659 4.338176 6.692514 0.000000 4.430874 2.526431 10.726643 4.724765 4.798567 10.081998 4.673418 8.659897 3.441677 5.863373 2.162310 8.169866 3.900963 7.906434 2.178295 6.826138 3.437388 6.500275 1.093770 10.967721 5.179726 3.910028 12.427272 6.704641 8.973994 4.998604 8.545833 2.526832 6.695101 4.338162 6.054103 0.000000 6.167020 8.226481 3.222451 14.760982 6.781615 1.023020 13.401072 2.077263 12.066131 4.738374 9.428926 2.539484 11.032489 3.381359 11.861023 3.946809 9.662931 4.520390 10.597204 2.063949 14.607052 6.950082 2.507129 15.850360 2.301800 11.381597 3.752836 12.775462 4.631600 8.921789 5.502422 10.597111 0.000000 8.225512 6.166805 14.760154 3.222441 6.778066 13.400801 1.023021 12.065712 2.077277 9.428048 4.738289 11.032384 2.539492 11.860148 3.381390 9.662684 3.946804 10.596103 4.520431 14.606577 2.063933 6.948514 15.850128 2.507089 11.381889 2.301864 12.774387 3.752827 8.922007 4.631721 10.595667 5.502481 13.545796 0.000000 8.326804 10.454585 3.186659 17.025972 9.176940 2.754599 15.758091 4.127925 14.405606 6.908630 11.718463 4.956511 13.416654 5.013391 14.119906 6.324259 12.037896 6.357304 12.815908 2.190076 16.932546 9.245522 1.105917 18.206181 4.766475 13.794336 4.863758 14.989157 7.068544 11.331708 7.149703 12.714364 2.552144 15.935247 0.000000 8.793392 10.977097 2.563758 17.573576 9.979172 3.369259 16.475029 4.670488 15.086498 7.415118 12.319706 5.799854 14.196495 5.179892 14.666263 7.096410 12.793554 6.586693 13.311465 2.148262 17.584399 9.869549 1.099198 18.921346 5.847387 14.668701 4.695394 15.468371 7.977460 12.179299 7.195442 13.085971 3.575879 16.735250 1.792085 0.000000 8.331059 10.459224 3.176979 17.031436 9.184789 2.764040 15.763969 4.134647 14.411278 6.913660 11.723701 4.968285 13.422333 5.013399 14.125360 6.334084 12.043396 6.357910 12.821124 2.189089 16.938462 9.251345 1.105953 18.212576 4.783262 13.800105 4.858863 14.994586 7.080687 11.337226 7.147302 12.719305 2.570633 15.941335 1.791134 1.791683 0.000000 10.453090 8.325908 17.024308 3.186954 9.172595 15.756770 2.753617 14.404233 4.127059 11.716912 6.907774 13.415349 4.954994 14.118420 5.013293 12.036547 6.322919 12.814366 6.357101 16.931145 2.190265 9.243238 18.204859 1.105922 13.793169 4.764452 14.987607 4.864230 11.330597 7.067072 12.712770 7.149854 15.934031 2.550404 18.348185 19.067108 18.267957 0.000000 10.976891 8.793334 17.573250 2.563759 9.975998 16.475206 3.369240 15.086600 4.670480 12.319549 7.415010 14.196872 5.799826 14.666014 5.179910 12.793882 7.096364 13.311098 6.586704 17.584374 2.148260 9.868405 18.921491 1.099198 14.669376 5.847392 15.467907 4.695397 12.180041 7.977516 13.085331 7.195501 16.735634 3.575821 19.068616 19.732200 19.073545 1.792095 0.000000 10.459430 8.331662 17.031823 3.176685 9.182226 15.765003 2.765032 14.412145 4.135525 11.724048 6.914312 13.423668 4.969785 14.125582 5.013536 12.044578 6.335373 12.821075 6.358150 16.939202 2.188905 9.250813 18.213639 1.105952 13.801962 4.785357 14.994486 4.858364 11.338983 7.082348 12.718743 7.147249 15.942711 2.572318 18.270358 19.074519 18.365288 1.791130 1.791672 0.000000 1.5322069 0.0530105 0.0512715 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= 238 238 239 239 239 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 10680 LenP2D= 33505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.08D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 240 240 240 240 240 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1141.09251348317 -1140.92110219756 0.171411285617 -1141.44435304789 -0.523250850338 -1141.51661574960 -0.072262701711 -1141.61807187637 -0.101456126771 -1141.62501845732 -0.006946580945 -1141.62620098632 -0.001182528998 -1141.62631429696 -0.000113310641 -1141.62633560808 -0.000021311124 -1141.62651953026 -0.000183922176 -1141.62652570566 -0.000006175400 -1141.62652450061 0.000001205048 -1141.62652600602 -0.000001505408 -1141.62652602454 -0.000000018516 -1141.62652602524 -0.000000000708 -1141.62652602534 -0.000000000099 -1141.62652602541 -0.000000000067 -1141.62652603 17 1.137447053962e+03 -6.266112678675e+03 2.187745193864e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32370490e-03 2.64665781e+00 -2.53643069e-02 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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003551685 -0.001080066 -0.000508082 0.003549028 -0.001058670 0.000529070 0.000607617 -0.067862961 -0.027047230 -0.000531962 -0.067338380 0.028339538 -0.000028427 0.065456233 -0.000626116 -0.001251050 -0.005849097 -0.002126365 0.001244579 -0.005798673 0.002236329 0.015576597 0.008585975 0.002112911 -0.015581690 0.008521087 -0.002277987 -0.001581922 -0.014265974 -0.003588537 0.001597824 -0.014208324 0.003871930 0.003739636 -0.000543784 -0.000759363 -0.003723476 -0.000526475 0.000768553 0.012277063 -0.013406201 -0.006661004 -0.012278995 -0.013286476 0.006911732 -0.007207520 0.010110638 0.005867473 0.007187831 0.010008419 -0.006055039 -0.002348754 0.002792797 0.002231522 0.002355962 0.002753015 -0.002288123 -0.010061200 0.064053381 0.026239329 0.009998904 0.063547274 -0.027458567 0.000028561 -0.060815828 0.000579381 0.019370904 0.001236578 -0.000894603 -0.019383533 0.001239793 0.000871898 0.002498772 0.004722551 0.001686534 -0.002512379 0.004688166 -0.001774341 -0.003308285 0.005567158 0.002265433 0.003300766 0.005527139 -0.002373023 0.002483606 -0.001674846 -0.000333442 -0.002483175 -0.001665813 0.000359932 -0.001409819 -0.000875091 0.000105482 0.001413004 -0.000876106 -0.000088855 0.002466423 -0.000124294 -0.000232683 -0.002456128 -0.000129208 0.000236045 -0.002235212 0.004913181 -0.001915603 -0.003333751 -0.000754413 -0.000062923 -0.001745934 0.002156373 0.004998156 0.002236488 0.004945908 0.001822024 0.003334832 -0.000748651 0.000077206 0.001746498 0.002063665 -0.005038591 0.067862961 0.016311570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1141.64456001959 -1141.64544029026 -0.000880270672 -1141.64544345912 -0.000003168856 -1141.64553450968 -0.000091050557 -1141.64553128149 0.000003228186 -1141.64553822577 -0.000006944276 -1141.64553899667 -0.000000770903 -1141.64553919400 -0.000000197332 -1141.64553920095 -0.000000006952 -1141.64553920112 -0.000000000167 -1141.64553920122 -0.000000000105 -1141.64553920 11 1.136338918447e+03 -6.205213505198e+03 2.157800232942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834178 -18.834169 -18.782081 -18.746526 -18.746504 -14.052522 -14.052497 -10.092852 -10.017214 -10.017191 -9.980553 -9.980496 -9.965086 -9.965056 -9.923483 -9.923436 -9.919493 -9.919404 -9.917495 -9.917474 -9.912700 -9.912684 -9.911646 -9.911619 -1.065932 -0.990027 -0.963397 -0.960036 -0.960014 -0.873024 -0.872983 -0.792591 -0.785146 -0.722765 -0.706188 -0.693423 -0.693130 -0.680989 -0.664707 -0.627321 -0.597840 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165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13230 0.85936 0.94851 0.88202 0.97991 1.20711 1.26079 0.15643 0.36634 0.46346 1.13230 0.85936 0.94854 0.88204 0.98011 1.20687 1.26084 0.15657 0.36593 0.46350 1.13252 0.85920 0.97378 0.86248 1.32898 1.03419 1.01434 0.44640 0.21674 0.38695 1.13252 0.85920 0.97378 0.86248 1.32897 1.03420 1.01434 0.44639 0.21673 0.38698 1.13253 0.85917 0.97496 0.85604 1.29808 1.02800 1.05909 0.43124 0.21594 0.40491 1.15915 0.83112 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AuxInfo=1/0/N:23,24,12,14,13,15,16,18,17,19,20,21,8,9,10,11,22,6,7,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:40OOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s2;s8;s9;s8;s9;s10s12;s11s13;s10s14;s11s15;s3s6;s4s7;s1s2s5;s20;s21;s12;s13;s14;s15;s16;s17;s18;s19;s6;s7;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000266913 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H16N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.19229999999976 0 1 AuxInfo=1/0/N:23,24,12,14,13,15,16,18,17,19,20,21,8,9,10,11,22,6,7,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:40OOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s2;s8;s9;s8;s9;s10s12;s11s13;s10s14;s11s15;s3s6;s4s7;s1s2s5;s20;s21;s12;s13;s14;s15;s16;s17;s18;s19;s6;s7;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13173.inp" -scrdir="/scratch/" chk=000266913-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 000266913 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 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| 0.000227 0.000040 0.034752 0.009394 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.469816e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1769.4288105723 272 640 272 86 86 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.19229999999976 AuxInfo=1/0/N:23,24,12,14,13,15,16,18,17,19,20,21,8,9,10,11,22,6,7,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:40OOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s2;s8;s9;s8;s9;s10s12;s11s13;s10s14;s11s15;s3s6;s4s7;s1s2s5;s20;s21;s12;s13;s14;s15;s16;s17;s18;s19;s6;s7;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.187855 0.000000 6.601487 8.780126 0.000000 8.780402 6.601557 15.317730 0.000000 2.365772 2.365394 8.153017 8.150427 0.000000 5.671250 7.810487 2.348876 14.402043 6.628870 0.000000 7.809873 5.671094 14.401446 2.348881 6.625606 13.180367 0.000000 4.247664 6.392422 2.991475 12.988732 5.324114 1.423715 11.810414 0.000000 6.391866 4.247510 12.988183 2.991497 5.321084 11.810534 1.423715 10.429173 0.000000 1.433902 3.576169 5.332297 10.177079 2.950832 4.242945 9.091187 2.820734 7.688317 0.000000 3.575830 1.433812 10.176714 5.332228 2.949085 9.091690 4.242838 7.688710 2.820626 4.905184 0.000000 3.781872 5.738071 4.389040 12.231832 4.256450 2.432151 10.866179 1.419511 9.527021 2.421962 6.900170 0.000000 5.736871 3.781576 12.230936 4.389069 4.252990 10.865950 2.432149 9.526610 1.419524 6.899181 2.421900 8.509334 0.000000 3.690492 5.873087 2.912413 12.435042 5.349391 2.502650 11.489564 1.422232 10.075809 2.445262 7.264782 2.451721 9.337496 0.000000 5.873250 3.690522 12.434892 2.912442 5.347159 11.490146 2.502668 10.076332 1.422257 7.265092 2.445175 9.338478 2.451772 9.540981 0.000000 2.535269 4.358581 5.401572 10.823807 2.887695 3.741259 9.470589 2.468572 8.123452 1.412793 5.492870 1.409095 7.131126 2.852141 7.933196 0.000000 4.357208 2.534874 10.822901 5.401569 2.884459 9.470449 3.741231 8.123110 2.468543 5.491846 1.412748 7.131287 1.409085 7.932176 2.852137 5.742939 0.000000 2.372315 4.523526 4.269460 11.049889 4.330158 3.769253 10.177257 2.443143 8.756919 1.410175 5.936960 2.807380 8.097739 1.406936 8.165576 2.457678 6.706262 0.000000 4.523962 2.372460 11.049833 4.269481 4.328663 10.178036 3.769272 8.757659 2.443170 5.937559 1.410165 8.099024 2.807458 8.165720 1.406930 6.707654 2.457720 6.781101 0.000000 6.648779 8.830664 1.264945 15.429100 7.869549 1.399403 14.332252 2.545764 12.940971 5.266875 10.171511 3.777174 12.067107 3.079173 12.520537 5.002407 10.661597 4.481563 11.169838 0.000000 8.830441 6.648722 15.428760 1.264943 7.866508 14.332485 1.399406 12.941119 2.545773 10.171373 5.266778 12.067586 3.777182 12.520271 3.079192 10.662030 5.002386 11.169429 4.481577 15.436484 0.000000 1.384373 1.384300 7.813004 7.812254 1.249095 6.613705 6.612363 5.218397 5.217144 2.483809 2.483043 4.429157 4.427502 4.911942 4.911254 3.028265 3.026555 3.685040 3.684735 7.723831 7.722724 0.000000 8.059121 10.223285 2.456671 16.823493 9.074975 2.451948 15.631661 3.839004 14.259279 6.647132 11.527678 4.843534 13.316480 4.581117 13.911149 6.187867 11.922060 5.971786 12.581362 1.529460 16.777252 9.055190 0.000000 10.222828 8.059008 16.822989 2.456667 9.071650 15.631669 2.451940 14.259191 3.839000 11.527275 6.647022 13.316676 4.843517 13.910682 4.581130 11.922179 6.187831 12.580747 5.971795 16.777060 1.529455 9.053895 18.082727 0.000000 4.685002 6.482709 4.900016 12.826656 4.701283 2.644334 11.308987 2.184550 10.021957 3.413541 7.526931 1.097723 8.902771 3.448250 9.970754 2.161077 7.573082 3.905088 8.801257 4.040990 12.566898 5.120121 4.799951 13.744295 0.000000 6.481082 4.684620 12.825448 4.900076 4.697449 11.308372 2.644382 10.021127 2.184593 7.525453 3.413472 8.902282 1.097718 9.969392 3.448315 7.572358 2.161057 8.799578 3.905161 12.566081 4.041039 5.118191 13.743776 4.799977 9.172286 0.000000 4.552010 6.693437 2.197926 13.170074 6.380393 2.748927 12.354716 2.177602 10.933438 3.439055 8.112880 3.438999 10.270665 1.090731 10.306109 3.942839 8.874323 2.179718 8.910505 2.789738 13.330586 5.848292 4.311039 14.752431 4.348469 10.948151 0.000000 6.694005 4.552156 13.170200 2.197933 6.378374 12.355534 2.748912 10.934231 2.177604 8.113557 3.438992 10.271879 3.439029 10.306443 1.090729 8.875605 3.942833 8.910757 2.179721 13.331096 2.789726 5.847853 14.753107 4.311024 10.949693 4.348514 11.008267 0.000000 2.825133 4.169008 6.432746 10.351255 2.211377 4.609255 8.822154 3.456124 7.531339 2.184833 5.083224 2.177613 6.424421 3.942247 7.517295 1.090107 5.083809 3.448503 6.404243 5.937706 10.076184 2.785140 7.013679 11.261496 2.490721 6.751047 5.032941 8.520594 0.000000 4.166778 2.824507 10.349858 6.432820 2.207439 8.821505 4.609336 7.530407 3.456181 5.081365 2.184775 6.423975 2.177698 7.515648 3.942281 5.083047 1.090145 6.402139 3.448528 10.075272 5.937784 2.782874 11.260953 7.013755 6.751263 2.490814 8.518743 5.032973 4.292752 0.000000 2.526082 4.429681 4.724696 10.726357 4.799263 4.673372 10.080849 3.441628 8.658720 2.162288 5.862111 3.900885 8.168138 2.178265 7.905808 3.437356 6.824213 1.093769 6.499682 5.179672 10.966974 3.909720 6.704594 12.426364 4.998531 8.971938 2.526770 8.545658 4.338175 6.692514 0.000000 4.430874 2.526431 10.726643 4.724765 4.798567 10.081997 4.673418 8.659897 3.441677 5.863373 2.162310 8.169866 3.900964 7.906434 2.178295 6.826138 3.437389 6.500275 1.093770 10.967721 5.179726 3.910028 12.427272 6.704642 8.973994 4.998604 8.545832 2.526832 6.695101 4.338162 6.054103 0.000000 6.167021 8.226482 3.222451 14.760982 6.781615 1.023021 13.401072 2.077263 12.066131 4.738374 9.428927 2.539485 11.032490 3.381359 11.861023 3.946809 9.662931 4.520390 10.597204 2.063949 14.607052 6.950082 2.507130 15.850361 2.301801 11.381598 3.752837 12.775462 4.631600 8.921789 5.502422 10.597111 0.000000 8.225512 6.166805 14.760154 3.222440 6.778067 13.400801 1.023021 12.065712 2.077277 9.428048 4.738289 11.032384 2.539492 11.860149 3.381390 9.662684 3.946804 10.596104 4.520431 14.606577 2.063932 6.948514 15.850129 2.507089 11.381889 2.301864 12.774386 3.752827 8.922007 4.631722 10.595667 5.502482 13.545797 0.000000 8.326804 10.454584 3.186659 17.025972 9.176940 2.754599 15.758091 4.127925 14.405606 6.908630 11.718463 4.956511 13.416654 5.013391 14.119906 6.324259 12.037896 6.357304 12.815908 2.190075 16.932546 9.245522 1.105916 18.206181 4.766475 13.794336 4.863758 14.989157 7.068544 11.331708 7.149702 12.714364 2.552144 15.935247 0.000000 8.793393 10.977098 2.563758 17.573576 9.979172 3.369260 16.475029 4.670489 15.086498 7.415119 12.319707 5.799854 14.196496 5.179893 14.666264 7.096410 12.793555 6.586694 13.311466 2.148262 17.584399 9.869550 1.099197 18.921346 5.847387 14.668701 4.695395 15.468371 7.977461 12.179300 7.195442 13.085972 3.575879 16.735250 1.792084 0.000000 8.331059 10.459224 3.176979 17.031436 9.184788 2.764040 15.763969 4.134647 14.411278 6.913661 11.723701 4.968285 13.422333 5.013399 14.125359 6.334084 12.043397 6.357910 12.821124 2.189089 16.938462 9.251345 1.105953 18.212576 4.783262 13.800106 4.858864 14.994585 7.080687 11.337226 7.147301 12.719305 2.570633 15.941335 1.791134 1.791683 0.000000 10.453090 8.325908 17.024308 3.186954 9.172595 15.756770 2.753617 14.404232 4.127059 11.716912 6.907774 13.415349 4.954994 14.118420 5.013293 12.036547 6.322919 12.814367 6.357100 16.931145 2.190264 9.243237 18.204860 1.105922 13.793168 4.764451 14.987607 4.864229 11.330597 7.067072 12.712769 7.149855 15.934031 2.550404 18.348184 19.067108 18.267957 0.000000 10.976891 8.793334 17.573250 2.563759 9.975998 16.475206 3.369241 15.086599 4.670480 12.319549 7.415009 14.196872 5.799826 14.666013 5.179910 12.793882 7.096363 13.311098 6.586704 17.584374 2.148260 9.868405 18.921491 1.099197 14.669375 5.847391 15.467907 4.695397 12.180040 7.977516 13.085330 7.195502 16.735634 3.575821 19.068615 19.732200 19.073544 1.792094 0.000000 10.459430 8.331662 17.031824 3.176686 9.182227 15.765003 2.765032 14.412145 4.135525 11.724048 6.914312 13.423668 4.969785 14.125582 5.013536 12.044578 6.335373 12.821076 6.358149 16.939202 2.188905 9.250813 18.213639 1.105952 13.801962 4.785356 14.994485 4.858364 11.338983 7.082348 12.718743 7.147249 15.942711 2.572317 18.270358 19.074520 18.365288 1.791130 1.791672 0.000000 C17H16N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.19229999999976 AuxInfo=1/0/N:23,24,12,14,13,15,16,18,17,19,20,21,8,9,10,11,22,6,7,3,4,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:40OOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s2;s8;s9;s8;s9;s10s12;s11s13;s10s14;s11s15;s3s6;s4s7;s1s2s5;s20;s21;s12;s13;s14;s15;s16;s17;s18;s19;s6;s7;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5322069 0.0530105 0.0512715 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= 15576 NPrTT= 80752 LenC2= 10680 LenP2D= 33505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.08D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 240 240 240 240 240 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1141.10160148556 -1140.76911857602 0.332482909540 -1141.44598459633 -0.676866020307 -1141.50385892374 -0.057874327418 -1141.62642386118 -0.122564937434 -1141.64266773569 -0.016243874517 -1141.64519906689 -0.002531331196 -1141.64541844630 -0.000219379407 -1141.64545950623 -0.000041059929 -1141.64553898638 -0.000079480150 -1141.64554203809 -0.000003051710 -1141.64554022482 0.000001813265 -1141.64554274202 -0.000002517199 -1141.64554286428 -0.000000122262 -1141.64554286782 -0.000000003532 -1141.64554286791 -0.000000000095 -1141.64554286795 -0.000000000036 -1141.64554287 17 1.136338898252e+03 -6.205213405627e+03 2.157800153935e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 560000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 8.40D+02 2.12D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.05D+02 3.07D+00. 120 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 9.78D-01 9.67D-02. 120 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 6.48D-04 2.65D-03. 98 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.83D-07 4.79D-05. 22 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.19D-11 3.37D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 2.72D-15 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.18D-14 Solved reduced A of dimension 602 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 448.154 0.008 205.460 -0.133 0.008 94.075 635.559 0.015 490.090 -0.349 -0.013 140.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3498.700S Sat Mar 3 09:04:01 2018 -18.83418 -18.83417 -18.78208 -18.74653 -18.74650 -14.05252 -14.05250 -10.09285 -10.01721 -10.01719 -9.98055 -9.98050 -9.96509 -9.96506 -9.92348 -9.92344 -9.91949 -9.91941 -9.91750 -9.91748 -9.91270 -9.91268 -9.91165 -9.91162 -1.06593 -0.99003 -0.96340 -0.96004 -0.96001 -0.87302 -0.87298 -0.79259 -0.78515 -0.72277 -0.70619 -0.69342 -0.69313 -0.68099 -0.66471 -0.62732 -0.59784 -0.57930 -0.56921 -0.55321 -0.54273 -0.51998 -0.50490 -0.49876 -0.49241 -0.44875 -0.44846 -0.44284 -0.43973 -0.42384 -0.41596 -0.41585 -0.41469 -0.40436 -0.40354 -0.39618 -0.38827 -0.38511 -0.38251 -0.37662 -0.36527 -0.36408 -0.36051 -0.35314 -0.35234 -0.35231 -0.33981 -0.33458 -0.33305 -0.32265 -0.31367 -0.31155 -0.30403 -0.26905 -0.26383 -0.25163 -0.23976 -0.23946 -0.21234 -0.21206 -0.20414 -0.19548 -0.06982 -0.05593 -0.05024 -0.04987 -0.03710 -0.00867 -0.00213 0.02341 0.03653 0.04038 0.07386 0.08343 0.09373 0.09679 0.09724 0.09732 0.11988 0.12342 0.12625 0.12872 0.13100 0.13219 0.14363 0.14884 0.16106 0.16392 0.16883 0.17108 0.17151 0.17165 0.17742 0.18076 0.19690 0.20111 0.21338 0.21941 0.22299 0.22949 0.23515 0.24328 0.24396 0.25783 0.26133 0.26142 0.26668 0.26967 0.26998 0.27529 0.28392 0.29088 0.29470 0.29746 0.30322 0.31163 0.31181 0.32297 0.32414 0.32679 0.32710 0.33923 0.33992 0.34379 0.34605 0.35537 0.36328 0.36921 0.37775 0.38020 0.38377 0.38810 0.38971 0.39608 0.39795 0.40867 0.40987 0.41093 0.42291 0.42636 0.42963 0.43577 0.44570 0.46716 0.47813 0.48105 0.48680 0.48738 0.50029 0.50058 0.50936 0.51108 0.55201 0.56119 0.56796 0.57375 0.60475 0.60515 0.60533 0.61622 0.63850 0.63913 0.64827 0.64921 0.66046 0.66908 0.67753 0.67778 0.70149 0.72038 0.75643 0.75678 0.77615 0.78892 0.79281 0.80595 0.81433 0.81489 0.81574 0.83178 0.85401 0.85693 0.87141 0.90278 0.90692 0.90903 0.92419 0.93885 0.94571 0.95241 0.95640 0.96299 0.96995 0.99139 1.01871 1.02165 1.04162 1.04162 1.04622 1.05312 1.06884 1.07177 1.07935 1.09274 1.16182 1.16347 1.20764 1.21249 1.23045 1.24392 1.28385 1.29500 1.33664 1.34260 1.38236 1.38601 1.45506 1.46764 1.50471 1.64284 1.66307 1.66939 1.68332 1.77224 22.25981 22.29391 22.34900 22.40216 22.40271 22.52502 22.53101 22.56610 22.56718 22.60203 22.60221 22.61240 22.61399 22.69949 22.70333 22.76182 22.76496 31.48301 31.48419 41.47568 41.49915 41.53301 41.53451 41.53455 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.256232 -0.256062 -0.255571 -0.255576 -0.259961 -0.441092 -0.441109 0.494783 0.494811 0.344197 0.343833 -0.440174 -0.440454 -0.321253 -0.321263 -0.283225 -0.282896 -0.403720 -0.403748 0.211914 0.211907 0.248022 -0.798766 -0.798772 0.220756 0.220754 0.314918 0.314910 0.299941 0.300093 0.264281 0.264253 0.310095 0.310097 0.236742 0.270512 0.237905 0.236701 0.270507 0.237938 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O N N C C C C C C C C C C C C C C C C C -0.256232 -0.256062 -0.255571 -0.255576 -0.259961 -0.130997 -0.131012 0.494783 0.494811 0.344197 0.343833 -0.219418 -0.219700 -0.006334 -0.006353 0.016716 0.017197 -0.139439 -0.139495 0.211914 0.211907 0.248022 -0.053607 -0.053625 0.00000 2.15425087e-03 -2.92254890e+00 7.41299367e-04 4.48153910e+02 7.68672631e-03 2.05460272e+02 -1.32650886e-01 7.66354859e-03 9.40751428e+01 -65.0699 -64.9504 -0.0013 0.0009 0.0012 2.5499 2.9535 14.4532 19.2992 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 -65.0008 -64.9169 15.0327 21.9742 37.2659 40.8705 43.0237 71.1355 72.0264 79.1934 104.6898 108.2258 132.9821 175.7725 185.8516 201.5564 207.3533 292.4226 297.0219 337.7469 368.4631 370.0508 374.7715 375.1876 392.4055 416.5583 416.6711 480.5193 518.9135 522.1001 537.1863 581.7246 581.8232 604.4089 622.0224 626.6339 639.6387 639.7599 659.9594 663.6633 687.6005 718.1805 719.1114 754.5808 785.7202 827.3929 828.8202 830.3782 833.5780 859.9213 861.3352 930.2796 930.4592 955.4342 958.9367 960.5193 985.5228 985.7269 991.7462 991.8718 1004.7349 1010.3322 1031.3072 1031.3165 1122.1777 1122.4241 1141.3041 1150.3092 1173.6272 1194.3473 1211.7212 1218.5263 1220.6318 1268.4797 1269.7444 1304.1993 1304.4484 1371.9000 1371.9533 1376.6246 1376.7368 1414.0098 1414.8447 1449.0836 1449.1303 1469.0780 1469.0816 1489.9493 1493.4623 1507.3239 1509.3277 1595.3396 1596.4440 1621.3604 1622.3649 1625.5731 1635.1488 1635.5382 2987.4805 2987.4934 3072.4903 3072.5112 3119.1762 3119.3009 3136.5087 3136.5135 3168.6346 3168.6702 3199.2776 3199.3002 3206.8511 3207.3320 3522.7083 3522.7175 1.0817 1.0811 6.4657 4.2554 6.2921 11.6164 4.9150 4.8735 5.1467 4.3345 5.2397 5.5371 7.9607 4.8804 5.3258 6.2575 7.2627 4.5705 6.7513 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