Gaussian 09 GINC-KIMIK2028 CBGUSER 000094937 EM64L-G09RevD.01 21-Jun-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 211.1283031999999 0 1 AuxInfo=1/0/N:14,12,7,13,11,6,16,8,9,10,15,1,5,4,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,16.1/rA:27FOO1NNC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s4s8;s4s6;s8;s10;s12;s2s3s9;s1s13s14;s7;s7;s9;s11;s4;s12;s13;s14;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7360.inp" -scrdir="/scratch/" chk=000094937.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094937 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 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 16 15 27 15 10 11 21 9 25 26 7 8 11 9 17 18 10 12 15 19 13 20 14 22 16 23 16 24 1.3401 1.3581 0.981 1.2229 1.3767 1.369 1.0106 1.4642 1.0195 1.0193 1.4773 1.4231 1.3758 1.5485 1.0987 1.0986 1.3965 1.409 1.5159 1.0966 1.3995 1.0811 1.3996 1.086 1.3977 1.0847 1.3936 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 10 10 11 9 9 25 7 7 8 6 6 6 9 9 17 6 6 10 5 5 5 7 7 15 4 4 8 4 4 6 8 8 14 10 10 16 12 12 16 2 2 3 1 1 13 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 27 11 21 21 25 26 26 8 11 11 9 17 18 17 18 18 10 12 12 7 15 19 15 19 19 8 13 13 6 20 20 14 22 22 16 23 23 16 24 24 3 9 9 13 14 14 111.8747 110.1752 124.87 124.9549 109.5902 109.4967 106.1432 126.5155 125.7682 107.7164 113.8442 109.2316 109.1266 109.5999 108.9775 105.744 107.0625 134.1668 118.7708 110.7477 106.7439 108.4041 110.8767 110.683 109.2703 107.1163 130.2224 122.6613 107.9297 120.4681 131.6021 119.1995 121.14 119.6593 117.5504 121.4781 120.9716 120.78 119.5365 119.6834 123.4559 110.5702 125.9608 119.4351 119.5269 121.038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 11 11 21 21 10 10 21 21 25 25 25 26 26 26 8 8 8 11 11 11 7 7 11 11 7 7 8 8 6 6 6 17 17 17 18 18 18 6 6 12 12 6 6 10 10 5 5 7 7 19 19 4 4 8 8 8 8 22 22 10 10 23 23 12 12 24 24 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 10 10 10 10 11 11 11 11 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 3 9 8 13 8 13 6 20 6 20 7 15 19 7 15 19 9 17 18 9 17 18 10 12 10 12 4 20 4 20 5 15 19 5 15 19 5 15 19 4 13 4 13 14 22 14 22 2 3 2 3 2 3 16 23 16 23 16 24 16 24 1 14 1 14 1 13 1 13 -0.8174 -179.5761 0.0144 -179.9993 -179.9801 0.0062 -0.0135 -179.9518 179.981 0.0427 174.5262 -64.6826 52.9187 58.481 179.2722 -63.1264 -89.9778 32.8839 148.0442 89.9933 -147.1449 -31.9847 179.9769 -0.0323 0.0015 179.9923 -179.9685 -0.0396 0.0072 179.9361 -179.9479 61.7448 -59.6905 57.392 -60.9152 177.6494 -57.8876 -176.1948 62.3698 -0.0095 -179.9971 179.998 0.0104 179.9994 -0.3864 -0.0106 179.6036 145.4044 -33.3161 -93.8869 87.3926 28.3752 -150.3453 -179.9919 0.0004 -0.0075 179.9849 0.0085 179.9234 -179.6116 0.3033 179.9917 0.0049 -0.0007 -179.9875 -179.9924 -0.0057 0.0928 -179.9204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6451 LenP2D= 22052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.95D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00335 0.00524 0.00969 0.01155 0.01658 0.01949 0.02027 0.02032 0.02066 0.02086 0.02095 0.02108 0.02131 0.02142 0.02153 0.02177 0.02279 0.03988 0.04205 0.04589 0.04995 0.05317 0.05580 0.07164 0.09312 0.12759 0.14064 0.15357 0.15657 0.15939 0.16004 0.16015 0.16088 0.16595 0.17696 0.19488 0.21008 0.22327 0.22777 0.23534 0.23951 0.24617 0.24971 0.25012 0.26159 0.26356 0.28766 0.32627 0.33854 0.34019 0.34253 0.35200 0.35360 0.35492 0.35831 0.36145 0.36301 0.38527 0.40042 0.41538 0.43501 0.43931 0.44440 0.45074 0.45914 0.46071 0.46286 0.46561 0.47623 0.49193 0.50368 0.51455 0.53269 0.84629 RFO step: Lambda=-5.42575755D-07. 1 2 3 0.00160783 0.00000324 0.00000000 0.00000437 0.00000340 0.00000340 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.67338 2.62623 1.88361 2.36896 2.63818 2.65515 1.92237 2.77376 1.93648 1.93231 2.84811 2.75299 2.63550 2.99666 2.09266 2.09246 2.72444 2.68558 2.87932 2.08472 2.67129 2.05757 2.66011 2.06920 2.64648 2.06636 2.67831 2.06652 1.91207 1.90528 2.19043 2.18742 1.98558 2.00505 1.98746 2.21796 2.20742 1.85754 2.02015 1.93486 1.92189 1.86952 1.84289 1.86636 1.87452 2.33243 2.07621 1.98431 1.87145 1.92100 1.90258 1.88971 1.89294 1.87085 2.27046 2.14186 1.91659 2.10930 2.25729 2.08319 2.10956 2.09043 2.01499 2.15962 2.10857 2.07988 2.12381 2.07950 2.14129 1.96565 2.17590 2.05824 2.05472 2.17023 -0.05627 3.05843 0.00231 -3.13313 3.13286 -0.00258 -0.00250 3.13385 -3.13308 0.00327 -1.31187 0.79233 2.84804 1.02273 3.12693 -1.10054 -1.52842 0.60501 2.66683 1.58500 -2.56476 -0.50294 3.11778 -0.03148 -0.00019 3.13373 -3.11654 0.03087 0.00162 -3.13415 -3.10325 1.09334 -0.96267 1.01217 -1.07443 -3.13044 -0.97270 -3.05930 1.16788 -0.00129 3.13470 -3.13654 -0.00054 -3.13089 0.01297 0.00233 -3.13700 2.35646 -0.81264 -1.77143 1.34265 0.28254 -2.88656 3.13444 -0.00636 -0.00017 -3.14096 -0.00337 3.13854 3.13598 -0.00530 3.14095 -0.00095 -0.00141 3.13987 -3.13914 0.00277 0.00215 -3.13913 -0.00001 0.00014 -0.00003 0.00025 0.00003 0.00001 0.00000 0.00020 0.00003 0.00003 0.00003 0.00000 0.00008 -0.00015 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00009 -0.00005 0.00009 0.00011 -0.00008 -0.00003 -0.00008 0.00005 0.00001 0.00002 0.00002 -0.00002 0.00004 -0.00004 -0.00001 0.00008 -0.00019 0.00002 0.00011 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00006 0.00003 0.00012 -0.00006 -0.00006 0.00001 0.00005 -0.00006 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00003 0.00004 -0.00005 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00008 0.00002 -0.00006 0.00005 -0.00001 -0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00004 0.00000 0.00007 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 0.00000 0.00002 -0.00010 -0.00002 0.00019 -0.00003 -0.00007 -0.00001 0.00027 0.00022 0.00022 -0.00006 -0.00001 -0.00002 0.00047 -0.00006 -0.00003 -0.00006 -0.00001 -0.00043 -0.00004 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00006 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00084 -0.00095 -0.00062 0.00017 -0.00016 -0.00001 0.00004 0.00027 -0.00021 -0.00029 -0.00005 0.00023 -0.00001 0.00004 -0.00003 -0.00010 -0.00005 0.00022 -0.00043 0.00011 0.00025 0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00004 0.00004 -0.00004 0.00000 0.00001 0.00003 -0.00004 -0.00003 0.00003 0.00000 0.00011 0.00011 -0.00023 0.00000 0.00000 0.00001 -0.00124 -0.00151 0.00021 -0.00002 -0.00006 -0.00029 -0.00019 -0.00034 0.00008 -0.00008 -0.00109 -0.00172 -0.00133 -0.00401 -0.00464 -0.00425 -0.00026 -0.00039 -0.00007 -0.00037 -0.00050 -0.00018 -0.00006 -0.00002 0.00003 0.00008 0.00018 0.00035 0.00009 0.00027 -0.00028 0.00014 0.00002 -0.00044 -0.00001 -0.00014 -0.00055 -0.00013 -0.00025 -0.00015 0.00006 -0.00019 0.00001 -0.00007 -0.00005 -0.00002 0.00000 0.00256 0.00229 0.00216 0.00189 0.00219 0.00192 0.00022 0.00029 -0.00003 0.00004 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00005 -0.00007 -0.00002 -0.00001 -0.00006 0.00003 -0.00003 -0.00016 0.00010 -0.00003 -0.00007 0.00007 0.00000 0.00002 0.00044 -0.00001 0.00002 0.00007 -0.00004 0.00013 -0.00051 0.00005 -0.00001 0.00000 0.00004 0.00013 0.00000 -0.00001 0.00003 -0.00001 0.00002 0.00004 0.00004 0.00007 0.00004 -0.00005 0.00002 -0.00010 0.00008 -0.00032 -0.00018 0.00009 0.00026 -0.00022 -0.00004 -0.00015 0.00020 -0.00002 0.00014 -0.00002 -0.00017 0.00008 -0.00009 0.00001 0.00009 -0.00049 -0.00002 0.00047 0.00003 -0.00008 -0.00005 0.00006 -0.00002 -0.00001 0.00005 -0.00004 -0.00004 0.00003 0.00001 0.00010 -0.00012 0.00002 0.00010 -0.00023 0.00013 0.00012 -0.00014 0.00001 0.00002 0.00013 -0.00015 0.00045 0.00003 -0.00027 -0.00013 -0.00024 -0.00010 0.00022 0.00016 0.00019 0.00013 -0.00153 -0.00123 -0.00162 -0.00193 -0.00162 -0.00202 0.00050 0.00074 0.00065 0.00071 0.00094 0.00085 0.00007 0.00016 -0.00009 -0.00001 -0.00024 -0.00018 -0.00007 -0.00001 0.00057 0.00081 0.00063 0.00030 0.00054 0.00036 0.00044 0.00068 0.00050 0.00022 0.00010 0.00015 0.00003 -0.00018 -0.00007 -0.00008 0.00002 0.00029 -0.00014 0.00038 -0.00005 0.00064 0.00020 -0.00012 -0.00017 0.00003 -0.00002 0.00008 0.00006 -0.00002 -0.00004 0.00000 -0.00004 0.00005 0.00001 -0.00005 -0.00002 -0.00003 0.00000 -0.00014 0.00000 -0.00005 0.00012 0.00003 -0.00006 0.00000 0.00071 0.00021 0.00024 0.00001 -0.00005 0.00011 -0.00004 -0.00001 -0.00004 -0.00006 0.00003 -0.00030 -0.00004 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00011 0.00008 -0.00118 -0.00114 -0.00056 0.00043 -0.00038 -0.00005 -0.00011 0.00047 -0.00022 -0.00015 -0.00007 0.00007 0.00007 -0.00005 -0.00002 0.00000 -0.00054 0.00020 0.00004 0.00014 0.00017 -0.00004 0.00005 -0.00001 -0.00001 0.00009 -0.00008 0.00000 -0.00002 0.00002 0.00011 -0.00009 -0.00002 0.00007 -0.00020 0.00013 0.00023 -0.00003 -0.00022 0.00002 0.00013 -0.00014 -0.00079 -0.00149 -0.00006 -0.00015 -0.00030 -0.00039 0.00002 -0.00019 0.00027 0.00005 -0.00263 -0.00295 -0.00296 -0.00594 -0.00626 -0.00627 0.00025 0.00035 0.00058 0.00034 0.00044 0.00067 0.00001 0.00015 -0.00006 0.00007 -0.00006 0.00017 0.00002 0.00026 0.00029 0.00095 0.00065 -0.00013 0.00053 0.00022 -0.00011 0.00055 0.00024 0.00007 0.00015 -0.00004 0.00004 -0.00025 -0.00012 -0.00010 0.00002 0.00286 0.00215 0.00254 0.00184 0.00283 0.00213 0.00010 0.00012 0.00000 0.00003 0.00012 0.00006 0.00000 -0.00006 0.00000 0.00002 -0.00003 -0.00001 -0.00006 -0.00008 -0.00001 -0.00002 2.67324 2.62624 1.88356 2.36908 2.63821 2.65509 1.92237 2.77447 1.93669 1.93255 2.84812 2.75294 2.63561 2.99662 2.09264 2.09242 2.72438 2.68561 2.87902 2.08468 2.67129 2.05758 2.66012 2.06919 2.64650 2.06638 2.67831 2.06653 1.91206 1.90530 2.19033 2.18750 1.98440 2.00391 1.98690 2.21839 2.20704 1.85749 2.02005 1.93533 1.92167 1.86937 1.84283 1.86643 1.87459 2.33238 2.07619 1.98431 1.87090 1.92120 1.90262 1.88985 1.89311 1.87082 2.27050 2.14185 1.91657 2.10939 2.25721 2.08319 2.10954 2.09045 2.01510 2.15954 2.10855 2.07995 2.12361 2.07963 2.14152 1.96562 2.17569 2.05826 2.05484 2.17009 -0.05706 3.05695 0.00225 -3.13328 3.13256 -0.00297 -0.00248 3.13366 -3.13281 0.00332 -1.31450 0.78937 2.84508 1.01679 3.12067 -1.10681 -1.52818 0.60535 2.66741 1.58534 -2.56432 -0.50227 3.11780 -0.03134 -0.00025 3.13380 -3.11660 0.03104 0.00164 -3.13390 -3.10296 1.09429 -0.96202 1.01203 -1.07390 -3.13021 -0.97282 -3.05875 1.16812 -0.00122 3.13485 -3.13658 -0.00050 -3.13114 0.01284 0.00223 -3.13697 2.35932 -0.81049 -1.76888 1.34449 0.28537 -2.88444 3.13454 -0.00623 -0.00017 -3.14093 -0.00325 3.13860 3.13598 -0.00536 3.14095 -0.00093 -0.00144 3.13986 -3.13920 0.00269 0.00215 -3.13916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000049 0.007708 0.001608 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.605970e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 16 15 27 15 10 11 21 9 25 26 7 8 11 9 17 18 10 12 15 19 13 20 14 22 16 23 16 24 1.4147 1.3897 0.9968 1.2536 1.3961 1.405 1.0173 1.4678 1.0247 1.0225 1.5072 1.4568 1.3946 1.5858 1.1074 1.1073 1.4417 1.4211 1.5237 1.1032 1.4136 1.0888 1.4077 1.095 1.4005 1.0935 1.4173 1.0936 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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|-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 15 10 10 11 9 9 25 7 7 8 6 6 6 9 9 17 6 6 10 5 5 5 7 7 15 4 4 8 4 4 6 8 8 14 10 10 16 12 12 16 2 2 3 1 1 13 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 27 11 21 21 25 26 26 8 11 11 9 17 18 17 18 18 10 12 12 7 15 19 15 19 19 8 13 13 6 20 20 14 22 22 16 23 23 16 24 24 3 9 9 13 14 14 109.5536 109.1643 125.5025 125.3299 113.7655 114.881 113.8733 127.0799 126.4757 106.4291 115.7463 110.8591 110.1162 107.1155 105.59 106.9348 107.402 133.6383 118.9583 113.6926 107.2259 110.0652 109.0096 108.2724 108.4573 107.1921 130.0875 122.7195 109.8123 120.8538 129.3331 119.3582 120.8689 119.7728 115.4507 123.7372 120.8121 119.1681 121.6854 119.1464 122.6868 112.6235 124.6701 117.9285 117.7265 124.3449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 27 27 11 11 21 21 10 10 21 21 25 25 25 26 26 26 8 8 8 11 11 11 7 7 11 11 7 7 8 8 6 6 6 17 17 17 18 18 18 6 6 12 12 6 6 10 10 5 5 7 7 19 19 4 4 8 8 8 8 22 22 10 10 23 23 12 12 24 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 15 15 10 10 10 10 11 11 11 11 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 3 9 8 13 8 13 6 20 6 20 7 15 19 7 15 19 9 17 18 9 17 18 10 12 10 12 4 20 4 20 5 15 19 5 15 19 5 15 19 4 13 4 13 14 22 14 22 2 3 2 3 2 3 16 23 16 23 16 24 16 24 1 14 1 14 1 13 1 -3.2243 175.2353 0.1322 -179.5153 179.4996 -0.1479 -0.1435 179.5562 -179.5122 0.1874 -75.1648 45.3969 163.1805 58.5982 179.1599 -63.0565 -87.5723 34.6643 152.7979 90.8136 -146.9499 -28.8163 178.6359 -1.8038 -0.011 179.5493 -178.5646 1.7688 0.0928 -179.5737 -177.8032 62.6437 -55.1568 57.9929 -61.5602 -179.3607 -55.7318 -175.2849 66.9146 -0.0742 179.6052 -179.7105 -0.0311 -179.3871 0.7429 0.1334 -179.7366 135.0153 -46.5611 -101.4953 76.9283 16.1885 -165.3879 179.5901 -0.3641 -0.0096 -179.9638 -0.193 179.825 179.6785 -0.3035 179.9633 -0.0545 -0.0811 179.9011 -179.8592 0.1586 0.1233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 211.1283031999999 AuxInfo=1/0/N:14,12,7,13,11,6,16,8,9,10,15,1,5,4,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,16.1/rA:27FOO1NNC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s4s8;s4s6;s8;s10;s12;s2s3s9;s1s13s14;s7;s7;s9;s11;s4;s12;s13;s14;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.157748 0.000000 6.852381 2.274076 0.000000 4.870369 4.352601 5.755549 0.000000 8.600013 3.514190 2.771198 5.869365 0.000000 5.531454 3.170098 3.911400 2.219670 3.807805 0.000000 6.688595 3.230490 3.271658 3.651796 2.479521 1.477258 0.000000 4.140440 3.284033 3.987278 2.230969 4.750169 1.423056 2.590211 0.000000 7.351601 2.364138 2.443486 4.496567 1.464166 2.535674 1.548504 3.466327 0.000000 3.620463 4.054847 5.216636 1.376722 5.921795 2.267480 3.703510 1.396490 4.546401 0.000000 5.865004 3.896187 5.105168 1.369048 4.703556 1.375834 2.539919 2.260442 3.421254 2.251611 0.000000 3.644789 3.531432 3.630052 3.557574 5.071527 2.608552 3.288559 1.409018 3.979363 2.414462 3.655180 0.000000 2.364454 4.893369 6.016127 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5.745923 2.131634 4.855643 2.244248 2.982709 3.326650 3.721893 3.266196 1.081051 4.705635 4.588042 5.693477 4.650216 5.643606 3.920329 2.784487 3.333319 0.000000 5.203739 5.140431 6.702190 1.010609 6.741788 3.192591 4.580331 3.205873 5.373008 2.123106 2.116838 4.474750 2.868247 4.863797 5.712708 4.222444 5.257857 4.800487 5.115646 2.498356 0.000000 4.514291 3.527793 2.947055 4.409767 4.530879 2.963529 3.132744 2.178808 3.686685 3.409093 4.226231 1.085960 3.916270 2.154636 3.063105 3.406895 2.584856 4.119532 4.529368 5.197962 5.378605 0.000000 2.625245 5.708403 7.018470 2.857713 8.044893 4.436385 5.875251 3.436440 6.642521 2.172684 4.155225 3.915211 1.084710 3.415350 6.376340 2.165789 6.154926 6.473789 6.702114 4.987269 2.819512 5.000966 0.000000 2.601699 5.030250 4.903113 5.206688 6.925944 4.737845 5.402914 3.407578 5.947511 3.850700 5.644215 2.153978 3.409171 1.086757 5.077562 2.150136 4.977835 6.360877 6.617717 6.721677 5.946775 2.472742 4.306724 0.000000 9.174595 3.590818 2.934180 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13091 0.86137 1.02342 0.90543 1.17377 1.37444 1.39924 0.34969 0.46217 0.49433 1.13230 0.85940 0.95216 0.87352 1.18771 1.17541 1.11149 0.40909 0.37721 0.31861 1.13249 0.85917 0.97687 0.83577 1.10241 1.11091 1.18197 0.37880 0.22664 0.38771 1.15907 0.83117 0.82873 0.69658 1.00899 1.01371 1.13011 0.13243 0.18184 0.39311 1.15942 0.83092 0.84560 0.82218 0.90525 1.07128 1.08070 0.16470 0.30778 0.34399 1.17420 0.81393 0.74572 0.33391 0.90654 0.89290 0.85710 -0.18361 -0.09491 0.12761 1.17420 0.81412 0.72203 0.68161 0.88150 0.93146 0.89260 0.11700 0.22767 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6.0932 -2.1132 4.2619 -2.7073 0.4415 -59.4734 -38.9855 9.4318 31.9125 -66.9322 29.3072 11.1448 11.1059 21.2771 -26.6413 -3145.0624 -979.0805 -356.7606 20.0878 -86.1641 21.5094 -33.0512 -13.0911 28.7137 -738.3411 -616.7049 -208.4023 24.9027 -3.7318 -9.7788 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 0 211.1283031999999 AuxInfo=1/0/N:14,12,7,13,11,6,16,8,9,10,15,1,5,4,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,16.1/rA:27FOO1NNC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s4s8;s4s6;s8;s10;s12;s2s3s9;s1s13s14;s7;s7;s9;s11;s4;s12;s13;s14;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.385125 0.000000 6.842898 2.320478 0.000000 4.945694 4.655946 5.794632 0.000000 8.795335 3.517097 2.859630 6.028681 0.000000 5.635126 3.387686 3.859282 2.290747 3.912355 0.000000 6.820295 3.359996 3.192541 3.751609 2.557286 1.507157 0.000000 4.209574 3.496405 3.911410 2.284151 4.883241 1.456820 2.653582 0.000000 7.506991 2.425295 2.462962 4.647184 1.467811 2.619644 1.585764 3.563981 0.000000 3.676146 4.329535 5.216039 1.396064 6.085833 2.336055 3.803598 1.441710 4.686453 0.000000 5.949034 4.157836 5.112281 1.405045 4.822039 1.394646 2.591467 2.283996 3.534745 2.282762 0.000000 3.712627 3.679768 3.501620 3.620172 5.207446 2.645658 3.350967 1.421148 4.061642 2.466215 3.690405 0.000000 2.412160 5.163183 6.022466 2.547327 7.307541 3.691999 5.100694 2.505979 5.911784 1.413588 3.668944 2.894381 0.000000 2.424005 4.598172 4.572015 4.183519 6.563752 3.862274 4.739332 2.441876 5.398524 2.809535 4.656589 1.407667 2.491915 0.000000 6.778440 1.389742 1.253601 4.949284 2.408454 3.100107 2.531846 3.426015 1.523670 4.603414 4.183796 3.475413 5.573636 4.646490 0.000000 1.414693 5.222673 5.693887 3.732947 7.450867 4.222361 5.415450 2.795170 6.146873 2.379279 4.606265 2.436181 1.400456 1.417301 5.530425 0.000000 6.760008 3.821782 2.950562 4.414615 2.770583 2.164808 1.107386 2.858430 2.185076 4.187045 3.424884 3.122914 5.338258 4.511486 2.746178 5.404190 0.000000 7.688256 4.264120 4.140746 4.102262 2.728785 2.155347 1.107284 3.497720 2.164377 4.452787 2.770908 4.337036 5.815999 5.701140 3.455140 6.277827 1.779528 0.000000 7.787863 2.441013 3.306609 4.447932 2.117214 2.829215 2.197420 3.886028 1.103186 4.738852 3.328909 4.631906 6.000928 5.892064 2.145443 6.434362 3.087271 2.515597 0.000000 6.983849 4.742314 5.766255 2.174586 4.941050 2.248447 3.003753 3.354005 3.814578 3.307970 1.088817 4.742427 4.648759 5.744319 4.745870 5.665741 3.953204 2.798718 3.402725 0.000000 5.293438 5.460101 6.764538 1.017274 6.899167 3.266410 4.681111 3.268995 5.528564 2.152522 2.159189 4.549546 2.908180 4.942881 5.871093 4.253300 5.389381 4.912837 5.202213 2.553869 0.000000 4.592074 3.602774 2.751121 4.478559 4.653821 2.990526 3.178711 2.194409 3.739119 3.468929 4.260892 1.094971 3.989261 2.170540 3.051451 3.430494 2.667325 4.199372 4.519769 5.228240 5.457778 0.000000 2.641507 6.009775 7.055895 2.924210 8.245999 4.550010 6.017553 3.513544 6.822306 2.216044 4.246158 3.987325 1.093472 3.473872 6.538709 2.173881 6.334920 6.647153 6.796125 5.098377 2.901786 5.082030 0.000000 2.624974 5.165560 4.816982 5.276907 7.098245 4.808985 5.502035 3.446934 6.059677 3.901985 5.704974 2.189635 3.459129 1.093554 5.144029 2.171252 5.116748 6.495746 6.651288 6.788309 6.028887 2.525866 4.342531 0.000000 8.813572 3.850611 2.517451 6.552059 1.024743 4.325427 2.937862 5.096868 2.101637 6.420291 5.418356 5.155115 7.552997 6.477441 2.553220 7.515948 2.751825 3.245540 2.986320 5.669152 7.482477 4.417211 8.554090 6.872237 0.000000 9.461882 4.372847 3.847813 6.283644 1.022534 4.233180 2.827158 5.391943 2.112580 6.521478 4.966207 5.871699 7.822599 7.263042 3.346211 8.082894 3.116844 2.576177 2.499139 4.885017 7.094133 5.374600 8.719250 7.857288 1.715758 0.000000 6.054743 0.996765 2.403796 5.163547 4.269510 4.047406 4.122995 3.819759 3.290417 4.607291 4.870787 3.681532 5.196724 4.359494 1.962697 5.036533 4.408205 5.107268 3.427364 5.562985 5.955845 3.582434 6.042996 4.764634 4.424808 5.195588 0.000000 0.9437240 0.3323241 0.2750642 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= 179 179 179 180 180 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6424 LenP2D= 21858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.47D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -784.285827092950 -784.275140236132 0.010686856818 -784.493910209003 -0.218769972870 -784.432641967461 0.061268241542 -784.584441902948 -0.151799935487 -784.595375716211 -0.010933813263 -784.596684127869 -0.001308411658 -784.596847713830 -0.000163585961 -784.596868600864 -0.000020887034 -784.596993035965 -0.000124435101 -784.596992777722 0.000000258242 -784.596993507264 -0.000000729542 -784.596993618181 -0.000000110917 -784.596993672275 -0.000000054094 -784.596993676495 -0.000000004220 -784.596993676669 -0.000000000174 -784.596993676667 0.000000000002 -784.596993676673 -0.000000000006 -784.596993677 18 7.820878646563e+02 -4.015188043293e+03 1.359419434045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.71845462e-01 -1.97262369e+00 1.00671296e+00 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 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.047556466 0.021558170 0.006435424 0.010377498 -0.014705388 0.025071502 -0.002356518 0.037271607 -0.015970967 0.026322997 -0.017566000 0.015682895 -0.009600471 -0.003446157 -0.008211450 -0.018395763 -0.002594259 -0.006817977 -0.005920307 0.001839734 -0.005330661 -0.009363168 0.018748219 -0.010362905 -0.006634212 0.001795555 -0.003782227 0.022637861 -0.003304392 0.008929616 -0.011417920 -0.007395137 -0.000700208 -0.000420537 0.003002165 -0.001978801 0.010446098 -0.003564060 0.004550769 -0.012527337 0.015899686 -0.010390184 -0.005889794 -0.024329239 -0.002206052 -0.036560246 -0.032186988 0.001391866 -0.004711817 0.005955408 -0.002118735 -0.006464368 -0.003884552 -0.000429627 0.012663006 -0.007035879 0.009588892 -0.004938641 -0.002719673 -0.000739273 0.003774002 -0.004226310 0.002710817 -0.004380056 0.003729131 -0.002426927 0.006744337 -0.002113194 0.002893440 0.002625683 0.005088094 -0.001293917 -0.006840006 0.011021901 0.003528366 -0.002580000 -0.007677968 -0.010277554 0.005853212 0.010839526 0.002253876 0.047556466 0.012889361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -784.620882276490 -784.620945369660 -0.000063093170 -784.620942431140 0.000002938521 -784.620946339958 -0.000003908818 -784.621133471433 -0.000187131475 -784.621133675036 -0.000000203602 -784.621133721143 -0.000000046107 -784.621133920582 -0.000000199439 -784.621133945247 -0.000000024665 -784.621133945400 -0.000000000153 -784.621133945502 -0.000000000103 -784.621133945516 -0.000000000013 -784.621133945506 0.000000000010 -784.621133946 13 7.809671685005e+02 -3.976302789175e+03 1.340608704049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -24.264321 -18.816123 -18.770624 -14.052286 -13.982030 -10.040010 -9.983739 -9.953195 -9.951194 -9.939196 -9.917509 -9.913372 -9.912468 -9.911223 -9.909588 -9.908606 -1.091173 -1.022431 -0.941254 -0.906354 -0.818115 -0.777187 -0.736628 -0.687527 -0.679778 -0.657255 -0.621495 -0.581470 -0.548897 -0.541808 -0.512225 -0.501567 -0.484498 -0.459448 -0.443203 -0.431396 -0.421708 -0.415324 -0.401724 -0.397814 -0.393264 -0.388300 -0.384914 -0.371009 -0.368443 -0.355374 -0.339774 -0.335347 -0.325800 -0.313920 -0.301409 -0.292243 -0.279045 -0.251119 -0.239079 -0.208838 -0.194685 -0.178135 -0.056632 -0.052820 -0.018137 0.012441 0.037241 0.042038 0.051383 0.063602 0.092861 0.108588 0.112135 0.121473 0.123989 0.129232 0.135025 0.148168 0.157431 0.164539 0.167118 0.177178 0.178696 0.185922 0.195208 0.203577 0.211343 0.241454 0.248398 0.254552 0.263224 0.273702 0.276847 0.298329 0.313159 0.321195 0.328155 0.332756 0.341766 0.344350 0.348043 0.356524 0.365589 0.370442 0.379862 0.391227 0.401902 0.403125 0.414972 0.418958 0.422571 0.450383 0.452451 0.469499 0.474674 0.478257 0.482505 0.503014 0.512778 0.521734 0.542790 0.546222 0.559922 0.588084 0.592287 0.608338 0.615090 0.626201 0.656607 0.672451 0.687402 0.702118 0.741956 0.747232 0.777131 0.786521 0.808929 0.814305 0.821197 0.830741 0.861310 0.899687 0.905011 0.913924 0.924308 0.940311 0.945194 0.962740 0.983207 0.994425 1.003252 1.004617 1.012831 1.056804 1.088827 1.112841 1.135191 1.159593 1.185939 1.206108 1.225515 1.298654 1.304025 1.323029 1.420971 1.459849 1.491338 1.650859 1.738170 1.937728 22.276570 22.405022 22.485546 22.549584 22.575965 22.593696 22.637897 22.661635 22.690128 22.740495 22.791994 31.475571 31.485218 41.468975 41.546525 52.999270 37.168081 29.115617 29.116984 22.045374 22.049117 15.956842 15.958104 15.958941 15.954255 15.955550 15.954054 15.956554 15.954517 15.952809 15.954445 15.954924 3.673583 2.512105 2.844653 1.823206 1.776686 1.618199 1.618715 1.646338 1.714384 1.809503 1.621379 1.556177 1.819408 1.831303 1.414287 1.558439 1.273084 2.079739 1.413266 1.379550 2.259369 1.611153 1.268125 1.531824 1.662747 1.575563 1.621335 1.647046 1.911555 1.656873 1.582441 2.000133 1.907543 1.639293 2.312232 1.568209 2.377012 1.344562 2.383916 1.417217 1.604389 1.610877 2.310156 1.501962 1.726791 1.626635 1.556911 1.308831 2.310644 1.437185 1.210232 1.776447 1.462780 1.370378 1.498368 1.608552 1.328111 1.747466 1.303290 1.428245 1.387124 1.492791 1.598883 1.581487 1.300578 1.622351 1.458252 1.868483 1.545082 1.535239 1.514257 1.806072 1.545009 1.479677 1.440896 1.642151 1.733777 1.874684 2.177408 1.660832 1.807232 1.660964 1.748133 2.034115 1.961684 2.045691 1.954795 1.731713 2.299308 2.039664 2.043443 2.157421 2.680392 2.044166 1.872462 2.039186 2.595285 2.093996 1.921495 1.888325 2.005603 2.055792 2.209903 2.335968 2.662516 2.538357 2.717127 2.833016 2.101994 2.570469 2.626278 2.405719 2.354263 2.284619 2.614482 2.661744 2.976063 2.730910 2.833484 2.710373 2.605775 3.262723 2.943334 2.896044 2.788403 2.946796 2.941708 2.880806 2.698677 2.904982 2.889995 2.927255 2.797566 3.007342 2.983841 3.063014 2.739610 2.790850 2.752900 2.683705 2.968511 3.000578 3.034293 2.960500 3.112108 3.619470 3.259895 4.829909 5.214995 6.420055 57.409512 57.406134 57.404824 57.404188 57.408221 57.396046 57.399090 57.394745 57.399249 57.392598 57.383087 80.073166 80.072516 105.852573 105.840763 135.434825 7.809671685005D+02 PT8148.300S 2017-06-21T02:20:00.000+02:00 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 F O O N N C C C C C C C C C C C H H H H H H H H H H H -0.174779 -0.396892 -0.192746 -0.375737 -0.531822 0.426608 -0.597778 0.124025 -0.202801 0.271087 -0.459934 -0.380657 -0.530411 -0.431736 0.144018 0.342398 0.255394 0.214868 0.248511 0.270569 0.306797 0.263126 0.252237 0.253347 0.264557 0.259484 0.378268 0.00000 -10.04001 -9.98374 -9.95319 -9.95119 -9.93920 -9.91751 -9.91337 -9.91247 -9.91122 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0.81431 0.82120 0.83074 0.86131 0.89969 0.90501 0.91392 0.92431 0.94031 0.94519 0.96274 0.98321 0.99443 1.00325 1.00462 1.01283 1.05680 1.08883 1.11284 1.13519 1.15959 1.18594 1.20611 1.22551 1.29865 1.30402 1.32303 1.42097 1.45985 1.49134 1.65086 1.73817 1.93773 22.27657 22.40502 22.48555 22.54958 22.57596 22.59370 22.63790 22.66163 22.69013 22.74049 22.79199 31.47557 31.48522 41.46898 41.54653 52.99927 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 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 -24.26432 -18.81612 -18.77062 -14.05229 -13.98203 -10.04001 -9.98374 -9.95319 -9.95119 -9.93920 -9.91751 -9.91337 -9.91247 -9.91122 -9.90959 -9.90861 -1.09117 -1.02243 -0.94125 -0.90635 -0.81811 -0.77719 -0.73663 -0.68753 -0.67978 -0.65726 -0.62150 -0.58147 -0.54890 -0.54181 -0.51223 -0.50157 -0.48450 -0.45945 -0.44320 -0.43140 -0.42171 -0.41532 -0.40172 -0.39781 -0.39326 -0.38830 -0.38491 -0.37101 -0.36844 -0.35537 -0.33977 -0.33535 -0.32580 -0.31392 -0.30141 -0.29224 -0.27904 -0.25112 -0.23908 -0.20884 -0.19469 -0.17813 -0.05663 -0.05282 -0.01814 0.01244 0.03724 0.04204 0.05138 0.06360 0.09286 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 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0.268916 0.309776 0.261329 0.256841 0.252684 0.294311 0.271625 0.380083 0.00000 -3.58600541e-01 -1.73976864e+00 9.79803108e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9115 -4.4221 0.2490 4.5219 -101.4846 -80.6750 -91.6261 -0.5835 8.8457 -1.5975 -10.2227 10.5869 -0.3642 -0.5835 8.8457 -1.5975 -11.7548 -34.6404 -2.5563 24.7858 -62.0370 -27.2777 4.4839 15.9588 18.4070 -16.1329 -3646.5604 -995.9264 -368.7078 -46.1125 201.9352 -1.8931 -35.9330 28.6199 18.4291 -730.0489 -608.6436 -218.2183 -25.2699 9.2995 -21.1315 0 -784.6211339 2.669E-9 9.737E-5 -7.6003413,7.8711014,-0.2707601,-0.4338327,6.5765789,-1.1876918 C01 [X(C11H11F1N2O2)] -0.3586005 -1.7397686 0.0979803 @ -0.000000964 -0.000011374 -0.000008346 0.000092296 -0.000055081 0.000124290 -0.000035028 0.000170042 -0.000192900 -0.000045031 -0.000023159 -0.000007521 -0.000287740 0.000154169 -0.000013314 -0.000024145 0.000167324 -0.000014231 -0.000113955 -0.000012426 0.000069973 0.000041189 -0.000097841 0.000066002 0.000524453 -0.000298029 -0.000129805 0.000039976 0.000009374 0.000000614 0.000012625 -0.000071020 0.000053847 -0.000031788 0.000041471 -0.000047900 -0.000044443 0.000038666 -0.000029298 0.000015306 -0.000061126 0.000024557 -0.000234133 -0.000032986 0.000083724 0.000083098 0.000060798 -0.000005529 -0.000037309 -0.000014421 -0.000034882 0.000008032 0.000016018 0.000014639 -0.000032436 0.000043284 0.000030991 -0.000008175 -0.000002485 0.000008984 0.000026933 0.000014566 0.000000138 -0.000005174 -0.000006945 0.000005237 0.000006467 -0.000007605 0.000002669 -0.000040181 0.000016897 -0.000026308 0.000062963 0.000045196 0.000025165 0.000027596 -0.000062049 0.000020141 -0.000000431 -0.000021259 -0.000020938 211.1283031999999 AuxInfo=1/0/N:14,12,7,13,11,6,16,8,9,10,15,1,5,4,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,16.1/rA:27FOO1NNC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s4s8;s4s6;s8;s10;s12;s2s3s9;s1s13s14;s7;s7;s9;s11;s4;s12;s13;s14;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000094937 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H11FN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.1283031999999 0 1 AuxInfo=1/0/N:14,12,7,13,11,6,16,8,9,10,15,1,5,4,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,16.1/rA:27FOO1NNC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s4s8;s4s6;s8;s10;s12;s2s3s9;s1s13s14;s7;s7;s9;s11;s4;s12;s13;s14;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12782.inp" -scrdir="/scratch/" chk=000094937-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000094937 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 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000560 0.000100 0.017044 0.004548 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.580672e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1070.1057720736 182 428 182 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.1283031999999 AuxInfo=1/0/N:14,12,7,13,11,6,16,8,9,10,15,1,5,4,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,16.1/rA:27FOO1NNC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s4s8;s4s6;s8;s10;s12;s2s3s9;s1s13s14;s7;s7;s9;s11;s4;s12;s13;s14;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.385125 0.000000 6.842898 2.320478 0.000000 4.945694 4.655946 5.794632 0.000000 8.795335 3.517098 2.859630 6.028682 0.000000 5.635127 3.387686 3.859282 2.290747 3.912355 0.000000 6.820296 3.359996 3.192541 3.751609 2.557286 1.507157 0.000000 4.209575 3.496405 3.911410 2.284151 4.883241 1.456820 2.653581 0.000000 7.506990 2.425296 2.462962 4.647184 1.467811 2.619644 1.585763 3.563980 0.000000 3.676146 4.329535 5.216038 1.396065 6.085833 2.336055 3.803598 1.441710 4.686453 0.000000 5.949035 4.157836 5.112281 1.405045 4.822039 1.394646 2.591468 2.283996 3.534744 2.282762 0.000000 3.712628 3.679768 3.501619 3.620172 5.207446 2.645659 3.350966 1.421148 4.061641 2.466215 3.690405 0.000000 2.412159 5.163183 6.022466 2.547327 7.307541 3.691999 5.100694 2.505979 5.911784 1.413589 3.668945 2.894381 0.000000 2.424006 4.598172 4.572015 4.183520 6.563752 3.862275 4.739332 2.441876 5.398524 2.809534 4.656590 1.407668 2.491915 0.000000 6.778440 1.389742 1.253601 4.949283 2.408454 3.100107 2.531846 3.426015 1.523670 4.603413 4.183796 3.475413 5.573636 4.646490 0.000000 1.414693 5.222673 5.693887 3.732947 7.450867 4.222361 5.415451 2.795171 6.146872 2.379279 4.606266 2.436181 1.400455 1.417301 5.530425 0.000000 6.760008 3.821782 2.950563 4.414615 2.770583 2.164808 1.107386 2.858429 2.185076 4.187044 3.424883 3.122914 5.338258 4.511486 2.746178 5.404190 0.000000 7.688255 4.264120 4.140747 4.102262 2.728785 2.155346 1.107285 3.497719 2.164377 4.452786 2.770907 4.337036 5.815999 5.701139 3.455140 6.277826 1.779528 0.000000 7.787864 2.441015 3.306609 4.447932 2.117214 2.829215 2.197420 3.886028 1.103187 4.738852 3.328909 4.631906 6.000928 5.892064 2.145443 6.434363 3.087271 2.515596 0.000000 6.983849 4.742314 5.766255 2.174586 4.941050 2.248446 3.003753 3.354005 3.814578 3.307970 1.088817 4.742427 4.648759 5.744319 4.745870 5.665742 3.953203 2.798717 3.402725 0.000000 5.293438 5.460102 6.764538 1.017275 6.899168 3.266410 4.681112 3.268995 5.528564 2.152522 2.159190 4.549546 2.908180 4.942881 5.871094 4.253300 5.389381 4.912837 5.202214 2.553870 0.000000 4.592074 3.602774 2.751121 4.478559 4.653821 2.990526 3.178711 2.194409 3.739119 3.468928 4.260892 1.094971 3.989261 2.170540 3.051451 3.430495 2.667324 4.199371 4.519769 5.228239 5.457778 0.000000 2.641507 6.009774 7.055895 2.924210 8.245999 4.550011 6.017554 3.513544 6.822305 2.216044 4.246158 3.987326 1.093472 3.473872 6.538708 2.173881 6.334920 6.647153 6.796126 5.098377 2.901786 5.082030 0.000000 2.624974 5.165560 4.816982 5.276907 7.098246 4.808985 5.502035 3.446935 6.059677 3.901984 5.704974 2.189635 3.459128 1.093553 5.144029 2.171251 5.116748 6.495745 6.651289 6.788308 6.028886 2.525867 4.342531 0.000000 8.813572 3.850611 2.517451 6.552059 1.024742 4.325426 2.937861 5.096868 2.101637 6.420291 5.418356 5.155115 7.552997 6.477441 2.553220 7.515948 2.751825 3.245540 2.986320 5.669151 7.482477 4.417211 8.554090 6.872237 0.000000 9.461882 4.372848 3.847813 6.283644 1.022534 4.233180 2.827158 5.391942 2.112580 6.521478 4.966206 5.871699 7.822598 7.263042 3.346211 8.082894 3.116844 2.576178 2.499139 4.885016 7.094133 5.374599 8.719250 7.857288 1.715757 0.000000 6.054743 0.996765 2.403795 5.163547 4.269510 4.047407 4.122995 3.819760 3.290417 4.607291 4.870787 3.681533 5.196724 4.359494 1.962697 5.036533 4.408206 5.107268 3.427364 5.562984 5.955845 3.582435 6.042997 4.764635 4.424808 5.195588 0.000000 C11H11FN2O2 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 0 211.1283031999999 AuxInfo=1/0/N:14,12,7,13,11,6,16,8,9,10,15,1,5,4,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,16.1/rA:27FOO1NNC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s4s8;s4s6;s8;s10;s12;s2s3s9;s1s13s14;s7;s7;s9;s11;s4;s12;s13;s14;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9437240 0.3323241 0.2750642 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= 7021 NPrTT= 36415 LenC2= 6424 LenP2D= 21858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.47D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -784.336148104893 -784.313381637330 0.022766467563 -784.518166112326 -0.204784474995 -784.400321719308 0.117844393017 -784.599771214751 -0.199449495442 -784.618949721981 -0.019178507230 -784.620799494648 -0.001849772667 -784.620944765183 -0.000145270535 -784.620963156617 -0.000018391435 -784.620964901362 -0.000001744744 -784.621128777659 -0.000163876297 -784.621129131769 -0.000000354110 -784.621129078719 0.000000053050 -784.621129203021 -0.000000124302 -784.621129210975 -0.000000007954 -784.621129211464 -0.000000000489 -784.621129211525 -0.000000000061 -784.621129211562 -0.000000000038 -784.621129212 18 7.809671817391e+02 -3.976302781292e+03 1.340608698268e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741787. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.56D-15 1.19D-09 XBig12= 3.47D+02 9.78D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.56D-15 1.19D-09 XBig12= 8.61D+01 1.81D+00. 81 vectors produced by pass 2 Test12= 8.56D-15 1.19D-09 XBig12= 7.20D-01 6.55D-02. 81 vectors produced by pass 3 Test12= 8.56D-15 1.19D-09 XBig12= 3.07D-04 1.38D-03. 66 vectors produced by pass 4 Test12= 8.56D-15 1.19D-09 XBig12= 6.06D-08 2.27D-05. 9 vectors produced by pass 5 Test12= 8.56D-15 1.19D-09 XBig12= 5.27D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.19D-09 XBig12= 1.40D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 401 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.067 16.365 148.880 -16.756 16.183 87.373 296.853 38.184 326.638 -43.508 65.943 161.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1491.700S 2017-06-21T02:26:29.000+02:00 -24.26432 -18.81612 -18.77062 -14.05229 -13.98203 -10.04001 -9.98374 -9.95319 -9.95119 -9.93919 -9.91751 -9.91337 -9.91247 -9.91122 -9.90959 -9.90861 -1.09117 -1.02243 -0.94125 -0.90635 -0.81811 -0.77718 -0.73663 -0.68753 -0.67978 -0.65726 -0.62149 -0.58147 -0.54890 -0.54181 -0.51222 -0.50157 -0.48450 -0.45945 -0.44320 -0.43140 -0.42171 -0.41532 -0.40172 -0.39781 -0.39326 -0.38830 -0.38491 -0.37101 -0.36844 -0.35537 -0.33977 -0.33535 -0.32580 -0.31392 -0.30141 -0.29224 -0.27904 -0.25112 -0.23908 -0.20884 -0.19469 -0.17813 -0.05663 -0.05282 -0.01814 0.01244 0.03724 0.04204 0.05138 0.06360 0.09286 0.10859 0.11214 0.12147 0.12399 0.12923 0.13503 0.14817 0.15743 0.16454 0.16712 0.17718 0.17870 0.18592 0.19521 0.20358 0.21134 0.24145 0.24840 0.25455 0.26322 0.27370 0.27684 0.29833 0.31315 0.32120 0.32815 0.33276 0.34176 0.34435 0.34804 0.35652 0.36559 0.37045 0.37986 0.39124 0.40190 0.40312 0.41497 0.41896 0.42257 0.45039 0.45245 0.46950 0.47467 0.47826 0.48250 0.50301 0.51278 0.52173 0.54279 0.54621 0.55993 0.58808 0.59229 0.60834 0.61509 0.62620 0.65661 0.67245 0.68740 0.70212 0.74195 0.74723 0.77712 0.78652 0.80893 0.81431 0.82119 0.83074 0.86131 0.89969 0.90501 0.91392 0.92431 0.94031 0.94519 0.96274 0.98321 0.99442 1.00325 1.00462 1.01283 1.05680 1.08882 1.11284 1.13519 1.15959 1.18595 1.20611 1.22552 1.29866 1.30403 1.32303 1.42098 1.45985 1.49134 1.65086 1.73817 1.93773 22.27657 22.40502 22.48555 22.54958 22.57596 22.59370 22.63790 22.66163 22.69013 22.74049 22.79199 31.47557 31.48522 41.46898 41.54653 52.99927 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 F O O N N C C C C C C C C C C C H H H H H H H H H H H -0.214094 -0.400034 -0.250434 -0.409979 -0.576513 0.426407 -0.594351 0.100159 -0.170352 0.282256 -0.436810 -0.372799 -0.506772 -0.416842 0.190198 0.355964 0.230026 0.212076 0.256345 0.268917 0.309781 0.261320 0.256838 0.252679 0.294310 0.271622 0.380082 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 F O O N N C C C C C C C C C C C -0.214094 -0.019952 -0.250434 -0.100199 -0.010581 0.426407 -0.152249 0.100159 0.085993 0.282256 -0.167893 -0.111479 -0.249934 -0.164163 0.190198 0.355964 0.00000 3.90913494e-01 1.73164413e+00 1.16490894e-01 1.71067458e+02 1.63648701e+01 1.48879665e+02 -1.67561503e+01 1.61830906e+01 8.73727367e+01 -9.3687 -4.9092 -0.0006 0.0001 0.0006 5.0387 32.6632 42.7406 53.4143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6012 42.7188 53.4075 71.7974 119.1830 162.4216 209.6715 228.7986 249.9092 275.7805 293.2755 311.5415 347.3202 388.2695 427.2895 444.6321 466.5998 474.1029 517.7754 551.4558 584.8745 599.8778 606.8640 613.2543 631.0030 690.5801 726.2047 747.0723 756.2340 772.9523 793.3148 803.6541 810.5594 839.1456 935.2675 938.5332 940.6737 966.3362 1055.8199 1064.5227 1088.8076 1104.3451 1126.1953 1128.8676 1147.8166 1186.6916 1237.6727 1248.9923 1268.4855 1287.8628 1297.8893 1313.5433 1336.7028 1389.8568 1405.4161 1411.4517 1460.5807 1465.8945 1491.0835 1561.2632 1592.9257 1612.2601 1634.8014 1664.1581 2983.2620 3037.7338 3058.3851 3147.3705 3169.4627 3177.7607 3219.6836 3469.4011 3498.8744 3605.7948 3613.5996 5.3014 6.8727 9.7862 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