Gaussian 09 GINC-KIMIK2072 CBGUSER 000126917 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 237.16730319999988 0 1 AuxInfo=1/0/N:13,14,15,11,16,9,12,10,2,8,7,6,3,4,5,1/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1,14.1/rA:24SFO1O1ONN2N2C3C3C3C3CCC3C3HHHHHHHH/rB:;s1;s1;;s1;s5;s5;s1;s7s9;s9;s8s10;s6;s6;s11;s2s12s15;s11;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5470.inp" -scrdir="/scratch/" chk=000126917.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000126917 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 5 5 6 6 7 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 3 4 6 9 16 7 8 13 14 10 12 10 11 12 15 17 16 18 19 20 21 22 23 16 24 1.4607 1.4608 1.7316 1.7402 1.336 1.3844 1.3844 1.485 1.4851 1.3388 1.339 1.407 1.4067 1.4579 1.4198 1.0893 1.407 1.0947 1.0934 1.0935 1.0931 1.0934 1.0948 1.4066 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 7 1 1 13 5 5 1 1 10 7 7 9 9 9 15 8 8 10 6 6 6 18 18 19 6 6 6 21 21 22 11 11 16 2 2 12 1 1 1 1 1 1 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 4 6 9 6 9 9 8 13 14 14 10 12 10 11 11 9 12 12 15 17 17 10 16 16 18 19 20 19 20 20 21 22 23 22 23 23 16 24 24 12 15 15 118.1963 108.6088 108.427 108.6233 108.4108 103.5998 111.8708 117.4862 117.4435 111.9633 105.8766 105.8756 124.7073 120.9106 114.3821 129.4641 108.1933 122.3426 123.2712 119.7081 117.0202 108.1837 129.4704 122.3459 109.4494 110.9768 110.6827 108.8273 107.1658 109.6431 110.6835 110.7758 109.6791 109.7251 107.1216 108.7657 123.2779 118.2821 118.4399 123.3954 122.2242 114.3803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 9 9 3 3 4 4 6 6 8 7 1 1 1 14 14 14 1 1 1 13 13 13 5 5 5 5 1 1 11 11 1 1 10 10 7 7 9 9 9 9 17 17 8 8 10 10 11 11 24 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 6 6 6 6 6 6 9 9 9 9 9 9 7 8 13 13 13 13 13 13 14 14 14 14 14 14 10 10 12 12 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 13 14 13 14 13 14 10 11 10 11 10 11 10 12 18 19 20 18 19 20 21 22 23 21 22 23 9 12 10 16 7 12 7 12 15 17 15 17 8 16 8 16 16 24 16 24 2 15 2 15 2 12 2 12 -175.1213 -36.9413 55.1186 -166.7014 -59.9952 78.1847 25.2435 -154.773 154.7228 -25.2937 -90.0121 89.9714 -0.0013 -0.0036 -159.0075 80.8649 -41.1111 60.6402 -59.4874 178.5366 47.5182 -74.4252 165.5022 -172.1111 65.9455 -54.1271 179.9981 0.0054 0.0067 179.9971 -0.0152 179.9766 -179.9996 -0.0079 -179.9832 -0.2593 0.0019 179.7258 -0.0079 -179.999 179.9988 0.0076 0.005 179.942 -179.7257 0.2112 -0.0726 -179.9897 179.9166 -0.0006 -179.9237 -0.0054 0.1395 -179.9423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 144 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 6225 LenP2D= 20752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.07D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00465 0.00512 0.00749 0.01430 0.01686 0.01832 0.01886 0.01941 0.01972 0.01986 0.02013 0.02211 0.03716 0.05528 0.06866 0.07000 0.07672 0.07778 0.08926 0.10065 0.13120 0.14732 0.15450 0.15853 0.15990 0.16001 0.16005 0.16034 0.16179 0.17130 0.17653 0.19787 0.20233 0.21991 0.22553 0.24765 0.24837 0.25076 0.25617 0.26453 0.29439 0.32504 0.33973 0.34141 0.34285 0.34361 0.34409 0.34433 0.34497 0.34837 0.34912 0.35927 0.41000 0.41725 0.42826 0.43214 0.44555 0.44838 0.46021 0.46875 0.54152 0.57213 0.57769 0.64501 0.89939 RFO step: Lambda=-9.72511659D-08. 1 2 0.00077602 0.00000040 0.00000040 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 3.06016 3.07005 3.52571 3.63854 2.62769 2.72868 2.72346 2.79260 2.79546 2.57576 2.56968 2.69871 2.62018 2.76466 2.72587 2.07107 2.70684 2.08767 2.10234 2.08366 2.08288 2.09672 2.08876 2.61568 2.06614 2.14305 1.85997 1.88137 1.84180 1.79620 1.93899 1.96621 1.95519 1.98081 2.04844 1.81017 1.80330 2.15000 2.04381 2.08799 2.28635 1.91379 2.08286 2.11818 2.06781 2.09708 1.93129 2.27113 2.08065 1.86830 1.98760 1.90721 1.89262 1.88159 1.92290 1.90512 1.98802 1.86546 1.90582 1.88769 1.90908 2.09907 2.09754 2.08650 2.07521 2.11043 2.09754 -3.04758 -0.67799 0.93188 -2.98172 -1.00269 1.36689 0.88282 -2.20184 -3.11261 0.08591 -1.14896 2.04956 -0.00372 0.00111 -2.78625 1.40536 -0.75307 1.15969 -0.93188 -3.09031 0.63007 -1.50487 2.66781 2.95601 0.82108 -1.28942 3.12510 0.00467 0.00186 -3.12330 0.08819 -3.07627 -3.11171 0.00701 3.08302 -0.04229 -0.00376 -3.12907 -0.00441 3.12278 -3.12767 -0.00048 -0.00645 -3.13504 3.11860 -0.01000 -0.02347 3.11436 3.13574 -0.00961 -3.13237 0.01307 -0.00369 -3.14144 0.00000 0.00009 0.00004 0.00001 -0.00010 -0.00001 -0.00001 0.00006 0.00004 0.00000 0.00000 0.00005 0.00001 0.00006 -0.00002 0.00001 0.00005 0.00001 0.00004 0.00002 0.00003 0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00006 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00012 0.00016 -0.00013 0.00011 -0.00005 0.00002 0.00001 -0.00002 -0.00003 -0.00008 -0.00007 0.00006 -0.00001 0.00016 -0.00001 0.00002 0.00004 0.00002 0.00008 0.00002 0.00003 0.00008 0.00003 -0.00002 0.00002 -0.00015 0.00007 0.00026 0.00012 0.00009 -0.00046 0.00005 0.00005 -0.00003 0.00002 -0.00002 -0.00002 0.00011 -0.00015 0.00004 0.00009 0.00000 -0.00009 0.00003 0.00002 -0.00005 0.00000 0.00000 0.00000 -0.00008 0.00002 0.00001 0.00000 0.00004 0.00000 0.00010 -0.00002 0.00010 -0.00006 -0.00008 -0.00005 -0.00001 -0.00003 0.00004 0.00002 -0.00004 0.00003 -0.00099 -0.00093 -0.00092 -0.00086 -0.00088 -0.00082 -0.00097 -0.00092 -0.00095 -0.00090 -0.00096 -0.00090 0.00005 -0.00019 -0.00014 -0.00010 -0.00013 -0.00018 -0.00015 -0.00017 -0.00082 -0.00081 -0.00081 -0.00075 -0.00073 -0.00073 0.00018 0.00011 0.00025 -0.00004 -0.00015 -0.00007 -0.00021 -0.00014 0.00016 0.00034 0.00021 0.00039 -0.00024 0.00001 -0.00030 -0.00005 -0.00010 -0.00001 -0.00028 -0.00020 0.00027 0.00047 -0.00004 0.00016 0.00011 -0.00009 0.00003 -0.00018 -0.00001 -0.00001 0.00046 0.00004 -0.00012 -0.00004 -0.00003 0.00017 0.00012 0.00002 0.00002 0.00003 0.00002 0.00007 -0.00004 0.00002 0.00006 0.00001 0.00002 0.00002 0.00005 0.00003 0.00000 -0.00001 0.00002 0.00005 -0.00006 0.00011 -0.00008 0.00001 -0.00003 0.00006 -0.00024 -0.00025 -0.00024 -0.00004 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00004 -0.00004 0.00000 -0.00004 0.00006 -0.00002 -0.00016 0.00004 -0.00004 0.00005 0.00003 0.00008 -0.00008 0.00004 -0.00012 0.00000 -0.00001 0.00017 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00114 0.00028 0.00117 0.00031 0.00121 0.00036 0.00051 0.00050 0.00063 0.00062 0.00053 0.00053 0.00007 0.00000 -0.00083 -0.00081 -0.00090 0.00006 0.00009 -0.00001 -0.00026 -0.00024 -0.00039 -0.00116 -0.00114 -0.00129 -0.00005 -0.00011 -0.00007 -0.00009 0.00006 0.00013 0.00007 0.00013 -0.00024 0.00002 -0.00025 0.00001 0.00013 0.00014 0.00007 0.00009 0.00014 0.00015 -0.00013 -0.00011 0.00016 -0.00018 0.00014 -0.00020 -0.00026 0.00010 -0.00027 0.00008 0.00011 0.00016 0.00033 0.00015 -0.00017 -0.00002 -0.00001 0.00016 0.00009 -0.00006 -0.00005 0.00009 0.00001 0.00023 -0.00005 0.00004 0.00010 0.00003 0.00010 0.00003 0.00008 0.00011 0.00003 -0.00003 0.00004 -0.00011 0.00001 0.00037 0.00004 0.00009 -0.00049 0.00011 -0.00018 -0.00027 -0.00022 -0.00006 -0.00003 0.00014 -0.00017 0.00003 0.00008 0.00002 -0.00010 0.00007 -0.00002 -0.00005 -0.00004 0.00007 -0.00002 -0.00024 0.00006 -0.00004 0.00005 0.00008 0.00008 0.00003 0.00002 -0.00002 -0.00005 -0.00009 0.00012 -0.00003 -0.00002 0.00005 0.00000 -0.00005 0.00004 0.00015 -0.00064 0.00024 -0.00055 0.00033 -0.00046 -0.00047 -0.00042 -0.00032 -0.00027 -0.00043 -0.00038 0.00012 -0.00019 -0.00097 -0.00091 -0.00103 -0.00012 -0.00006 -0.00018 -0.00109 -0.00105 -0.00120 -0.00191 -0.00187 -0.00202 0.00013 -0.00001 0.00018 -0.00013 -0.00009 0.00005 -0.00015 0.00000 -0.00008 0.00036 -0.00004 0.00040 -0.00012 0.00016 -0.00023 0.00004 0.00004 0.00014 -0.00041 -0.00031 0.00044 0.00029 0.00011 -0.00004 -0.00015 0.00000 -0.00025 -0.00010 3.06027 3.07021 3.52604 3.63869 2.62752 2.72866 2.72345 2.79276 2.79556 2.57570 2.56963 2.69880 2.62019 2.76489 2.72583 2.07111 2.70694 2.08770 2.10244 2.08369 2.08297 2.09683 2.08879 2.61566 2.06618 2.14294 1.85999 1.88174 1.84184 1.79629 1.93850 1.96632 1.95501 1.98054 2.04822 1.81011 1.80328 2.15014 2.04364 2.08802 2.28643 1.91381 2.08276 2.11825 2.06778 2.09703 1.93125 2.27120 2.08063 1.86806 1.98766 1.90718 1.89267 1.88166 1.92298 1.90514 1.98804 1.86544 1.90577 1.88760 1.90920 2.09905 2.09752 2.08655 2.07522 2.11038 2.09758 -3.04743 -0.67864 0.93213 -2.98227 -1.00236 1.36643 0.88235 -2.20226 -3.11293 0.08564 -1.14939 2.04918 -0.00360 0.00093 -2.78723 1.40445 -0.75411 1.15957 -0.93194 -3.09049 0.62898 -1.50592 2.66662 2.95410 0.81921 -1.29144 3.12522 0.00467 0.00203 -3.12343 0.08810 -3.07622 -3.11185 0.00701 3.08294 -0.04193 -0.00379 -3.12867 -0.00452 3.12294 -3.12790 -0.00044 -0.00641 -3.13491 3.11818 -0.01031 -0.02304 3.11465 3.13585 -0.00966 -3.13251 0.01307 -0.00394 -3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000022 0.003533 0.000776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.399827e-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 1 1 1 1 2 5 5 6 6 7 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 3 4 6 9 16 7 8 13 14 10 12 10 11 12 15 17 16 18 19 20 21 22 23 16 24 1.6194 1.6246 1.8657 1.9254 1.3905 1.444 1.4412 1.4778 1.4793 1.363 1.3598 1.4281 1.3865 1.463 1.4425 1.096 1.4324 1.1047 1.1125 1.1026 1.1022 1.1095 1.1053 1.3842 1.0934 -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 = 0.0001|-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 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 3 3 3 4 4 6 7 1 1 13 5 5 1 1 10 7 7 9 9 9 15 8 8 10 6 6 6 18 18 19 6 6 6 21 21 22 11 11 16 2 2 12 1 1 1 1 1 1 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 4 6 9 6 9 9 8 13 14 14 10 12 10 11 11 9 12 12 15 17 17 10 16 16 18 19 20 19 20 20 21 22 23 22 23 23 16 24 24 12 15 15 122.7878 106.5686 107.7947 105.5271 102.9145 111.0958 112.6555 112.0241 113.492 117.3671 103.7152 103.3216 123.1857 117.1018 119.6329 130.998 109.6522 119.3393 121.3629 118.4766 120.1539 110.6548 130.1263 119.2125 107.0458 113.8812 109.2753 108.4392 107.807 110.1741 109.1551 113.9052 106.883 109.1955 108.1569 109.3822 120.2681 120.1803 119.5474 118.901 120.9187 120.1799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 4 9 9 3 3 4 4 6 6 8 7 1 1 1 14 14 14 1 1 1 13 13 13 5 5 5 5 1 1 11 11 1 1 10 10 7 7 9 9 9 9 17 17 8 8 10 10 11 11 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 6 6 6 6 6 6 9 9 9 9 9 9 7 8 13 13 13 13 13 13 14 14 14 14 14 14 10 10 12 12 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 13 14 13 14 13 14 10 11 10 11 10 11 10 12 18 19 20 18 19 20 21 22 23 21 22 23 9 12 10 16 7 12 7 12 15 17 15 17 8 16 8 16 16 24 16 24 2 15 2 15 2 12 2 -174.6133 -38.8461 53.393 -170.8398 -57.45 78.3172 50.5819 -126.1563 -178.3395 4.9223 -65.8305 117.4313 -0.213 0.0637 -159.6405 80.5212 -43.1479 66.4456 -53.3927 -177.0618 36.1001 -86.2228 152.8544 169.3672 47.0443 -73.8785 179.0548 0.2678 0.1063 -178.9518 5.0531 -176.2574 -178.2876 0.4019 176.6442 -2.4232 -0.2153 -179.2828 -0.2526 178.9223 -179.2024 -0.0275 -0.3696 -179.6247 178.6823 -0.5728 -1.345 178.4394 179.6648 -0.5508 -179.4713 0.7487 -0.2115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.16730319999988 AuxInfo=1/0/N:13,14,15,11,16,9,12,10,2,8,7,6,3,4,5,1/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1,14.1/rA:24SFO1O1ONN2N2C3C3C3C3CCC3C3HHHHHHHH/rB:;s1;s1;;s1;s5;s5;s1;s7s9;s9;s8s10;s6;s6;s11;s2s12s15;s11;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.038056 0.000000 1.460665 6.683544 0.000000 1.460767 6.607115 2.506730 0.000000 4.616554 4.309416 4.311673 5.873049 0.000000 1.731559 6.661184 2.597309 2.597622 5.200438 0.000000 3.272955 4.678959 2.954030 4.580568 1.384432 3.935127 0.000000 5.048382 2.994686 5.084674 6.134675 1.384407 5.667736 2.293725 0.000000 1.740174 4.299247 2.601665 2.601483 3.559195 2.728286 2.483298 3.600625 0.000000 2.792149 3.748218 3.062143 3.895392 2.173305 3.586729 1.338835 2.266407 1.407010 0.000000 2.742652 3.710597 3.867291 2.983882 4.469003 3.538913 3.662905 4.083435 1.406734 2.364902 0.000000 4.145560 2.415379 4.501416 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74090 1.22758 0.97503 1.00637 1.14740 0.40797 1.79883 1.80097 1.79886 0.20853 0.20661 0.20878 0.73697 0.76986 0.73144 0.43617 0.20388 0.43910 1.13096 0.86129 1.03024 0.90633 1.13778 1.41889 1.37611 0.31772 0.46292 0.47365 1.13259 0.85898 0.96306 1.02488 1.24278 0.99527 1.15404 0.45295 0.28819 0.40486 1.13257 0.85901 0.96073 1.01940 1.19917 1.06673 1.13069 0.42406 0.34720 0.39144 1.13286 0.85856 1.00979 0.90570 0.92916 1.17255 1.19394 0.15138 0.32215 0.40625 1.15943 0.83085 0.82354 0.79887 1.18143 0.92587 0.90238 0.45771 0.09612 0.14491 1.16026 0.82954 0.94121 0.83967 0.86790 1.00089 0.89169 0.10774 0.11711 0.24722 1.16024 0.82963 0.93982 0.82790 1.03102 0.83587 0.89710 0.20155 0.03871 0.25731 1.17417 0.81387 0.73609 0.57719 0.87831 0.93234 0.86867 -0.07026 0.13199 0.21671 1.17428 0.81367 0.77179 0.38285 0.91650 0.88429 0.83579 -0.13228 0.01141 0.19887 1.17441 0.81400 0.75798 0.54652 0.92190 0.94071 0.73886 -0.00299 0.05888 0.19748 1.17424 0.81380 0.77403 0.33540 0.89334 0.91125 0.84959 0.10011 -0.02869 0.23503 1.17424 0.81437 0.73480 0.69159 0.95976 0.84001 0.89587 0.20023 0.12061 0.18093 1.17424 0.81437 0.73539 0.69162 0.95547 0.83462 0.90509 0.19104 0.11657 0.17710 1.17434 0.81414 0.75128 0.55339 0.89740 0.94949 0.78473 0.01558 0.14616 0.24666 1.17437 0.81399 0.77848 0.25708 0.74669 0.94837 0.83548 0.01508 0.02969 0.15784 0.50969 0.20669 0.51132 0.22900 0.51686 0.26283 0.51198 0.22316 0.50873 0.20033 0.51777 0.26074 0.51119 0.24507 0.51000 0.21880 -0.8004 -4.1945 -4.9082 6.5058 -114.4003 -100.4337 -100.3890 4.6717 -16.6641 -0.6321 -9.3260 4.6406 4.6854 4.6717 -16.6641 -0.6321 -62.9957 -33.0607 -19.6600 -26.1152 -1.9791 -35.7367 -28.3535 6.4313 -12.8080 0.7692 -3105.1429 -1088.9003 -573.8168 52.8287 -129.7819 48.7688 -3.1829 -43.5781 6.9470 -685.7669 -559.5238 -296.8082 15.0760 -36.5012 4.4583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.16730319999988 AuxInfo=1/0/N:13,14,15,11,16,9,12,10,2,8,7,6,3,4,5,1/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1,14.1/rA:24SFO1O1ONN2N2C3C3C3C3CCC3C3HHHHHHHH/rB:;s1;s1;;s1;s5;s5;s1;s7s9;s9;s8s10;s6;s6;s11;s2s12s15;s11;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.172617 0.000000 1.619367 6.839254 0.000000 1.624602 6.660037 2.847985 0.000000 4.823897 4.346698 4.825362 6.220667 0.000000 1.865725 7.144440 2.797572 2.782635 5.178637 0.000000 3.427977 4.740233 3.464149 4.899873 1.443955 3.809950 0.000000 5.274979 2.986199 5.516602 6.426178 1.441196 5.873352 2.401088 0.000000 1.925435 4.252297 2.869740 2.782957 3.624169 3.126371 2.539943 3.649504 0.000000 2.959203 3.763629 3.423211 4.140727 2.208201 3.764307 1.363034 2.322270 1.428095 0.000000 2.839413 3.732558 3.932083 2.943452 4.569804 4.117902 3.746529 4.176812 1.386541 2.433115 0.000000 4.307786 2.431156 4.790822 5.263628 2.197561 5.131250 2.310735 1.359817 2.495444 1.462996 2.831380 0.000000 2.780755 7.032758 4.101677 3.149483 5.669671 1.477781 4.465544 6.138189 3.485083 4.187004 4.131769 5.321978 0.000000 2.805281 7.465630 3.078900 4.103380 4.623648 1.479295 3.359642 5.618882 3.740745 3.845453 4.976896 5.206964 2.526259 0.000000 4.213910 2.413987 5.157053 4.368098 4.574536 5.383079 4.188716 3.745361 2.466798 2.843414 1.442470 2.441536 5.265197 6.080940 0.000000 4.782736 1.390515 5.497073 5.327453 3.616106 5.793347 3.645102 2.532089 2.861821 2.497523 2.451406 1.432396 5.766407 6.174202 1.384161 0.000000 2.886127 4.616830 4.106319 2.370570 5.605249 4.209157 4.661650 5.271548 2.138390 3.420485 1.095963 3.927255 4.139406 5.315868 2.206830 3.439788 0.000000 3.713315 8.041162 4.871048 4.011076 6.458943 2.088406 5.292820 7.028686 4.570877 5.181170 5.230680 6.313010 1.104747 2.809094 6.339838 6.807107 5.193681 0.000000 3.217476 6.305966 4.544006 3.765031 5.048349 2.180061 4.030971 5.410365 3.288923 3.728753 3.899938 4.670843 1.112509 2.823026 4.798403 5.127758 4.132178 1.798785 0.000000 2.811886 7.033069 4.313246 2.578650 6.294705 2.115512 5.077553 6.580296 3.533596 4.530955 3.842883 5.586179 1.102623 3.449591 5.028572 5.775162 3.579477 1.783613 1.816467 0.000000 2.795261 7.614116 2.457015 4.241674 4.511532 2.114997 3.221924 5.613565 3.839349 3.860390 5.160201 5.267443 3.441542 1.102214 6.273895 6.315632 5.528311 3.814119 3.777215 4.220639 0.000000 3.297116 6.873938 3.674146 4.669356 3.842655 2.179358 2.767071 4.854722 3.643834 3.403551 4.888201 4.608164 2.782057 1.109537 5.785437 5.672670 5.415391 3.133278 2.622624 3.791115 1.802815 0.000000 3.706674 8.493428 3.939609 4.804112 5.562026 2.088010 4.383690 6.609916 4.795141 4.928001 5.974023 6.257367 2.866829 1.105326 7.099696 7.218078 6.226697 2.707797 3.294541 3.825662 1.787713 1.807435 0.000000 5.040704 2.648876 6.041266 4.896614 5.609419 6.234023 5.281154 4.662506 3.449275 3.936644 2.204963 3.432373 5.987174 7.051845 1.093354 2.145681 2.542673 7.036879 5.547917 5.594636 7.278516 6.793225 8.040537 0.000000 0.7826003 0.3392221 0.2807771 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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 6155 LenP2D= 20275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.30D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 180 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1195.57254070993 -1195.61470246579 -0.042161755864 -1195.65304561020 -0.038343144404 -1193.97448511719 1.678560493001 -1196.01238849940 -2.037903382205 -1196.02227388321 -0.009885383811 -1196.08450150380 -0.062227620588 -1196.09171324505 -0.007211741256 -1196.09560808340 -0.003894838347 -1196.09588145825 -0.000273374848 -1196.09590940887 -0.000027950626 -1196.09591271971 -0.000003310832 -1196.09575500640 0.000157713302 -1196.09575503659 -0.000000030181 -1196.09575523599 -0.000000199401 -1196.09575534367 -0.000000107683 -1196.09575540509 -0.000000061425 -1196.09575541066 -0.000000005561 -1196.09575541112 -0.000000000461 -1196.09575541118 -0.000000000060 -1196.09575541120 -0.000000000025 -1196.09575541 21 1.193419213469e+03 -5.422064715570e+03 1.728176169338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.14912579e-01 -1.65025820e+00 -1.93103658e+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 16 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.027737140 -0.002927071 -0.087409466 -0.033300992 -0.006198944 -0.006558980 0.013038627 0.144897866 0.060955130 0.057942138 -0.132275022 0.070008311 -0.006382031 0.020670193 -0.001855395 0.023488384 0.001525669 -0.047707879 0.038259840 0.021004899 0.006645293 -0.045684008 -0.001018182 -0.009083866 -0.058256952 -0.036997117 -0.009476612 -0.005863722 -0.003953337 -0.001763013 0.011035639 0.008228185 -0.000002366 0.003110482 0.008302210 0.001154029 0.003113283 0.002678744 0.012821853 0.002029561 -0.000790940 0.011458261 -0.022265751 -0.001440155 -0.005322398 0.056331579 -0.015116600 0.011747653 0.004074633 -0.001607591 0.003513321 0.004421256 0.002564806 -0.002430270 -0.010263737 -0.002915658 -0.007034659 0.001001986 -0.004451177 0.004639554 -0.001034846 0.003247720 0.004990295 -0.010003960 0.004201444 -0.006328144 0.004635182 -0.003780824 -0.002924420 -0.001689451 -0.003849117 -0.000036233 0.144897866 0.032861207 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1196.16791301936 -1196.16792446877 -0.000011449405 -1196.16792225294 0.000002215831 -1196.16792468099 -0.000002428058 -1196.16792472318 -0.000000042181 -1196.16792474195 -0.000000018776 -1196.16792474487 -0.000000002919 -1196.16792474508 -0.000000000211 -1196.16792474510 -0.000000000023 -1196.16792474510 0.000000000007 -1196.16792475 10 1.191680029051e+03 -5.325315454544e+03 1.681433455083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.15329 0.50052 0.18993 0.50580 0.23857 0.50864 0.27793 0.50577 0.21872 0.50325 0.21123 0.50890 0.26437 0.50596 0.24531 0.50504 0.21444 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 S F O O O N N N C C C C C C C C H H H H H H H H 0.994940 -0.151401 -0.505817 -0.534153 -0.112471 -0.251242 -0.033571 -0.006725 -0.205632 0.191168 -0.180185 -0.038921 -0.602606 -0.597206 -0.344815 0.283035 0.309551 0.255624 0.213427 0.275507 0.285516 0.226722 0.248730 0.280524 0.00000 -3.38505078e-01 -1.18969994e+00 -1.48220189e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8604 -3.0239 -3.7674 4.9069 -115.7112 -100.3226 -99.6457 8.5646 -17.6688 -0.5834 -10.4847 4.9039 5.5808 8.5646 -17.6688 -0.5834 -51.9795 6.9543 0.7168 -32.2489 19.7571 -28.4193 -22.5303 7.7557 7.7810 0.9001 -3428.2382 -1104.0432 -635.7738 47.1444 -100.0214 60.4985 118.3991 -0.5818 128.2846 -736.8692 -606.8520 -300.8040 55.9642 -37.9283 -4.5861 0 -1196.1679247 8.611E-9 3.417E-5 -7.7951179,3.6459417,4.1491763,6.3675441,-13.1363376,-0.4337224 C01 [X(C8H8F1N3O3S1)] -0.3385051 -1.1896999 -1.4822019 @ -0.000059889 0.000067222 0.000062329 0.000099771 0.000004109 0.000004222 0.000017127 0.000004448 -0.000008542 0.000033914 -0.000080485 0.000008610 0.000008985 -0.000068183 0.000013374 0.000088707 0.000000312 0.000011743 0.000002086 0.000031086 0.000003903 -0.000014008 0.000030964 0.000014881 0.000023895 -0.000021747 -0.000004697 0.000028757 0.000063735 -0.000007962 -0.000031007 -0.000006376 -0.000049340 -0.000060649 0.000020157 -0.000033362 -0.000029445 -0.000041588 -0.000050036 -0.000018312 0.000015216 -0.000027650 0.000011374 0.000006247 -0.000003764 -0.000075981 -0.000063402 0.000021745 0.000008629 -0.000008619 0.000019293 0.000015271 0.000028546 0.000005040 -0.000031439 0.000007676 -0.000019500 0.000009361 -0.000004667 0.000010371 -0.000007655 0.000021234 0.000023994 -0.000037283 0.000014733 -0.000016603 0.000016716 0.000000523 0.000015024 0.000001072 -0.000021142 0.000006926 237.16730319999988 AuxInfo=1/0/N:13,14,15,11,16,9,12,10,2,8,7,6,3,4,5,1/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1,14.1/rA:24SFO1O1ONN2N2C3C3C3C3CCC3C3HHHHHHHH/rB:;s1;s1;;s1;s5;s5;s1;s7s9;s9;s8s10;s6;s6;s11;s2s12s15;s11;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000126917 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H8FN3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.16730319999988 0 1 AuxInfo=1/0/N:13,14,15,11,16,9,12,10,2,8,7,6,3,4,5,1/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1,14.1/rA:24SFO1O1ONN2N2C3C3C3C3CCC3C3HHHHHHHH/rB:;s1;s1;;s1;s5;s5;s1;s7s9;s9;s8s10;s6;s6;s11;s2s12s15;s11;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6174.inp" -scrdir="/scratch/" chk=000126917-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 000126917 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000128 0.000043 0.050326 0.019162 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.898357e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1256.0340226426 184 428 184 63 63 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 24 24 24 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 0 237.16730319999988 AuxInfo=1/0/N:13,14,15,11,16,9,12,10,2,8,7,6,3,4,5,1/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1,14.1/rA:24SFO1O1ONN2N2C3C3C3C3CCC3C3HHHHHHHH/rB:;s1;s1;;s1;s5;s5;s1;s7s9;s9;s8s10;s6;s6;s11;s2s12s15;s11;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.172618 0.000000 1.619367 6.839254 0.000000 1.624602 6.660038 2.847985 0.000000 4.823898 4.346698 4.825363 6.220668 0.000000 1.865725 7.144440 2.797572 2.782635 5.178637 0.000000 3.427978 4.740234 3.464149 4.899873 1.443956 3.809950 0.000000 5.274979 2.986199 5.516602 6.426178 1.441195 5.873351 2.401088 0.000000 1.925435 4.252297 2.869740 2.782958 3.624169 3.126371 2.539943 3.649504 0.000000 2.959203 3.763629 3.423211 4.140727 2.208201 3.764307 1.363034 2.322269 1.428095 0.000000 2.839413 3.732559 3.932083 2.943452 4.569804 4.117901 3.746529 4.176812 1.386540 2.433115 0.000000 4.307786 2.431157 4.790822 5.263628 2.197561 5.131249 2.310735 1.359818 2.495444 1.462995 2.831379 0.000000 2.780755 7.032758 4.101677 3.149483 5.669671 1.477781 4.465544 6.138189 3.485083 4.187004 4.131769 5.321978 0.000000 2.805281 7.465631 3.078900 4.103380 4.623648 1.479296 3.359643 5.618882 3.740746 3.845454 4.976896 5.206964 2.526259 0.000000 4.213910 2.413987 5.157054 4.368099 4.574536 5.383079 4.188716 3.745361 2.466797 2.843414 1.442471 2.441536 5.265197 6.080940 0.000000 4.782736 1.390515 5.497073 5.327453 3.616106 5.793347 3.645103 2.532090 2.861820 2.497523 2.451406 1.432396 5.766406 6.174202 1.384160 0.000000 2.886128 4.616831 4.106319 2.370570 5.605249 4.209157 4.661650 5.271548 2.138390 3.420485 1.095963 3.927254 4.139406 5.315868 2.206830 3.439788 0.000000 3.713315 8.041162 4.871047 4.011075 6.458943 2.088405 5.292819 7.028685 4.570877 5.181170 5.230680 6.313009 1.104747 2.809093 6.339838 6.807107 5.193680 0.000000 3.217476 6.305966 4.544006 3.765030 5.048348 2.180060 4.030971 5.410365 3.288923 3.728752 3.899937 4.670842 1.112509 2.823026 4.798402 5.127758 4.132177 1.798785 0.000000 2.811887 7.033070 4.313246 2.578650 6.294706 2.115513 5.077553 6.580297 3.533597 4.530956 3.842883 5.586179 1.102623 3.449591 5.028572 5.775162 3.579477 1.783613 1.816467 0.000000 2.795261 7.614116 2.457015 4.241674 4.511532 2.114997 3.221924 5.613564 3.839350 3.860390 5.160200 5.267443 3.441543 1.102214 6.273895 6.315632 5.528311 3.814119 3.777215 4.220640 0.000000 3.297116 6.873938 3.674146 4.669356 3.842655 2.179358 2.767071 4.854722 3.643835 3.403552 4.888201 4.608164 2.782057 1.109537 5.785437 5.672670 5.415391 3.133277 2.622623 3.791115 1.802815 0.000000 3.706675 8.493428 3.939609 4.804112 5.562026 2.088011 4.383690 6.609916 4.795142 4.928001 5.974022 6.257367 2.866829 1.105326 7.099696 7.218078 6.226697 2.707797 3.294541 3.825662 1.787713 1.807435 0.000000 5.040705 2.648877 6.041266 4.896615 5.609420 6.234023 5.281154 4.662506 3.449275 3.936644 2.204964 3.432373 5.987174 7.051846 1.093354 2.145681 2.542673 7.036879 5.547917 5.594637 7.278516 6.793226 8.040537 0.000000 C8H8FN3O3S 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 0 237.16730319999988 AuxInfo=1/0/N:13,14,15,11,16,9,12,10,2,8,7,6,3,4,5,1/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1,14.1/rA:24SFO1O1ONN2N2C3C3C3C3CCC3C3HHHHHHHH/rB:;s1;s1;;s1;s5;s5;s1;s7s9;s9;s8s10;s6;s6;s11;s2s12s15;s11;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7826002 0.3392220 0.2807771 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= 6786 NPrTT= 34812 LenC2= 6155 LenP2D= 20275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.30D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 24 MxSgA2= 24. 1 Closed 1 0 1 -1195.60320793257 -1195.25825191666 0.344956015909 -1191.96143086034 3.296821056323 -1195.36723164768 -3.405800787343 -1196.14154433699 -0.774312689312 -1196.07284865731 0.068695679687 -1196.15580317836 -0.082954521058 -1196.16694272766 -0.011139549296 -1196.16762221153 -0.000679483870 -1196.16787695407 -0.000254742540 -1196.16793342993 -0.000056475859 -1196.16793944916 -0.000006019228 -1196.16794013846 -0.000000689299 -1196.16799758416 -0.000057445704 -1196.16793162412 0.000065960044 -1196.16800096253 -0.000069338419 -1196.16800497980 -0.000004017264 -1196.16800501856 -0.000000038765 -1196.16800511523 -0.000000096664 -1196.16800514313 -0.000000027907 -1196.16800514436 -0.000000001229 -1196.16800514494 -0.000000000577 -1196.16800514507 -0.000000000126 -1196.16800514508 -0.000000000010 -1196.16800515 24 1.191679618454e+03 -5.325314693143e+03 1.681433046901e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 402653184 MDV= 257681801 LenX= 257681801 LenY= 257647504 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021784. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.02D-14 1.33D-09 XBig12= 7.35D+02 1.43D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.02D-14 1.33D-09 XBig12= 7.15D+02 6.86D+00. 72 vectors produced by pass 2 Test12= 1.02D-14 1.33D-09 XBig12= 2.40D+00 1.95D-01. 72 vectors produced by pass 3 Test12= 1.02D-14 1.33D-09 XBig12= 2.81D-03 9.27D-03. 62 vectors produced by pass 4 Test12= 1.02D-14 1.33D-09 XBig12= 7.74D-07 7.60D-05. 19 vectors produced by pass 5 Test12= 1.02D-14 1.33D-09 XBig12= 1.01D-10 1.29D-06. 3 vectors produced by pass 6 Test12= 1.02D-14 1.33D-09 XBig12= 2.39D-14 2.56D-08. 1 vectors produced by pass 7 Test12= 1.02D-14 1.33D-09 XBig12= 7.55D-17 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 373 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.902 -6.860 158.281 -1.605 -2.352 96.345 433.271 -12.082 429.587 12.843 -26.837 205.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1234.800S Fri Jul 7 05:20:41 2017 -88.31993 -24.32759 -18.92281 -18.78417 -18.78238 -14.11766 -14.11487 -14.06112 -10.05775 -10.01743 -10.01451 -9.99740 -9.98072 -9.97712 -9.95033 -9.94048 -7.91060 -5.93043 -5.92852 -5.92815 -1.16063 -1.11691 -0.99594 -0.90156 -0.88155 -0.87537 -0.86457 -0.80521 -0.75262 -0.67936 -0.67726 -0.66449 -0.63323 -0.60194 -0.56284 -0.53846 -0.52330 -0.50572 -0.49779 -0.47699 -0.46748 -0.44488 -0.43817 -0.43535 -0.42237 -0.41781 -0.40396 -0.39085 -0.38446 -0.38059 -0.37123 -0.36745 -0.35938 -0.34337 -0.33674 -0.31079 -0.30832 -0.27882 -0.26654 -0.26156 -0.25749 -0.25393 -0.22525 -0.16783 -0.11111 -0.09093 -0.08163 -0.04406 -0.03756 -0.03314 -0.01146 -0.00188 0.02387 0.05567 0.06140 0.08350 0.09237 0.09893 0.12208 0.12985 0.13959 0.14838 0.15594 0.16389 0.16911 0.18044 0.18795 0.19345 0.21568 0.22054 0.22596 0.23759 0.25180 0.27424 0.28403 0.29372 0.29615 0.30114 0.31046 0.31792 0.32981 0.33715 0.34045 0.34565 0.35954 0.36934 0.37269 0.38875 0.40219 0.42859 0.43264 0.45607 0.46274 0.46992 0.48557 0.50479 0.51189 0.51916 0.53762 0.54821 0.57332 0.58315 0.58558 0.60874 0.62271 0.63937 0.64796 0.66636 0.69136 0.70438 0.73137 0.74830 0.75447 0.79487 0.81260 0.83952 0.85493 0.87556 0.88365 0.88604 0.91073 0.91647 0.93714 0.94412 0.96091 0.98111 0.98702 1.05752 1.05908 1.07978 1.08695 1.10484 1.10670 1.14465 1.18130 1.20998 1.32049 1.33970 1.34900 1.42054 1.44360 1.55862 1.59316 1.89821 5.05483 5.08719 5.12750 7.35055 22.18636 22.47724 22.49108 22.52132 22.55730 22.59160 22.60498 22.70973 31.41326 31.42557 31.45951 41.36235 41.41854 41.43959 52.94195 191.59064 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 S F O O O N N N C C C C C C C C H H H H H H H H 0.994907 -0.151385 -0.505765 -0.534163 -0.112474 -0.251150 -0.033510 -0.006710 -0.205729 0.191261 -0.180396 -0.038870 -0.602597 -0.597336 -0.344837 0.283009 0.309618 0.255617 0.213440 0.275512 0.285555 0.226746 0.248737 0.280521 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 S F O O O N N N C C C C C C C C 0.994907 -0.151385 -0.505765 -0.534163 -0.112474 -0.251150 -0.033510 -0.006710 -0.205729 0.191261 0.129222 -0.038870 0.141971 0.163703 -0.064316 0.283009 0.00000 3.36319229e-01 -5.26904050e-01 1.82626792e+00 1.90902122e+02 -6.85992708e+00 1.58280999e+02 -1.60469447e+00 -2.35190693e+00 9.63451205e+01 -4.0952 0.0013 0.0019 0.0022 5.0353 9.7524 27.7370 41.0890 76.8952 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5247 40.8801 76.8803 101.4029 119.3358 176.1745 193.1764 199.2139 204.0412 211.0117 220.7494 229.9884 240.9261 271.9981 290.9981 343.2850 385.0959 397.8567 418.4700 475.2133 483.7712 528.7194 555.8054 558.3793 597.1721 609.2994 664.4949 714.5895 766.8537 810.0406 836.3988 854.5847 859.0763 868.4090 943.7343 960.4555 965.6470 1021.7341 1045.0698 1081.5440 1100.5296 1104.4937 1180.3036 1209.4376 1212.9520 1277.4146 1292.9447 1319.5078 1411.9559 1423.6729 1453.3272 1459.7788 1468.3372 1469.7668 1473.1963 1474.1574 1533.9272 1618.6527 2928.1574 2952.2428 3046.5064 3051.2700 3100.3004 3104.6662 3149.0685 3184.8107 5.0222 3.7411 4.8136 6.2263 5.1342 4.2596 2.6392 1.4426 6.2055 3.4116 1.7279 4.8486 9.5771 13.0842 4.5892 5.6031 4.0834 4.2346 14.0926 5.7636 11.6633 7.6752 10.5670 4.8849 7.0507 6.8528 10.0667 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