Gaussian 09 GINC-KIMIK2030 CBGUSER 000228246 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2510999999998 0 1 AuxInfo=1/0/N:13,14,15,22,20,21,18,19,16,17,9,8,11,10,12,7,4,5,6,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:38SO1O1NNNN2C3C3C3C3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s7s8;s1s4s7;s2s6s9;s3s5s6;s4;s5;s6;s1;s16;s17;s17;s18;s19;s20s21;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3398.inp" -scrdir="/scratch/" chk=000228246.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228246 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 10 16 11 12 8 10 13 8 12 14 11 12 15 9 10 9 11 23 24 25 26 27 28 29 30 31 17 32 33 18 19 20 34 21 35 22 36 22 37 38 1.7393 1.8271 1.2065 1.2176 1.3993 1.4286 1.4655 1.392 1.4436 1.4798 1.4592 1.4122 1.4905 1.3995 1.3379 1.4224 1.4502 1.1055 1.1083 1.1055 1.1017 1.1136 1.1017 1.1033 1.1033 1.1072 1.4909 1.1101 1.1101 1.4045 1.4045 1.3971 1.0893 1.3971 1.0893 1.3986 1.0891 1.3986 1.0891 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 10 8 8 10 8 8 12 11 11 12 9 4 4 5 7 7 8 1 1 4 2 2 6 3 3 5 4 4 4 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 1 1 1 17 17 32 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 4 4 4 5 5 5 6 6 6 7 8 8 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 10 13 13 12 14 14 12 15 15 10 5 9 9 8 11 11 4 7 7 6 9 9 5 6 6 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 17 32 33 32 33 33 18 19 19 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 101.9488 105.4796 127.8287 126.6917 118.9506 122.7987 118.2507 126.7831 118.1127 115.1042 105.7177 131.6041 106.4089 121.987 110.078 126.6708 123.2512 121.4375 126.2468 112.3158 118.1584 130.3355 111.5061 118.8284 123.6496 117.522 111.0401 111.017 111.0383 107.1425 109.3031 107.1425 111.0497 109.4039 111.0499 107.4201 110.3558 107.4203 110.5006 110.4995 109.7413 108.462 108.7959 108.7956 103.9086 110.379 110.3795 113.4112 113.4117 105.4439 120.1654 120.1653 119.6692 120.0114 120.1028 119.8858 120.0114 120.1028 119.8858 120.2127 119.8168 119.9705 120.2127 119.8168 119.9705 119.8825 120.0587 120.0587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 16 16 10 10 10 10 10 13 13 8 8 13 13 8 8 8 10 10 10 12 12 14 14 8 8 14 14 8 8 8 12 12 12 12 12 15 15 11 11 15 15 11 11 11 12 12 12 10 10 9 9 4 4 5 5 7 7 8 8 1 1 32 32 33 33 16 16 19 19 16 16 18 18 17 17 34 34 17 17 35 35 18 18 36 36 19 19 37 37 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 10 10 16 16 16 8 8 8 8 10 10 10 10 13 13 13 13 13 13 8 8 8 8 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 9 9 10 10 9 9 9 9 11 11 11 11 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 7 17 32 33 5 9 5 9 1 7 1 7 23 24 25 23 24 25 4 9 4 9 3 6 3 6 26 27 28 26 27 28 2 9 2 9 3 5 3 5 29 30 31 29 30 31 8 11 1 4 7 11 7 11 2 6 2 6 18 19 18 19 18 19 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 38 179.9853 -0.0207 179.9979 58.0836 -58.087 -179.994 -0.0026 0.0234 -179.9853 179.999 0.0043 -0.0181 179.9872 60.9039 179.9885 -60.9279 -119.0752 0.0094 119.0929 179.9963 0.0061 -0.0098 179.9999 -179.9686 -0.0161 0.0373 179.9898 -61.6035 179.9942 61.5916 118.3904 -0.012 -118.4145 179.9971 -0.0175 -0.0033 179.9821 179.9733 0.0232 -0.0263 -179.9764 -119.9829 119.9685 -0.0066 60.0167 -60.0319 179.993 0.0022 179.9958 -179.9984 -0.004 0.0004 -179.9935 179.9928 -0.0011 -0.0039 -179.9871 179.9888 0.0057 90.049 -90.0352 -150.0735 29.8423 -29.8294 150.0864 179.7903 -0.222 -0.1259 179.8618 -179.7902 0.2218 0.126 -179.862 0.0524 -179.8992 -179.9353 0.1131 -0.0527 179.8994 179.9353 -0.1126 0.0215 -179.9129 179.973 0.0387 -0.0214 179.913 -179.9733 -0.039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 228 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 38 38 38 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= 14196 NPrTT= 72140 LenC2= 11492 LenP2D= 35678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.06D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00495 0.00637 0.00826 0.00886 0.00960 0.01112 0.01142 0.01174 0.01212 0.01246 0.01354 0.01434 0.01555 0.01571 0.01603 0.01690 0.01704 0.01897 0.02043 0.02073 0.02083 0.02103 0.02107 0.02113 0.02118 0.02119 0.04759 0.06357 0.07118 0.07260 0.07321 0.07584 0.07629 0.07735 0.09933 0.13765 0.15223 0.15653 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16009 0.16054 0.16088 0.16230 0.20021 0.22000 0.22001 0.23374 0.23606 0.24956 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25619 0.26126 0.27767 0.30645 0.32259 0.32535 0.32587 0.32721 0.32840 0.32921 0.33077 0.33227 0.33324 0.33337 0.33469 0.33490 0.33894 0.34266 0.34890 0.34909 0.34918 0.34959 0.35002 0.35516 0.36204 0.37276 0.37868 0.37969 0.40100 0.40860 0.41540 0.41634 0.43358 0.44234 0.45130 0.45639 0.45907 0.45913 0.49488 0.54206 0.55689 0.85385 1.00010 RFO step: Lambda=-1.27151669D-06. 1 2 0.00093758 0.00000055 0.00000077 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.41899 3.64949 2.38227 2.39339 2.64817 2.68785 2.78327 2.62533 2.70347 2.79186 2.75118 2.65773 2.80090 2.65636 2.52073 2.65864 2.73822 2.08274 2.08133 2.08275 2.08458 2.07997 2.08458 2.08290 2.08290 2.07803 2.84619 2.07840 2.07840 2.68215 2.68215 2.66876 2.07217 2.66875 2.07217 2.67306 2.07031 2.67306 2.07031 2.07052 1.69568 1.83774 2.27159 2.17386 2.06858 2.17472 2.03989 2.22033 2.04931 2.01354 1.83136 2.26828 1.85629 2.15861 1.93043 2.22849 2.12427 2.12126 2.19296 1.96896 2.10682 2.22483 1.95153 2.10863 2.13150 2.04305 1.94432 1.88888 1.94434 1.88461 1.91493 1.88462 1.94042 1.85798 1.94041 1.90089 1.92145 1.90090 1.92185 1.92187 1.86797 1.89129 1.93057 1.93056 1.89904 1.84015 1.84019 1.98607 1.98606 1.90089 2.10402 2.10399 2.07517 2.10483 2.08413 2.09422 2.10483 2.08413 2.09422 2.09577 2.09245 2.09496 2.09577 2.09245 2.09496 2.09000 2.09659 2.09659 3.14143 -0.00012 3.14085 1.00418 -1.00565 -3.14154 0.00008 0.00006 -3.14151 3.14150 -0.00013 -0.00010 3.14146 1.07203 3.14132 -1.07256 -2.06956 -0.00027 2.06904 3.14158 -0.00004 -0.00001 3.14156 3.14118 0.00018 -0.00042 -3.14142 -1.07382 3.14146 1.07357 2.06778 -0.00012 -2.06802 -3.14157 0.00019 0.00001 -3.14141 -3.14126 -0.00027 0.00034 3.14133 -2.09936 2.09931 -0.00002 1.04222 -1.04230 3.14156 -0.00007 3.14158 -3.14151 0.00012 -0.00001 3.14153 -3.14158 -0.00004 0.00010 3.14151 -3.14144 -0.00003 1.57317 -1.57294 -2.66416 0.47292 -0.47273 2.66434 3.13330 -0.00458 -0.00385 3.14146 -3.13329 0.00459 0.00385 -3.14145 0.00226 -3.13571 3.14012 0.00215 -0.00227 3.13571 -3.14013 -0.00216 -0.00061 -3.13874 3.13736 -0.00077 0.00061 3.13874 -3.13736 0.00077 -0.00030 0.00014 -0.00019 -0.00042 -0.00001 0.00005 -0.00009 0.00002 0.00012 -0.00003 0.00017 0.00008 -0.00002 -0.00005 0.00015 -0.00016 0.00008 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00012 -0.00001 -0.00001 0.00006 0.00006 0.00008 0.00004 0.00008 0.00004 0.00009 0.00003 0.00009 0.00003 0.00004 0.00003 0.00010 -0.00006 -0.00004 0.00007 -0.00006 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-0.00020 0.00024 0.00045 0.00053 0.00040 0.00032 0.00019 -0.00053 -0.00039 -0.00032 -0.00019 -0.00015 -0.00014 -0.00003 -0.00001 0.00015 0.00014 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00003 0.00000 3.41744 3.65066 2.38179 2.39264 2.64808 2.68805 2.78296 2.62545 2.70375 2.79179 2.75142 2.65816 2.80091 2.65613 2.52108 2.65825 2.73854 2.08271 2.08139 2.08272 2.08459 2.07996 2.08460 2.08290 2.08290 2.07807 2.84624 2.07839 2.07839 2.68225 2.68225 2.66886 2.07226 2.66885 2.07226 2.67322 2.07039 2.67322 2.07039 2.07059 1.69584 1.83816 2.27123 2.17379 2.06895 2.17430 2.03994 2.22068 2.04943 2.01307 1.83168 2.26866 1.85615 2.15838 1.93054 2.22795 2.12470 2.12134 2.19360 1.96824 2.10726 2.22481 1.95112 2.10926 2.13138 2.04255 1.94436 1.88899 1.94440 1.88454 1.91485 1.88455 1.94050 1.85840 1.94051 1.90056 1.92148 1.90059 1.92213 1.92210 1.86815 1.89138 1.93018 1.93019 1.89883 1.83973 1.83980 1.98660 1.98659 1.90071 2.10402 2.10399 2.07516 2.10485 2.08408 2.09426 2.10484 2.08407 2.09426 2.09576 2.09244 2.09498 2.09577 2.09244 2.09498 2.08998 2.09660 2.09660 3.14156 -0.00032 3.14041 1.00346 -1.00580 3.14158 -0.00011 0.00007 3.14156 3.14156 0.00022 -0.00012 -3.14145 1.07187 3.14117 -1.07269 -2.06962 -0.00033 2.06901 -3.14155 0.00016 0.00010 -3.14138 -3.14044 -0.00049 0.00110 3.14105 -1.07393 3.14147 1.07362 2.06772 -0.00007 -2.06791 3.14157 -0.00051 -0.00005 3.14105 3.14064 0.00072 -0.00092 -3.14085 -2.09917 2.09907 -0.00004 1.04240 -1.04255 3.14152 0.00014 3.14159 -3.14155 -0.00022 -0.00001 -3.14147 3.14149 0.00003 -0.00026 -3.14131 3.14117 0.00012 1.57310 -1.57280 -2.66457 0.47271 -0.47249 2.66479 3.13382 -0.00418 -0.00353 -3.14153 -3.13382 0.00420 0.00353 3.14155 0.00211 -3.13585 3.14009 0.00214 -0.00211 3.13585 -3.14012 -0.00215 -0.00063 -3.13873 3.13732 -0.00077 0.00063 3.13873 -3.13732 0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000419 0.000061 0.004241 0.000938 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.278888e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 10 16 11 12 8 10 13 8 12 14 11 12 15 9 10 9 11 23 24 25 26 27 28 29 30 31 17 32 33 18 19 20 34 21 35 22 36 22 37 38 1.8093 1.9312 1.2606 1.2665 1.4014 1.4224 1.4728 1.3893 1.4306 1.4774 1.4559 1.4064 1.4822 1.4057 1.3339 1.4069 1.449 1.1021 1.1014 1.1021 1.1031 1.1007 1.1031 1.1022 1.1022 1.0996 1.5061 1.0998 1.0998 1.4193 1.4193 1.4122 1.0965 1.4122 1.0965 1.4145 1.0956 1.4145 1.0956 1.0957 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 10 8 8 10 8 8 12 11 11 12 9 4 4 5 7 7 8 1 1 4 2 2 6 3 3 5 4 4 4 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 1 1 1 17 17 32 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 4 4 4 5 5 5 6 6 6 7 8 8 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 10 13 13 12 14 14 12 15 15 10 5 9 9 8 11 11 4 7 7 6 9 9 5 6 6 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 17 32 33 32 33 33 18 19 19 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 97.1555 105.2945 130.1524 124.5531 118.5207 124.602 116.8772 127.2157 117.4167 115.3676 104.9291 129.963 106.3576 123.6794 110.6056 127.683 121.7115 121.5394 125.6473 112.8132 120.7121 127.4734 111.8145 120.8157 122.126 117.0582 111.4015 108.2247 111.4023 107.9802 109.7173 107.9805 111.1781 106.4543 111.1771 108.9132 110.0908 108.9133 110.1141 110.1152 107.0268 108.363 110.6137 110.6128 108.8072 105.4328 105.4351 113.7934 113.793 108.9132 120.5512 120.55 118.8982 120.5978 119.412 119.9899 120.5978 119.4118 119.9901 120.0786 119.8888 120.0322 120.0788 119.8888 120.0321 119.7484 120.1257 120.1257 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 16 16 10 10 10 10 10 13 13 8 8 13 13 8 8 8 10 10 10 12 12 14 14 8 8 14 14 8 8 8 12 12 12 12 12 15 15 11 11 15 15 11 11 11 12 12 12 10 10 9 9 4 4 5 5 7 7 8 8 1 1 32 32 33 33 16 16 19 19 16 16 18 18 17 17 34 34 17 17 35 35 18 18 36 36 19 19 37 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 10 10 16 16 16 8 8 8 8 10 10 10 10 13 13 13 13 13 13 8 8 8 8 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 9 9 10 10 9 9 9 9 11 11 11 11 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 7 17 32 33 5 9 5 9 1 7 1 7 23 24 25 23 24 25 4 9 4 9 3 6 3 6 26 27 28 26 27 28 2 9 2 9 3 5 3 5 29 30 31 29 30 31 8 11 1 4 7 11 7 11 2 6 2 6 18 19 18 19 18 19 20 34 20 34 21 35 21 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 179.9908 -0.007 179.9576 57.5354 -57.6193 180.0033 0.0046 0.0034 180.0047 179.9945 -0.0075 -0.0057 -180.0077 61.4227 179.9844 -61.453 -118.5772 -0.0154 118.5472 -180.0009 -0.0025 -0.0005 -180.002 -180.0236 0.0105 -0.024 180.0101 -61.5252 179.9926 61.5109 118.4752 -0.0069 -118.4886 180.0013 0.0109 0.0007 180.0103 180.0189 -0.0157 0.0195 -180.0151 -120.2845 120.2814 -0.0014 59.715 -59.7192 179.9981 -0.0039 179.9991 -179.9951 0.007 -0.0006 -180.0034 180.0006 -0.0022 0.0056 -180.0048 180.0089 -0.0015 90.1363 -90.1228 -152.6449 27.0961 -27.0853 152.6556 179.5247 -0.2626 -0.2205 -180.0078 -179.5246 0.2632 0.2206 180.0084 0.1296 -179.6631 179.9157 0.123 -0.1298 179.663 -179.9164 -0.1236 -0.035 -179.8366 179.7573 -0.0442 0.0352 179.8367 -179.7574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2510999999998 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1.389267 2.733911 2.312423 0.000000 3.945292 2.431356 4.120325 2.248029 2.465195 2.405612 1.405685 1.406894 0.000000 1.809251 4.324259 5.812378 1.422350 3.613965 4.520700 1.333911 2.244640 2.172876 0.000000 5.309032 1.260643 3.707577 3.634907 2.939958 1.455863 2.562374 2.494412 1.449001 3.588319 0.000000 6.387827 3.682576 1.266527 3.777468 1.430613 1.406412 4.241093 2.423776 2.853840 4.605287 2.564042 0.000000 3.220939 6.128303 5.529128 1.472845 3.243964 5.303731 3.696804 2.606694 3.698202 2.562945 5.035226 4.658345 0.000000 5.930638 5.673269 2.756944 3.131537 1.477391 3.755594 4.841913 2.538475 3.840247 4.481646 4.416475 2.477972 3.159409 0.000000 7.719630 2.791830 2.727993 5.596269 3.751952 1.482174 5.050343 4.215271 3.774365 5.935680 2.510691 2.441511 6.771835 4.918356 0.000000 1.931225 5.547483 8.406546 4.194340 6.351214 6.701266 2.947150 4.961964 4.350136 2.805974 5.406321 7.150649 4.985107 7.287612 7.916712 0.000000 2.805980 6.990600 9.879906 5.477819 7.769101 8.207302 4.449864 6.384812 5.849845 4.165938 6.906842 8.630512 6.026900 8.607591 9.416062 1.506139 0.000000 3.601422 7.787001 10.660340 6.250796 8.548263 9.012693 5.313523 7.184566 6.682780 5.000968 7.724195 9.423050 6.704066 9.341949 10.208890 2.540903 1.419331 0.000000 3.601260 7.785640 10.659100 6.250047 8.547145 9.011332 5.312508 7.183523 6.681601 5.000215 7.722849 9.421738 6.703636 9.340974 10.207484 2.540888 1.419331 2.444593 0.000000 4.801516 9.150352 12.045964 7.544845 9.902272 10.413691 6.694984 8.541374 8.073038 6.331779 9.118029 10.811237 7.870370 10.638783 11.607502 3.839942 2.459573 1.412246 2.824209 0.000000 4.801394 9.149190 12.044863 7.544223 9.901303 10.412509 6.694175 8.540493 8.072058 6.331180 9.116885 10.810090 7.870002 10.637925 11.606261 3.839929 2.459570 2.824206 1.412244 2.446915 0.000000 5.303817 9.764037 12.685245 8.117944 10.517168 11.050924 7.291448 9.147728 8.688318 6.904829 9.743617 11.445451 8.395858 11.234153 12.250214 4.349763 2.843642 2.449023 2.449024 1.414523 1.414525 0.000000 3.950567 6.536431 5.456393 2.137443 3.326065 5.504558 4.318376 2.978181 4.164599 3.281304 5.401436 4.718989 1.102140 2.972455 6.928387 5.691394 6.712221 7.214218 7.512947 8.376553 8.635406 9.026877 0.000000 2.596365 6.700410 6.595839 2.096900 4.279471 6.181531 3.932736 3.447626 4.297344 2.627004 5.716958 5.667675 1.101392 4.259159 7.662764 4.502521 5.333405 5.956800 5.956785 7.027806 7.027793 7.509082 1.782471 0.000000 3.950166 6.536645 5.456911 2.137455 3.326392 5.504883 4.318360 2.978367 4.164719 3.281147 5.401640 4.719312 1.102143 2.972868 6.928803 5.691160 6.711619 7.512700 7.212991 8.634895 8.375189 9.025858 1.802519 1.782477 0.000000 5.827522 6.179351 3.503123 3.175842 2.139413 4.403513 5.061390 2.888852 4.218111 4.541626 4.935801 3.209652 2.931006 1.103115 5.594135 7.294985 8.544988 9.133653 9.371678 10.403633 10.613409 11.086905 2.373274 3.971754 2.982309 0.000000 6.997326 6.029886 2.181887 4.179068 2.077347 3.848892 5.691619 3.388610 4.540443 5.480876 4.817456 2.445867 4.255106 1.100674 4.739341 8.279301 9.635126 10.373241 10.372135 11.688396 11.687412 12.296278 4.002222 5.352802 4.002582 1.793170 0.000000 5.827232 6.179443 3.503495 3.175647 2.139400 4.403652 5.061281 2.888747 4.218052 4.541418 4.935840 3.209725 2.930788 1.103114 5.594406 7.294813 8.544556 9.371996 9.132262 10.613475 10.402188 11.086154 2.981668 3.971645 2.373459 1.808240 1.793171 0.000000 8.295979 3.550073 2.698209 6.075046 4.072645 2.129637 5.696212 4.696933 4.403135 6.511683 3.240269 2.725742 7.163116 5.077494 1.102223 8.563887 10.059362 10.946642 10.743776 12.332635 12.152752 12.888731 7.375439 8.092314 7.154128 5.899819 4.760730 5.619530 0.000000 8.295829 3.550054 2.698037 6.074858 4.072538 2.129652 5.696082 4.696796 4.403040 6.511530 3.240262 2.725790 7.162875 5.077347 1.102224 8.563719 10.059384 10.745290 10.945344 12.154224 12.331607 12.888995 7.153451 8.092004 7.375665 5.619020 4.760682 5.899933 1.787531 0.000000 7.786738 2.234304 3.804451 5.988974 4.506764 2.088197 5.007869 4.682715 3.917878 6.073985 2.486234 3.344412 7.288878 5.800027 1.099644 7.711663 9.181015 9.964211 9.962795 11.343877 11.342628 11.977390 7.523369 8.085494 7.523755 6.438847 5.737567 6.439104 1.810402 1.810394 0.000000 2.463682 5.066941 8.145062 4.255775 6.204098 6.343581 2.740404 4.841006 4.088778 2.881373 5.016979 6.889535 5.193697 7.232425 7.492115 1.099840 2.194244 3.439145 2.729916 4.621980 4.121073 4.896324 6.019533 4.845152 5.745275 7.405273 8.175571 7.183402 8.050842 8.246889 7.233490 0.000000 2.463715 5.068512 8.146195 4.256465 6.205146 6.344976 2.741806 4.842059 4.090150 2.882226 5.018495 6.890797 5.193964 7.233244 7.493519 1.099840 2.194240 2.729895 3.439162 4.121066 4.621993 4.896329 5.745614 4.845014 6.019790 7.184113 8.176504 7.405912 8.248495 8.051960 7.234944 1.789825 0.000000 3.654681 7.480903 10.282524 6.036985 8.226646 8.657921 5.107846 6.901903 6.402594 4.843040 7.405718 9.065891 6.530899 9.028850 9.832079 2.744787 2.178423 1.096546 3.437973 2.178295 3.920751 3.442444 6.899758 5.864421 7.444902 8.739711 10.032367 9.177585 10.644023 10.272903 9.600177 3.757569 2.519091 0.000000 3.654391 7.478386 10.280236 6.035602 8.224576 8.655400 5.105966 6.899968 6.400404 4.841652 7.403221 9.063464 6.530107 9.027053 9.829483 2.744758 2.178420 3.437971 1.096545 3.920753 2.178295 3.442445 7.444645 5.864386 6.898219 9.176492 10.030331 8.737655 10.270226 10.641517 9.597564 2.519134 3.757593 4.343153 0.000000 5.590671 9.845389 12.710962 8.254233 10.583839 11.102031 7.451625 9.246902 8.797530 7.086694 9.823365 11.490872 8.534054 11.292279 12.280533 4.715839 3.449841 2.176395 3.919763 1.095562 3.440668 2.179986 8.931950 7.686529 9.359400 10.973974 12.334931 11.325780 13.059386 12.758633 12.013444 5.570833 4.822135 2.506291 5.016305 0.000000 5.590485 9.843472 12.709112 8.253224 10.582231 11.100064 7.450336 9.245458 8.795935 7.085747 9.821481 11.488957 8.533453 11.290845 12.278452 4.715822 3.449839 3.919760 2.176392 3.440667 1.095562 2.179986 9.359686 7.686509 8.930258 11.325259 12.333278 10.971969 12.756255 13.057556 12.011352 4.822148 5.570854 5.016303 2.506291 4.347489 0.000000 6.345501 10.841728 13.770846 9.168754 11.589076 12.146594 8.386789 10.224775 9.782958 7.980394 10.837398 12.533939 9.380869 12.273183 13.343052 5.445420 3.939308 3.442186 3.442186 2.181078 2.181080 1.095670 9.993533 8.455687 9.992413 12.103528 13.342821 12.102692 13.980253 13.980584 13.059742 5.972330 5.972337 4.347889 4.347889 2.512753 2.512752 0.000000 0.6784162 0.1036381 0.0931285 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= 242 242 242 242 242 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 72140 LenC2= 11438 LenP2D= 35479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.16D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 241 241 241 241 241 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1346.93887367240 -1346.00101322360 0.937860448796 -1346.85930667600 -0.858293452397 -1347.35087518348 -0.491568507482 -1347.36755515175 -0.016679968264 -1347.41545362784 -0.047898476089 -1347.41831358069 -0.002859952858 -1347.41871609623 -0.000402515537 -1347.41877345519 -0.000057358958 -1347.41878251720 -0.000009062012 -1347.41865892849 0.000123588712 -1347.41865879122 0.000000137267 -1347.41865948052 -0.000000689301 -1347.41865968274 -0.000000202215 -1347.41865972668 -0.000000043940 -1347.41865972964 -0.000000002961 -1347.41865972977 -0.000000000133 -1347.41865972980 -0.000000000028 -1347.41865972979 0.000000000009 -1347.41865973 19 1.342608034344e+03 -6.837533643966e+03 2.308046400551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03254318e+00 -2.37079469e+00 -1.11354399e-03 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 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011209145 -0.032695003 0.000001099 0.021094317 0.077551625 0.000020888 -0.065413184 -0.015132949 -0.000021784 -0.002837558 0.004570140 -0.000013234 0.007870631 -0.002232975 -0.000031244 -0.006107187 -0.008062533 -0.000031808 0.005429034 -0.000720816 -0.000007324 -0.004156644 0.020224933 0.000007672 0.001939765 -0.012549743 -0.000008333 -0.029842186 0.008605560 0.000006793 -0.019081353 -0.068083243 -0.000004064 0.056051422 0.011808483 0.000087220 0.003813837 -0.008756715 0.000003994 -0.011136095 -0.000301950 -0.000000405 0.000541232 0.002829986 -0.000001911 -0.004274323 0.030138468 0.000001447 0.001605291 0.009243179 -0.000001337 -0.002624667 0.000347181 -0.004547381 -0.002625956 0.000347895 0.004547867 0.005387647 -0.001520044 -0.009805165 0.005384639 -0.001521131 0.009806365 0.010015044 -0.002280462 0.000000765 0.000974774 0.000537351 0.001670399 -0.003087254 0.005417362 0.000001953 0.000977992 0.000536282 -0.001672499 0.001078544 -0.000477886 -0.000489230 0.008046939 0.006061004 0.000002694 0.001075966 -0.000473767 0.000487839 0.000277612 -0.001926918 -0.000366990 0.000273107 -0.001921828 0.000364461 0.003435912 -0.007037570 -0.000006284 0.000627370 -0.006265972 -0.001783884 0.000627200 -0.006263562 0.001782208 -0.003088856 0.000877476 -0.003506526 -0.003089240 0.000877074 0.003504940 0.002363645 -0.000371879 -0.003890344 0.002362805 -0.000371847 0.003890708 0.004900633 -0.001005207 0.000000435 0.077551625 0.014598500 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1347.43650363457 -1347.43651640594 -0.000012771369 -1347.43651309311 0.000003312826 -1347.43651729053 -0.000004197413 -1347.43651750642 -0.000000215890 -1347.43651751801 -0.000000011600 -1347.43651752087 -0.000000002854 -1347.43651752138 -0.000000000509 -1347.43651752138 -0.000000000002 -1347.43651752140 -0.000000000017 -1347.43651752 10 1.341907655887e+03 -6.802940104748e+03 2.291113950893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.109789 -18.748515 -18.738302 -14.090826 -14.080559 -14.056111 -14.004929 -10.043955 -10.010516 -10.005919 -9.995435 -9.968484 -9.952377 -9.941535 -9.941280 -9.929031 -9.919575 -9.915960 -9.915737 -9.915685 -9.915298 -9.915240 -7.710858 -5.734399 -5.729032 -5.719938 -0.989679 -0.966532 -0.948521 -0.897048 -0.858062 -0.840938 -0.790461 -0.754402 -0.722265 -0.692453 -0.691184 -0.683411 -0.665942 -0.650816 -0.618322 -0.593269 -0.579550 -0.555544 -0.542576 -0.532364 -0.526277 -0.489985 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0.24298 0.16555 1.17441 0.81405 0.75452 0.55111 0.92147 0.75483 0.92852 0.06881 0.24296 0.16540 1.17442 0.81415 0.75637 0.51772 0.91665 0.75302 0.93337 0.01943 0.24269 0.09323 1.17442 0.81415 0.75637 0.51772 0.91662 0.75302 0.93339 0.01925 0.24269 0.09340 1.17443 0.81417 0.75672 0.53329 0.93847 0.75025 0.90996 0.14533 0.24214 -0.03110 0.51093 0.24463 0.50745 0.23715 0.51093 0.24462 0.51212 0.25774 0.49895 0.20626 0.51213 0.25774 0.50885 0.24361 0.50885 0.24360 0.50319 0.22472 0.50660 0.18923 0.50662 0.18927 0.51529 0.24472 0.51529 0.24471 0.51569 0.25475 0.51569 0.25475 0.51557 0.25277 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.201866 -0.238089 -0.276011 -0.181976 -0.193646 -0.226134 0.024098 0.273155 -0.084424 -0.169677 0.154078 0.232776 -0.609766 -0.617972 -0.599491 -0.774923 0.468446 -0.376084 -0.376072 -0.221037 -0.221032 -0.233666 0.244437 0.255407 0.244443 0.230139 0.294785 0.230133 0.247543 0.247548 0.272085 0.304170 0.304109 0.239993 0.240000 0.229566 0.229566 0.231656 0.00000 1.03201639e+00 -2.43568305e+00 -7.42677270e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6231 -6.1909 -0.0019 6.7237 -133.9969 -134.7175 -129.5719 8.6705 0.0021 0.0039 -1.2348 -1.9554 3.1902 8.6705 0.0021 0.0039 224.1909 -45.0135 0.0993 -63.6038 31.6409 0.0307 11.8247 15.3071 0.0064 -0.0185 -12345.0575 -1810.8545 -387.2797 -255.5597 0.1788 142.0493 -0.2981 0.1846 -0.3289 -2395.9542 -1977.7579 -372.6961 -0.0646 0.0802 20.1510 0 -1347.4365175 4.163E-9 1.296E-4 -0.9180361,-1.4537931,2.3718292,6.4462721,0.0015971,0.0029071 C01[X(C15H16N4O2S1)] 1.0320164 -2.435683 -0.0007427 @ -0.000378501 -0.000041302 0.000000487 0.000014319 -0.000202824 0.000005879 0.000385901 0.000185753 0.000032713 -0.000078325 0.000047357 0.000007030 0.000139252 0.000036769 0.000017806 0.000016666 -0.000040437 0.000021290 -0.000244741 0.000139164 0.000012859 0.000056623 0.000024016 -0.000000701 -0.000042646 -0.000336649 0.000001554 0.000612373 -0.000224056 -0.000013158 0.000144284 0.000484470 -0.000014705 -0.000696875 -0.000252380 -0.000076947 -0.000034090 0.000087514 0.000002494 0.000032835 0.000091495 0.000004194 -0.000001920 -0.000132729 0.000002471 0.000007900 0.000112944 0.000000097 0.000054860 0.000012763 -0.000000982 -0.000015806 0.000011373 -0.000010140 -0.000015905 0.000011205 0.000011048 0.000017848 -0.000008334 -0.000047367 0.000016380 -0.000008158 0.000047683 0.000054773 -0.000000481 -0.000000376 0.000007604 0.000001778 0.000016543 0.000008022 -0.000004175 -0.000000784 0.000008850 -0.000000106 -0.000015858 -0.000015631 -0.000013543 -0.000007952 0.000020070 -0.000039841 -0.000002413 -0.000014077 -0.000015345 0.000006982 -0.000000904 0.000031221 0.000005523 0.000000849 0.000027540 -0.000006032 -0.000025628 0.000007865 0.000001409 -0.000024132 -0.000008932 -0.000020557 -0.000022500 -0.000008228 0.000020185 -0.000025746 0.000011579 -0.000029630 -0.000025745 0.000011295 0.000029261 0.000014078 0.000000558 -0.000031186 0.000014167 0.000000594 0.000031218 0.000035519 0.000000265 0.000000061 300.2510999999998 AuxInfo=1/0/N:13,14,15,22,20,21,18,19,16,17,9,8,11,10,12,7,4,5,6,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:38SO1O1NNNN2C3C3C3C3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s7s8;s1s4s7;s2s6s9;s3s5s6;s4;s5;s6;s1;s16;s17;s17;s18;s19;s20s21;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000228246 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H16N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2510999999998 0 1 AuxInfo=1/0/N:13,14,15,22,20,21,18,19,16,17,9,8,11,10,12,7,4,5,6,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:38SO1O1NNNN2C3C3C3C3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s7s8;s1s4s7;s2s6s9;s3s5s6;s4;s5;s6;s1;s16;s17;s17;s18;s19;s20s21;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28098.inp" -scrdir="/scratch/" chk=000228246-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 000228246 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000698 0.000130 0.002874 0.000993 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.485522e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1822.4819726539 260 604 260 83 83 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2510999999998 AuxInfo=1/0/N:13,14,15,22,20,21,18,19,16,17,9,8,11,10,12,7,4,5,6,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:38SO1O1NNNN2C3C3C3C3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s7s8;s1s4s7;s2s6s9;s3s5s6;s4;s5;s6;s1;s16;s17;s17;s18;s19;s20s21;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.871616 0.000000 7.568825 4.702561 0.000000 2.826424 4.678043 4.861388 0.000000 5.298346 4.198152 2.346731 2.528784 0.000000 6.322699 2.362931 2.340208 4.114598 2.419748 0.000000 2.804588 3.077289 5.506124 2.296446 3.640006 3.766979 0.000000 3.984010 3.682830 3.584891 1.401352 1.389267 2.733911 2.312423 0.000000 3.945292 2.431356 4.120324 2.248030 2.465195 2.405612 1.405686 1.406893 0.000000 1.809251 4.324258 5.812377 1.422351 3.613965 4.520699 1.333910 2.244639 2.172876 0.000000 5.309031 1.260643 3.707577 3.634907 2.939958 1.455863 2.562375 2.494412 1.449001 3.588319 0.000000 6.387826 3.682575 1.266527 3.777468 1.430613 1.406412 4.241093 2.423775 2.853840 4.605286 2.564041 0.000000 3.220939 6.128302 5.529127 1.472845 3.243963 5.303731 3.696804 2.606693 3.698202 2.562945 5.035226 4.658344 0.000000 5.930638 5.673269 2.756944 3.131537 1.477390 3.755595 4.841913 2.538475 3.840248 4.481646 4.416475 2.477973 3.159409 0.000000 7.719629 2.791829 2.727994 5.596269 3.751952 1.482174 5.050344 4.215271 3.774365 5.935679 2.510691 2.441511 6.771834 4.918357 0.000000 1.931226 5.547483 8.406546 4.194340 6.351214 6.701266 2.947150 4.961964 4.350136 2.805974 5.406321 7.150648 4.985107 7.287612 7.916712 0.000000 2.805980 6.990601 9.879906 5.477820 7.769102 8.207303 4.449864 6.384813 5.849845 4.165939 6.906843 8.630512 6.026900 8.607592 9.416063 1.506140 0.000000 3.601423 7.787001 10.660340 6.250796 8.548264 9.012694 5.313523 7.184567 6.682781 5.000969 7.724196 9.423050 6.704067 9.341949 10.208891 2.540903 1.419331 0.000000 3.601261 7.785640 10.659100 6.250048 8.547145 9.011332 5.312508 7.183523 6.681601 5.000215 7.722849 9.421738 6.703637 9.340975 10.207484 2.540888 1.419331 2.444593 0.000000 4.801517 9.150352 12.045964 7.544846 9.902272 10.413691 6.694984 8.541374 8.073038 6.331779 9.118029 10.811237 7.870370 10.638784 11.607502 3.839942 2.459573 1.412246 2.824209 0.000000 4.801394 9.149190 12.044863 7.544224 9.901304 10.412510 6.694175 8.540494 8.072059 6.331181 9.116885 10.810090 7.870003 10.637926 11.606261 3.839929 2.459570 2.824206 1.412244 2.446915 0.000000 5.303817 9.764037 12.685245 8.117944 10.517168 11.050924 7.291447 9.147728 8.688319 6.904830 9.743618 11.445451 8.395859 11.234154 12.250214 4.349763 2.843642 2.449023 2.449024 1.414523 1.414524 0.000000 3.950567 6.536430 5.456392 2.137442 3.326064 5.504558 4.318376 2.978182 4.164599 3.281304 5.401436 4.718989 1.102141 2.972455 6.928387 5.691395 6.712222 7.214218 7.512948 8.376553 8.635407 9.026878 0.000000 2.596365 6.700410 6.595839 2.096900 4.279471 6.181531 3.932735 3.447626 4.297343 2.627004 5.716958 5.667674 1.101392 4.259159 7.662764 4.502521 5.333405 5.956800 5.956786 7.027807 7.027794 7.509082 1.782472 0.000000 3.950166 6.536645 5.456911 2.137454 3.326392 5.504884 4.318360 2.978367 4.164719 3.281147 5.401640 4.719312 1.102143 2.972869 6.928803 5.691161 6.711619 7.512700 7.212992 8.634896 8.375190 9.025858 1.802519 1.782477 0.000000 5.827522 6.179351 3.503123 3.175842 2.139413 4.403514 5.061390 2.888852 4.218112 4.541626 4.935801 3.209652 2.931006 1.103115 5.594136 7.294985 8.544988 9.133654 9.371679 10.403633 10.613410 11.086906 2.373274 3.971753 2.982309 0.000000 6.997326 6.029886 2.181887 4.179068 2.077347 3.848893 5.691619 3.388610 4.540443 5.480877 4.817456 2.445868 4.255106 1.100674 4.739342 8.279302 9.635127 10.373242 10.372136 11.688396 11.687413 12.296279 4.002223 5.352802 4.002583 1.793171 0.000000 5.827231 6.179443 3.503495 3.175646 2.139400 4.403653 5.061281 2.888747 4.218053 4.541418 4.935840 3.209726 2.930787 1.103115 5.594406 7.294813 8.544556 9.371996 9.132262 10.613475 10.402189 11.086155 2.981668 3.971645 2.373459 1.808240 1.793171 0.000000 8.295979 3.550073 2.698209 6.075046 4.072645 2.129637 5.696212 4.696933 4.403135 6.511682 3.240268 2.725742 7.163115 5.077494 1.102223 8.563886 10.059362 10.946642 10.743776 12.332635 12.152752 12.888730 7.375438 8.092314 7.154128 5.899819 4.760730 5.619530 0.000000 8.295828 3.550053 2.698038 6.074858 4.072538 2.129651 5.696082 4.696796 4.403040 6.511529 3.240261 2.725790 7.162875 5.077347 1.102224 8.563719 10.059384 10.745290 10.945344 12.154224 12.331607 12.888994 7.153451 8.092003 7.375665 5.619020 4.760683 5.899933 1.787531 0.000000 7.786738 2.234304 3.804451 5.988975 4.506764 2.088197 5.007869 4.682715 3.917878 6.073985 2.486234 3.344411 7.288877 5.800027 1.099644 7.711663 9.181015 9.964212 9.962795 11.343877 11.342629 11.977390 7.523369 8.085493 7.523755 6.438847 5.737568 6.439104 1.810402 1.810393 0.000000 2.463682 5.066941 8.145063 4.255776 6.204098 6.343581 2.740404 4.841007 4.088779 2.881374 5.016980 6.889535 5.193697 7.232426 7.492115 1.099840 2.194244 3.439145 2.729916 4.621980 4.121072 4.896323 6.019534 4.845152 5.745276 7.405274 8.175572 7.183402 8.050842 8.246889 7.233491 0.000000 2.463715 5.068512 8.146195 4.256465 6.205146 6.344976 2.741806 4.842059 4.090150 2.882225 5.018495 6.890796 5.193964 7.233244 7.493518 1.099840 2.194240 2.729895 3.439163 4.121066 4.621994 4.896330 5.745614 4.845014 6.019790 7.184113 8.176504 7.405912 8.248495 8.051959 7.234944 1.789825 0.000000 3.654682 7.480903 10.282524 6.036986 8.226647 8.657921 5.107846 6.901903 6.402595 4.843040 7.405718 9.065891 6.530900 9.028851 9.832079 2.744787 2.178423 1.096546 3.437973 2.178295 3.920751 3.442444 6.899758 5.864422 7.444902 8.739711 10.032368 9.177585 10.644023 10.272903 9.600177 3.757569 2.519091 0.000000 3.654392 7.478385 10.280236 6.035603 8.224576 8.655400 5.105965 6.899968 6.400404 4.841652 7.403221 9.063463 6.530107 9.027053 9.829483 2.744758 2.178420 3.437971 1.096545 3.920753 2.178295 3.442445 7.444645 5.864387 6.898219 9.176492 10.030331 8.737655 10.270225 10.641517 9.597564 2.519133 3.757592 4.343152 0.000000 5.590671 9.845389 12.710962 8.254232 10.583838 11.102031 7.451625 9.246902 8.797530 7.086694 9.823365 11.490871 8.534054 11.292279 12.280533 4.715839 3.449841 2.176394 3.919763 1.095561 3.440668 2.179986 8.931950 7.686529 9.359399 10.973974 12.334931 11.325780 13.059385 12.758633 12.013444 5.570833 4.822135 2.506290 5.016304 0.000000 5.590486 9.843473 12.709112 8.253225 10.582231 11.100064 7.450335 9.245459 8.795935 7.085747 9.821481 11.488957 8.533453 11.290846 12.278453 4.715822 3.449838 3.919760 2.176392 3.440667 1.095562 2.179985 9.359687 7.686509 8.930258 11.325260 12.333278 10.971969 12.756256 13.057556 12.011353 4.822148 5.570854 5.016302 2.506292 4.347488 0.000000 6.345502 10.841728 13.770846 9.168755 11.589076 12.146594 8.386789 10.224775 9.782958 7.980395 10.837399 12.533939 9.380869 12.273183 13.343052 5.445420 3.939308 3.442186 3.442186 2.181078 2.181080 1.095670 9.993533 8.455688 9.992414 12.103528 13.342822 12.102692 13.980253 13.980584 13.059742 5.972329 5.972337 4.347888 4.347890 2.512752 2.512752 0.000000 C15H16N4O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2510999999998 AuxInfo=1/0/N:13,14,15,22,20,21,18,19,16,17,9,8,11,10,12,7,4,5,6,2,3,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1/rA:38SO1O1NNNN2C3C3C3C3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s7s8;s1s4s7;s2s6s9;s3s5s6;s4;s5;s6;s1;s16;s17;s17;s18;s19;s20s21;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6784162 0.1036381 0.0931285 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= 14196 NPrTT= 72140 LenC2= 11438 LenP2D= 35479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.16D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 241 241 241 241 241 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1346.94755283121 -1345.63481579566 1.312737035554 -1346.67133709507 -1.036521299416 -1347.36267856456 -0.691341469493 -1347.33332546599 0.029353098579 -1347.40692326715 -0.073597801163 -1347.43564509071 -0.028721823564 -1347.43632609964 -0.000681008923 -1347.43654927775 -0.000223178111 -1347.43659810654 -0.000048828797 -1347.43651980545 0.000078301092 -1347.43651706160 0.000002743851 -1347.43652100677 -0.000003945167 -1347.43652094169 0.000000065082 -1347.43652115422 -0.000000212533 -1347.43652116875 -0.000000014534 -1347.43652116923 -0.000000000474 -1347.43652116948 -0.000000000249 -1347.43652116948 -0.000000000008 -1347.43652117 19 1.341907636045e+03 -6.802940078912e+03 2.291113949044e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540543. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 6.05D+02 1.28D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 2.59D+02 2.58D+00. 114 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 1.16D+00 1.11D-01. 114 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 7.82D-04 2.55D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 2.27D-07 7.33D-05. 18 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.19D-11 2.60D-07. 2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.63D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 566 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.326 -4.350 191.032 0.007 -0.005 139.534 556.081 3.548 404.431 0.025 -0.004 264.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3219.700S Sat Jan 6 23:50:49 2018 -88.10979 -18.74852 -18.73830 -14.09083 -14.08056 -14.05611 -14.00493 -10.04395 -10.01052 -10.00592 -9.99544 -9.96848 -9.95238 -9.94153 -9.94128 -9.92903 -9.91957 -9.91596 -9.91574 -9.91569 -9.91530 -9.91524 -7.71086 -5.73440 -5.72903 -5.71994 -0.98968 -0.96653 -0.94852 -0.89705 -0.85806 -0.84094 -0.79046 -0.75440 -0.72227 -0.69245 -0.69118 -0.68341 -0.66594 -0.65082 -0.61832 -0.59327 -0.57955 -0.55554 -0.54258 -0.53236 -0.52628 -0.48999 -0.46861 -0.46675 -0.46635 -0.43584 -0.43339 -0.42583 -0.41871 -0.41268 -0.41138 -0.40370 -0.39882 -0.38910 -0.38665 -0.38262 -0.37526 -0.36518 -0.36176 -0.35732 -0.35218 -0.33999 -0.33994 -0.33322 -0.31368 -0.30851 -0.30851 -0.29817 -0.25536 -0.24244 -0.23843 -0.23762 -0.23312 -0.22938 -0.22891 -0.20800 -0.18453 -0.06414 -0.05798 -0.04717 -0.03874 -0.01730 -0.01123 0.01829 0.04499 0.05352 0.05598 0.07383 0.08838 0.09038 0.09148 0.10063 0.10730 0.11546 0.12239 0.12577 0.12691 0.13215 0.13252 0.13844 0.14745 0.14914 0.15566 0.16102 0.17226 0.17258 0.17340 0.17902 0.18456 0.18831 0.20456 0.21022 0.21085 0.22092 0.22760 0.22907 0.24455 0.24592 0.25402 0.25519 0.25653 0.26262 0.27692 0.28298 0.28320 0.28740 0.29266 0.29933 0.30203 0.30743 0.31724 0.31856 0.32577 0.32632 0.32970 0.34935 0.35152 0.35846 0.36207 0.36292 0.37339 0.37544 0.38314 0.38653 0.39514 0.39675 0.39835 0.40200 0.41633 0.42335 0.42604 0.44340 0.44732 0.45030 0.46005 0.47731 0.48687 0.48697 0.49552 0.50241 0.50505 0.52583 0.53359 0.56502 0.58427 0.59856 0.59963 0.60087 0.61350 0.61718 0.62333 0.62701 0.64212 0.65466 0.66355 0.68072 0.70446 0.70796 0.72221 0.73737 0.76602 0.77389 0.78347 0.81134 0.81421 0.82307 0.84098 0.86035 0.87119 0.88962 0.90091 0.90770 0.91855 0.92413 0.93686 0.94524 0.95604 0.98166 0.98301 0.99406 1.02257 1.02644 1.03886 1.04264 1.06204 1.07964 1.08218 1.09310 1.12033 1.12346 1.13698 1.14613 1.14976 1.16294 1.16462 1.20064 1.21998 1.22588 1.29211 1.32309 1.33078 1.40554 1.43490 1.47518 1.47857 1.55187 1.67869 1.72143 5.12324 5.14723 5.24997 7.45295 22.30972 22.34439 22.39930 22.46802 22.50571 22.51616 22.54253 22.55129 22.56057 22.58549 22.60571 22.65508 22.65882 22.69896 22.76655 31.46289 31.47422 31.50051 31.57535 41.54842 41.56910 191.71549 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.201865 -0.238086 -0.276010 -0.181976 -0.193641 -0.226138 0.024102 0.273152 -0.084428 -0.169678 0.154072 0.232781 -0.609770 -0.617989 -0.599490 -0.774928 0.468446 -0.376083 -0.376069 -0.221038 -0.221033 -0.233667 0.244439 0.255408 0.244445 0.230145 0.294788 0.230138 0.247543 0.247548 0.272084 0.304172 0.304111 0.239993 0.240000 0.229566 0.229566 0.231657 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O N N N N C C C C C C C C C C C C C C C 0.201865 -0.238086 -0.276010 -0.181976 -0.193641 -0.226138 0.024102 0.273152 -0.084428 -0.169678 0.154072 0.232781 0.134523 0.137082 0.167686 -0.166645 0.468446 -0.136090 -0.136070 0.008528 0.008534 -0.002010 0.00000 -1.04634471e+00 2.42955431e+00 3.80175147e-04 3.51326277e+02 -4.35040353e+00 1.91031822e+02 7.02903635e-03 -4.58857951e-03 1.39534058e+02 -99.2351 -13.2647 -2.7526 0.0016 0.0019 0.0024 5.3477 5.4254 18.7363 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -99.1500 -10.9272 18.4176 39.6636 40.6451 52.1251 68.9918 101.0647 109.4913 119.1721 129.2635 169.6257 191.9892 234.1299 234.2975 259.5190 283.9590 310.7231 317.8337 322.7160 341.3826 350.4027 364.8686 395.8338 401.8529 421.7099 466.6491 476.8147 499.7312 552.4838 579.5842 616.2793 622.1710 638.0410 648.3084 655.7403 701.5300 705.4942 745.4308 750.3482 772.5245 776.4422 811.1610 852.4245 885.3196 909.3361 928.3996 955.9353 978.3740 990.2355 997.9895 1025.8977 1026.3922 1041.9539 1075.1872 1078.6490 1114.9734 1116.1935 1123.2999 1124.0338 1130.0842 1173.8001 1188.3101 1219.4338 1222.0933 1230.9989 1251.9558 1269.5749 1284.0331 1292.6640 1325.6087 1359.4731 1384.7961 1407.1402 1413.5687 1427.4738 1440.1348 1443.7898 1448.6358 1462.3012 1471.4466 1475.4338 1476.5329 1484.1274 1493.9344 1502.7040 1506.6845 1569.2707 1593.4088 1607.6157 1613.4751 1659.8796 2995.6756 3009.2833 3011.2185 3058.2564 3089.4152 3103.5766 3105.9480 3111.1520 3117.6587 3124.4631 3126.7306 3136.3302 3138.0302 3138.9993 3150.7417 3166.8434 1.0662 5.0573 3.8638 6.1551 4.6156 2.9751 5.7503 6.0461 3.0231 1.2963 4.6598 6.0381 4.5938 5.0583 1.7453 1.8969 3.4331 5.9670 3.6251 2.2673 6.8007 8.9860 3.4980 8.8417 2.7955 7.3415 4.4385 6.9158 6.6384 5.9177 7.9125 6.3346 5.2787 11.9906 10.7167 5.7632 1.6416 10.9806 5.8848 11.6761 5.3333 2.1873 3.9188 1.2505 1.5237 4.1662 1.4544 3.5864 1.3922 6.2727 1.3200 4.6940 2.2018 3.9382 1.4933 2.0824 1.3062 3.8833 1.1173 1.2364 1.3074 1.0525 1.1111 2.1321 2.9311 2.8702 1.4432 3.7844 6.6315 8.7962 1.2788 5.9909 8.8340 1.4015 3.8264 1.4107 2.2010 1.4166 1.1501 1.1367 1.0427 1.0693 1.0438 2.3491 1.1124 2.7302 1.0456 6.3583 6.0922 9.8618 6.1087 10.9566 1.0338 1.0337 1.0327 1.0583 1.1037 1.1023 1.1033 1.1002 1.0987 1.0851 1.0886 1.1086 1.1022 1.0921 1.0965 1.1017 0.0062 0.0004 0.0008 0.0057 0.0045 0.0048 0.0161 0.0364 0.0214 0.0108 0.0459 0.1024 0.0998 0.1634 0.0564 0.0753 0.1631 0.3394 0.2158 0.1391 0.4670 0.6501 0.2744 0.8162 0.2660 0.7692 0.5695 0.9264 0.9768 1.0642 1.5660 1.4175 1.2039 2.8760 2.6538 1.4601 0.4760 3.2200 1.9266 3.8732 1.8753 0.7769 1.5192 0.5354 0.7036 2.0298 0.7386 1.9309 0.7852 3.6239 0.7746 2.9107 1.3667 2.5191 1.0171 1.4275 0.9568 2.8506 0.8307 0.9203 0.9837 0.8544 0.9244 1.8680 2.5792 2.5626 1.3328 3.5939 6.4419 8.6600 1.3240 6.5235 9.9811 1.6350 4.5048 1.6936 2.6895 1.7399 1.4220 1.4321 1.3302 1.3715 1.3408 3.0485 1.4628 3.6323 1.3984 9.2254 9.1134 15.0166 9.3697 17.7861 5.4661 5.5156 5.5172 5.8319 6.2064 6.2556 6.2708 6.2744 6.2922 6.2414 6.2707 6.4252 6.3949 6.3403 6.4133 6.5098 0.3007 0.0388 1.3373 1.2571 1.6671 0.4835 1.4580 2.2294 8.5115 0.1124 3.6822 0.3298 0.2077 0.4222 0.3647 1.2546 1.8125 0.5362 2.6273 0.9620 3.9551 0.8058 2.2904 28.0347 0.0009 5.4196 3.2919 13.8469 21.5470 38.9025 6.3870 0.1306 35.3601 3.0026 0.0059 18.3425 61.6904 10.4447 18.3061 9.4512 1.4982 27.9416 15.5950 0.0025 0.1798 9.4097 2.3609 63.7235 0.0082 0.9004 0.0555 4.5378 6.6521 53.0616 8.3836 112.9583 0.2261 22.3921 1.7451 0.0357 0.0597 0.0147 2.2493 3.3990 7.7421 5.2900 53.7081 66.7231 95.3434 42.9473 0.2356 37.2568 0.3192 47.4914 66.6395 33.7818 8.8478 88.7648 49.0311 12.2944 6.8644 17.0942 17.4643 12.1224 55.9507 265.6375 33.6508 8.5215 0.9421 548.9396 0.0789 418.4067 19.1666 81.7657 30.8221 3.1215 9.3141 17.3315 31.6497 7.7941 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