Gaussian 09 GINC-KIMIK2034 CBGUSER 000292174 EM64L-G09RevD.01 10-Apr-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 218.21019999999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,8,10,9,11,5,6,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s4;s1;s2s4s6;s5;s6;s3s8;s9;s11;s11;s12;s13;s14s15;s3;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5710.inp" -scrdir="/scratch/" chk=000292174.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 000292174 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 5 6 6 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 5 6 7 4 10 17 5 7 8 7 9 10 18 11 19 20 12 13 14 21 15 22 16 23 16 24 25 1.7411 1.7789 1.2098 1.3883 1.3885 1.0034 1.4165 1.4635 1.3995 1.5041 1.3323 1.4154 1.0722 1.4752 1.1009 1.0766 1.403 1.403 1.3975 1.089 1.3975 1.089 1.3988 1.0891 1.3988 1.0891 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 10 3 3 5 1 1 4 1 1 7 2 2 4 5 5 10 6 6 11 3 3 8 9 9 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 10 17 17 5 7 7 4 8 8 7 9 9 4 6 6 10 18 18 11 19 19 8 20 20 12 13 13 14 21 21 15 22 22 16 23 23 16 24 24 15 25 25 92.9139 107.9528 124.8622 127.185 107.8591 135.4027 116.7382 111.2499 140.1553 108.5948 111.8856 122.9988 125.1156 127.3837 125.404 107.2123 106.1887 127.6984 126.1129 124.2395 120.6243 115.1362 109.4046 122.7492 127.8462 119.8962 119.8939 120.1968 119.698 120.0673 120.2335 119.698 120.0672 120.2336 120.21 119.7934 119.9965 120.21 119.7937 119.9962 119.9869 120.0066 120.0063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 10 10 17 17 4 4 17 17 3 3 7 7 3 3 5 5 1 1 4 4 1 1 9 9 1 1 7 7 5 5 18 18 6 6 19 19 9 9 13 13 9 9 12 12 11 11 21 21 11 11 22 22 12 12 23 23 13 13 24 24 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 6 6 4 4 4 4 10 10 10 10 5 5 5 5 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 8 7 9 5 7 5 7 8 20 8 20 1 8 1 8 2 6 2 6 10 18 10 18 2 4 2 4 11 19 11 19 3 20 3 20 12 13 12 13 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 25 -0.002 179.9856 0.0054 -179.9959 0.0221 -179.9761 -179.9916 0.0103 -0.0437 179.9911 179.9704 0.0051 179.9993 0.0077 -0.0022 -179.9937 -0.0134 -179.9959 179.9885 0.006 179.9787 0.0069 -0.0335 179.9946 -179.9901 -0.0072 0.0113 179.9943 -0.0005 179.9999 179.9979 -0.0017 0.0477 -179.9893 -179.9799 -0.0169 -90.6154 90.6945 89.3843 -89.3059 -178.6264 1.7609 0.0597 -179.553 178.6271 -1.761 -0.0591 179.5529 0.029 -179.8721 179.6411 -0.26 -0.0303 179.8713 -179.6416 0.2601 -0.1182 179.9935 179.7827 -0.1057 0.1189 -179.9928 -179.7826 0.1057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 150 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6258 LenP2D= 20683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.04D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00804 0.01006 0.01093 0.01560 0.01625 0.01733 0.01756 0.01772 0.01845 0.01868 0.01911 0.02004 0.02010 0.02053 0.02082 0.02091 0.02104 0.02105 0.02110 0.02114 0.02115 0.02985 0.13299 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16028 0.20082 0.22000 0.22002 0.22096 0.23018 0.23531 0.24362 0.24996 0.25000 0.25119 0.25400 0.25620 0.29821 0.32067 0.33566 0.34917 0.34920 0.34929 0.34935 0.34989 0.35202 0.35671 0.36461 0.37065 0.38052 0.40695 0.41629 0.41656 0.43252 0.45297 0.45739 0.45876 0.46656 0.46777 0.47327 0.47787 0.59278 0.88432 RFO step: Lambda=-5.22383609D-06. 1 2 3 0.00187511 0.00000227 0.00000000 0.00000113 0.00000034 0.00000034 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 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 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 3.43611 3.51065 2.40592 2.63544 2.62393 1.92615 2.66130 2.73175 2.68697 2.88312 2.56764 2.67588 2.05530 2.82046 2.08257 2.05750 2.68390 2.68390 2.67063 2.07055 2.67062 2.07055 2.67219 2.07075 2.67220 2.07075 2.07069 1.54296 1.89533 2.17581 2.21205 1.87889 2.35058 2.05371 1.97986 2.40677 1.89656 1.97459 2.16524 2.14335 2.24795 2.16158 1.87365 1.84785 2.24394 2.19139 2.20120 2.00987 2.07211 1.90616 2.12196 2.25507 2.10234 2.10238 2.07834 2.10114 2.08507 2.09697 2.10113 2.08509 2.09697 2.09879 2.08864 2.09575 2.09880 2.08864 2.09575 2.08818 2.09751 2.09750 0.00001 3.14158 -0.00006 3.14157 -0.00017 3.14153 3.14154 0.00005 0.00013 -3.14151 -3.14158 -0.00004 -3.14146 0.00015 0.00005 -3.14153 0.00008 3.14139 -3.14140 -0.00009 3.14155 -0.00003 -0.00007 3.14154 3.14142 0.00010 -0.00022 -3.14154 -0.00013 3.14156 3.14151 0.00002 -0.00004 -3.14157 3.14154 0.00000 -1.57715 1.58182 1.56434 -1.55987 -3.12515 0.01998 -0.00069 -3.13875 3.12518 -0.02002 0.00073 3.13871 0.00139 -3.13787 3.13942 0.00016 -0.00146 3.13781 -3.13942 -0.00015 -0.00210 3.14044 3.13716 -0.00349 0.00213 -3.14041 -3.13713 0.00352 -0.00042 0.00049 0.00027 -0.00006 -0.00002 -0.00012 0.00034 -0.00015 -0.00044 -0.00075 -0.00041 0.00009 -0.00007 -0.00033 0.00007 -0.00011 -0.00006 -0.00006 -0.00011 -0.00005 -0.00011 -0.00005 -0.00011 -0.00004 -0.00010 -0.00004 -0.00006 0.00019 -0.00014 0.00000 0.00014 -0.00002 -0.00008 0.00010 -0.00030 0.00024 0.00006 -0.00022 -0.00035 0.00056 -0.00030 0.00008 0.00022 -0.00005 -0.00003 0.00008 -0.00004 -0.00002 0.00006 0.00015 -0.00005 -0.00010 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00112 0.00190 0.00095 0.00043 -0.00003 -0.00020 -0.00035 -0.00093 -0.00018 -0.00078 -0.00018 0.00014 -0.00034 -0.00086 0.00023 -0.00004 -0.00011 -0.00011 -0.00014 -0.00009 -0.00014 -0.00009 -0.00017 -0.00009 -0.00017 -0.00009 -0.00009 -0.00011 0.00000 -0.00005 0.00005 -0.00012 -0.00006 0.00018 -0.00027 0.00007 0.00020 -0.00083 0.00026 0.00057 -0.00031 -0.00072 0.00103 0.00003 -0.00009 0.00006 0.00015 -0.00132 0.00117 -0.00011 -0.00028 0.00039 0.00003 0.00003 -0.00005 0.00000 -0.00004 0.00003 0.00000 -0.00003 0.00003 0.00005 -0.00006 0.00001 0.00005 -0.00006 0.00001 -0.00005 0.00003 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00003 0.00004 0.00001 0.00002 0.00002 -0.00004 0.00004 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00056 -0.00024 0.00055 -0.00024 -0.00089 -0.00072 -0.00010 0.00007 0.00089 0.00071 0.00011 -0.00007 0.00002 0.00012 -0.00016 -0.00005 -0.00002 -0.00013 0.00016 0.00005 0.00007 0.00005 -0.00004 -0.00006 -0.00006 -0.00004 0.00004 0.00006 -0.00175 0.00122 0.00000 -0.00036 -0.00004 -0.00010 0.00114 0.00002 -0.00090 -0.00213 -0.00057 0.00009 0.00008 -0.00042 0.00010 -0.00026 0.00000 0.00000 -0.00012 -0.00008 -0.00012 -0.00008 -0.00009 -0.00002 -0.00008 -0.00002 -0.00008 0.00073 -0.00058 -0.00014 0.00072 0.00007 -0.00048 0.00041 -0.00095 0.00082 0.00013 -0.00050 -0.00162 0.00212 -0.00107 0.00077 0.00030 -0.00041 -0.00007 0.00048 -0.00020 0.00028 -0.00008 0.00079 -0.00007 -0.00072 -0.00003 -0.00003 0.00005 -0.00005 0.00010 -0.00005 -0.00005 0.00011 -0.00005 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00007 -0.00004 -0.00004 -0.00019 -0.00004 0.00049 0.00043 0.00053 0.00031 0.00022 -0.00001 -0.00040 -0.00025 -0.00007 0.00007 -0.00036 -0.00047 -0.00018 -0.00029 -0.00060 0.00078 -0.00085 0.00054 0.00008 0.00002 0.00022 0.00016 0.00064 -0.00066 0.00070 -0.00060 -0.00005 0.00002 -0.00012 -0.00005 0.00010 -0.00006 0.00017 0.00001 0.00115 0.00178 0.00108 0.00171 0.00080 0.00017 0.00018 -0.00045 -0.00078 -0.00019 -0.00016 0.00043 -0.00022 -0.00046 0.00041 0.00018 0.00019 0.00042 -0.00041 -0.00018 0.00025 0.00024 0.00048 0.00047 -0.00023 -0.00022 -0.00046 -0.00045 -0.00063 0.00312 0.00094 0.00007 -0.00006 -0.00030 0.00079 -0.00091 -0.00108 -0.00291 -0.00075 0.00023 -0.00026 -0.00128 0.00033 -0.00030 -0.00010 -0.00011 -0.00026 -0.00017 -0.00026 -0.00017 -0.00026 -0.00011 -0.00025 -0.00011 -0.00018 0.00062 -0.00058 -0.00019 0.00077 -0.00005 -0.00055 0.00059 -0.00122 0.00089 0.00033 -0.00133 -0.00137 0.00269 -0.00138 0.00005 0.00133 -0.00037 -0.00017 0.00054 -0.00005 -0.00104 0.00109 0.00067 -0.00035 -0.00032 0.00000 0.00000 0.00000 -0.00004 0.00006 -0.00002 -0.00005 0.00007 -0.00002 0.00003 -0.00003 0.00000 0.00004 -0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00019 -0.00006 0.00048 0.00042 0.00049 0.00028 0.00019 -0.00002 -0.00037 -0.00023 -0.00006 0.00007 -0.00034 -0.00043 -0.00017 -0.00026 -0.00058 0.00074 -0.00081 0.00052 0.00008 0.00002 0.00020 0.00014 0.00061 -0.00064 0.00066 -0.00058 -0.00005 0.00002 -0.00012 -0.00005 0.00010 -0.00005 0.00016 0.00001 0.00171 0.00155 0.00163 0.00147 -0.00009 -0.00054 0.00007 -0.00039 0.00011 0.00052 -0.00005 0.00036 -0.00021 -0.00034 0.00025 0.00012 0.00016 0.00029 -0.00025 -0.00012 0.00031 0.00029 0.00045 0.00042 -0.00029 -0.00026 -0.00042 -0.00039 3.43548 3.51378 2.40686 2.63551 2.62387 1.92586 2.66209 2.73083 2.68589 2.88022 2.56689 2.67612 2.05503 2.81917 2.08290 2.05719 2.68380 2.68379 2.67037 2.07038 2.67036 2.07038 2.67194 2.07063 2.67195 2.07064 2.07051 1.54358 1.89474 2.17562 2.21282 1.87884 2.35004 2.05431 1.97864 2.40766 1.89689 1.97327 2.16388 2.14604 2.24657 2.16163 1.87498 1.84748 2.24377 2.19193 2.20115 2.00884 2.07320 1.90683 2.12161 2.25474 2.10234 2.10238 2.07834 2.10109 2.08514 2.09695 2.10108 2.08516 2.09694 2.09882 2.08861 2.09575 2.09883 2.08860 2.09575 2.08820 2.09750 2.09749 -0.00018 3.14152 0.00041 -3.14119 0.00032 -3.14138 -3.14146 0.00003 -0.00024 3.14144 3.14154 0.00004 3.14139 -0.00028 -0.00012 3.14140 -0.00050 -3.14106 3.14098 0.00042 -3.14156 -0.00001 0.00013 -3.14151 -3.14116 -0.00054 0.00045 3.14107 -0.00019 3.14158 3.14139 -0.00003 0.00007 3.14156 -3.14148 0.00001 -1.57544 1.58337 1.56598 -1.55840 -3.12523 0.01944 -0.00062 -3.13913 3.12529 -0.01950 0.00068 3.13908 0.00118 -3.13821 3.13967 0.00028 -0.00130 3.13810 -3.13967 -0.00027 -0.00178 3.14073 3.13760 -0.00307 0.00184 -3.14067 -3.13755 0.00312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000750 0.000142 0.005834 0.001876 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.316979e-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 1 1 2 3 3 3 4 4 5 6 6 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 5 6 7 4 10 17 5 7 8 7 9 10 18 11 19 20 12 13 14 21 15 22 16 23 16 24 25 1.8183 1.8578 1.2732 1.3946 1.3885 1.0193 1.4083 1.4456 1.4219 1.5257 1.3587 1.416 1.0876 1.4925 1.102 1.0888 1.4203 1.4203 1.4132 1.0957 1.4132 1.0957 1.4141 1.0958 1.4141 1.0958 1.0958 -DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 5 4 4 10 3 3 5 1 1 4 1 1 7 2 2 4 5 5 10 6 6 11 3 3 8 9 9 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 10 17 17 5 7 7 4 8 8 7 9 9 4 6 6 10 18 18 11 19 19 8 20 20 12 13 13 14 21 21 15 22 22 16 23 23 16 24 24 15 25 25 88.4053 108.5943 124.6648 126.7409 107.6524 134.6785 117.6692 113.4374 137.8979 108.6647 113.1359 124.0592 122.8049 128.7982 123.8496 107.3522 105.874 128.5685 125.5575 126.1195 115.1573 118.7231 109.2147 121.5795 129.2058 120.4551 120.4575 119.08 120.3862 119.466 120.1475 120.3858 119.4666 120.1473 120.2517 119.6703 120.0778 120.2522 119.6701 120.0776 119.6439 120.1782 120.1778 -DE/DX = 0.0002|-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 = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-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 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 6 6 5 5 10 10 17 17 4 4 17 17 3 3 7 7 3 3 5 5 1 1 4 4 1 1 9 9 1 1 7 7 5 5 18 18 6 6 19 19 9 9 13 13 9 9 12 12 11 11 21 21 11 11 22 22 12 12 23 23 13 13 24 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 6 6 4 4 4 4 10 10 10 10 5 5 5 5 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 8 7 9 5 7 5 7 8 20 8 20 1 8 1 8 2 6 2 6 10 18 10 18 2 4 2 4 11 19 11 19 3 20 3 20 12 13 12 13 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 0.0007 179.9992 -0.0037 -180.0011 -0.0098 -180.0039 -180.0033 0.0027 0.0074 180.0046 180.0007 -0.0022 180.0075 0.0086 0.0027 180.0038 0.0048 -180.0117 180.0112 -0.0053 -180.0025 -0.0017 -0.004 -180.0032 -180.0098 0.0056 -0.0124 180.0031 -0.0075 179.9983 179.9953 0.0011 -0.002 180.0011 -180.0029 0.0003 -90.3638 90.6317 89.6303 -89.3742 -179.0577 1.1449 -0.0396 -179.837 179.0598 -1.1469 0.0418 179.835 0.0794 -179.787 179.8754 0.009 -0.0837 179.7834 -179.8755 -0.0084 -0.1201 179.9342 179.7457 -0.2 0.1222 -179.932 -179.7443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.21019999999993 AuxInfo=1/0/N:16,14,15,12,13,8,10,9,11,5,6,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s4;s1;s2s4s6;s5;s6;s3s8;s9;s11;s11;s12;s13;s14s15;s3;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.895975 0.000000 3.845128 3.186594 0.000000 2.612570 2.399010 1.388308 0.000000 1.741117 3.604865 2.267131 1.416453 0.000000 1.778943 2.415423 3.769482 2.388947 2.551674 0.000000 2.724309 1.209750 2.638708 1.463509 2.452252 1.504133 0.000000 2.954958 4.682619 2.288483 2.286733 1.399497 3.948646 3.645737 0.000000 2.742454 2.973148 5.030396 3.673971 3.857680 1.332254 2.518473 5.257134 0.000000 3.990888 4.462966 1.388527 2.245835 2.250858 4.493290 3.699436 1.415369 5.821124 0.000000 3.142965 4.447112 6.238972 4.851571 4.676394 2.482490 3.894593 6.027885 1.475206 6.834889 0.000000 3.750641 5.288253 6.961706 5.600292 5.317182 3.357315 4.730813 6.601836 2.491560 7.477735 1.403003 0.000000 3.751843 5.288212 6.962365 5.600968 5.318201 3.357837 4.731199 6.602865 2.491535 7.478794 1.403008 2.432483 0.000000 4.734523 6.655029 8.216282 6.853851 6.406985 4.631187 6.063064 7.619429 3.771687 8.619150 2.421572 1.397456 2.801018 0.000000 4.735461 6.654994 8.216830 6.854394 6.407817 4.631558 6.063359 7.620306 3.771668 8.620055 2.421573 2.801018 1.397453 2.422554 0.000000 5.158635 7.243351 8.778208 7.403081 6.889468 5.152849 6.630916 8.082307 4.271367 9.138454 2.796374 2.424146 2.424146 1.398752 1.398756 0.000000 4.718686 3.179086 1.003407 2.127617 3.233813 4.359185 3.010898 3.260802 5.520711 2.149181 6.837935 7.585994 7.586452 8.892814 8.893197 9.480369 0.000000 3.402442 5.709552 3.320726 3.329246 2.223342 4.715550 4.625750 1.072165 5.968295 2.222967 6.545386 7.029668 7.030806 7.908508 7.909503 8.315269 4.261602 0.000000 3.760463 2.751672 5.410592 4.154294 4.640886 2.116905 2.772777 6.024129 1.100938 6.389160 2.183586 3.070453 3.069885 4.323687 4.323286 4.830547 5.720649 6.828718 0.000000 5.031763 5.353793 2.168990 3.272693 3.300919 5.564185 4.699694 2.243266 6.889341 1.076622 7.910972 8.537510 8.538623 9.668232 9.669201 10.188579 2.579572 2.707882 7.426977 0.000000 3.873886 5.082818 6.725277 5.429038 5.241601 3.394585 4.581794 6.488992 2.705113 7.274612 2.164556 1.088995 3.418994 2.161330 3.889996 3.411945 7.303854 6.960515 3.172620 8.307737 0.000000 3.875947 5.082738 6.726484 5.430271 5.243432 3.395496 4.582498 6.490847 2.705067 7.276540 2.164558 3.418991 1.088994 3.889994 2.161327 3.411946 7.304695 6.962551 3.171640 8.309764 4.318056 0.000000 5.466948 7.408519 8.896269 7.568300 7.088183 5.444509 6.825940 8.240215 4.646118 9.255041 3.408588 2.156709 3.890092 1.089077 3.409506 2.160042 9.575647 8.477068 5.152493 10.280940 2.486933 4.979064 0.000000 5.468395 7.408467 8.897173 7.569178 7.089524 5.445073 6.826410 8.241662 4.646094 9.256544 3.408591 3.890092 2.156709 3.409504 1.089077 2.160043 9.576283 8.478722 5.151899 10.282565 4.979065 2.486936 4.308938 0.000000 6.111678 8.331788 9.804451 8.438260 7.852098 6.222248 7.707653 8.990795 5.359811 10.102529 3.884840 3.409720 3.409717 2.159644 2.159645 1.088466 10.530401 9.143763 5.898279 11.139131 4.310161 4.310159 2.487576 2.487570 0.000000 1.3136065 0.2546014 0.2306850 -9.93946 -9.93682 -9.93486 -9.92272 -9.91966 -9.91395 -9.90688 -9.90685 -9.90615 -9.90608 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170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.10470 -18.74745 -14.06769 -9.98925 -9.95414 -9.93946 -9.93682 -9.93486 -9.92272 -9.91966 -9.91395 -9.90688 -9.90685 -9.90615 -9.90608 -9.90517 -7.70889 -5.73147 -5.72624 -5.71814 -0.97611 -0.92184 -0.81108 -0.78944 -0.73842 -0.71279 -0.68246 -0.67460 -0.65782 -0.60760 -0.56092 -0.55247 -0.55188 -0.52238 -0.50526 -0.46590 -0.45304 -0.43099 -0.41748 -0.41294 -0.40395 -0.40224 -0.39696 -0.37947 -0.37428 -0.36372 -0.35597 -0.34961 -0.33052 -0.31254 -0.31027 -0.30204 -0.30192 -0.25312 -0.23188 -0.22797 -0.21876 -0.20675 -0.18282 -0.09891 -0.03914 -0.03858 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74102 1.22736 0.97786 1.00603 1.08396 0.87142 1.79264 1.79444 1.81044 0.21107 0.21081 0.20859 0.63571 0.65821 0.85889 0.35674 0.42990 0.88943 1.13242 0.85925 0.97189 0.83684 1.32203 1.08677 1.00360 0.42759 0.19500 0.35198 1.15913 0.83114 0.83366 0.70624 0.99200 1.00622 1.12859 0.13393 0.13608 0.43591 1.17422 0.81406 0.74620 0.32970 0.80887 0.92586 0.89189 0.02865 -0.09458 0.23482 1.17425 0.81397 0.74699 0.60085 0.89200 0.93244 0.82764 -0.04725 -0.00425 0.28068 1.17440 0.81377 0.75587 0.55467 0.95472 0.83737 0.82138 -0.01444 -0.14639 0.29670 1.17445 0.81380 0.78745 0.22151 0.91715 0.88524 0.74286 0.13292 0.06591 0.16064 1.17427 0.81421 0.74409 0.52102 0.87102 0.95450 0.83057 -0.04168 0.17164 0.25068 1.17433 0.81394 0.74848 0.58728 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185.9852 -0.2516 -96.5754 0.0740 -0.0388 0.1474 -953.3316 -890.3039 -210.4257 0.0973 0.1266 25.8129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.21019999999993 AuxInfo=1/0/N:16,14,15,12,13,8,10,9,11,5,6,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s4;s1;s2s4s6;s5;s6;s3s8;s9;s11;s11;s12;s13;s14s15;s3;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.054517 0.000000 3.938094 3.223904 0.000000 2.706772 2.452956 1.394616 0.000000 1.818312 3.661907 2.262612 1.408300 0.000000 1.857758 2.472361 3.780683 2.394360 2.563106 0.000000 2.829537 1.273157 2.621010 1.445578 2.442073 1.525684 0.000000 3.027300 4.751021 2.286321 2.299292 1.421885 3.982383 3.650669 0.000000 2.850400 2.972193 5.045658 3.689397 3.906152 1.358735 2.533790 5.327980 0.000000 4.078843 4.512576 1.388524 2.260064 2.264571 4.518722 3.692993 1.416015 5.865864 0.000000 3.295879 4.464287 6.320554 4.929468 4.811598 2.542559 3.947803 6.195313 1.492521 6.964753 0.000000 3.914044 5.326428 7.076345 5.708122 5.486655 3.435233 4.807565 6.809291 2.528561 7.646327 1.420259 0.000000 3.918099 5.326574 7.078907 5.710592 5.490236 3.437095 4.808860 6.813215 2.528591 7.649663 1.420259 2.448480 0.000000 4.915583 6.708921 8.369497 6.995240 6.621967 4.728037 6.161761 7.883671 3.826167 8.838838 2.458642 1.413236 2.825487 0.000000 4.918776 6.709034 8.371641 6.997234 6.624902 4.729373 6.162759 7.887025 3.826181 8.841695 2.458635 2.825476 1.413234 2.444829 0.000000 5.352728 7.307314 8.951987 7.562750 7.128175 5.262075 6.742799 8.375460 4.336464 9.384403 2.844050 2.451614 2.451621 1.414065 1.414069 0.000000 4.828525 3.196242 1.019277 2.144971 3.243552 4.376124 2.996780 3.272928 5.526947 2.158742 6.901956 7.681606 7.683649 9.023328 9.025050 9.629813 0.000000 3.468713 5.798434 3.331617 3.358323 2.265602 4.771325 4.651884 1.087616 6.071656 2.231408 6.756919 7.285333 7.289737 8.231820 8.235678 8.672603 4.284521 0.000000 3.828543 2.594787 5.289976 4.048371 4.589213 2.081770 2.669051 5.986037 1.102048 6.304305 2.241220 3.152193 3.150548 4.431740 4.430577 4.952915 5.579051 6.832993 0.000000 5.134535 5.391018 2.167220 3.291798 3.332545 5.598209 4.693178 2.267074 6.939787 1.088781 8.053310 8.722171 8.725557 9.910542 9.913492 10.460199 2.570813 2.737022 7.337703 0.000000 4.018821 5.118894 6.824917 5.522825 5.387311 3.462016 4.650500 6.669418 2.736126 7.421552 2.179139 1.095690 3.440757 2.180169 3.921162 3.444569 7.387103 7.183832 3.236138 8.468609 0.000000 4.025811 5.119176 6.829627 5.527351 5.393768 3.465295 4.652881 6.676512 2.736186 7.427641 2.179146 3.440761 1.095690 3.921174 2.180166 3.444574 7.390872 7.191737 3.233315 8.474787 4.344854 0.000000 5.641917 7.463749 9.055198 7.713262 7.307444 5.540683 6.925861 8.513019 4.701975 9.483532 3.448362 2.175122 3.921269 1.095793 3.439486 2.180254 9.711459 8.811844 5.261234 10.534676 2.505953 5.016950 0.000000 5.646856 7.463934 9.058720 7.716475 7.312167 5.542710 6.927441 8.518533 4.702000 9.488260 3.448356 3.921259 2.175118 3.439484 1.095794 2.180256 9.714302 8.818241 5.259500 10.539604 5.016940 2.505945 4.347662 0.000000 6.310702 8.402856 9.997078 8.613264 8.110952 6.339161 7.829146 9.311735 5.432211 10.374450 3.939809 3.444712 3.444715 2.181303 2.181302 1.095759 10.697062 9.535417 6.030238 11.441382 4.350171 4.350169 2.514081 2.514075 0.000000 1.2927520 0.2428564 0.2206732 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= 177 177 178 178 178 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6222 LenP2D= 20459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.09D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 178 178 178 178 178 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1027.61173400518 -1027.56469380720 0.047040197971 -1027.75196171045 -0.187267903249 -1027.75368923659 -0.001727526135 -1027.86021801858 -0.106528781995 -1027.86904851393 -0.008830495342 -1027.87104090905 -0.001992395119 -1027.87138170518 -0.000340796131 -1027.87143032783 -0.000048622655 -1027.87143168067 -0.000001352836 -1027.87155019169 -0.000118511021 -1027.87155042085 -0.000000229166 -1027.87155041699 0.000000003867 -1027.87155061879 -0.000000201800 -1027.87155064197 -0.000000023179 -1027.87155064359 -0.000000001622 -1027.87155064367 -0.000000000080 -1027.87155064371 -0.000000000040 -1027.87155064370 0.000000000010 -1027.87155064 19 1.024638996467e+03 -4.566156536559e+03 1.436844664775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.26751328e-01 -6.84371482e-01 4.15011257e-04 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 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.037508629 -0.043158669 0.000029309 0.007671330 0.092063815 -0.000060633 -0.006086536 -0.013922309 -0.000053264 -0.007629206 -0.003975896 0.000004999 0.017446409 0.029514768 0.000014669 0.019528323 0.005351516 -0.000022770 0.009548215 -0.077295552 0.000079542 0.008940172 0.000755331 -0.000075902 -0.021374288 0.018545317 -0.000012405 -0.003671929 -0.000465577 0.000097782 0.005864369 0.003497558 0.000003233 0.001369687 0.000580901 -0.006634282 0.001359795 0.000604456 0.006631279 -0.004976163 -0.002670834 -0.009054962 -0.004983374 -0.002649261 0.009055344 -0.009355782 -0.004943415 0.000003850 0.008783923 0.011267236 -0.000017215 0.002299851 -0.011325074 0.000001541 0.007765360 0.000049856 0.000003643 0.008888127 0.000012602 0.000003489 0.002311550 0.001440225 -0.003348072 0.002309866 0.001447986 0.003347257 -0.002043908 -0.001203139 -0.003931132 -0.002046217 -0.001194098 0.003933302 -0.004410942 -0.002327743 0.000001396 0.092063815 0.017015811 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1027.88730824315 -1027.88734236320 -0.000034120050 -1027.88731440833 0.000027954863 -1027.88736427250 -0.000049864165 -1027.88736813003 -0.000003857536 -1027.88736823857 -0.000000108536 -1027.88736827935 -0.000000040780 -1027.88736828056 -0.000000001214 -1027.88736828069 -0.000000000130 -1027.88736828068 0.000000000016 -1027.88736828068 -0.000000000004 -1027.88736828 11 1.023699616463e+03 -4.526741247217e+03 1.417708144359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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-0.06100 0.02651 -0.03661 0.00565 0.00063 -0.00160 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74107 1.22728 0.97900 1.00549 1.08964 0.89744 1.79058 1.79313 1.81079 0.21173 0.21135 0.20892 0.60335 0.63556 0.85797 0.37210 0.46675 0.91525 1.13254 0.85915 0.97608 0.86606 1.31771 1.03671 1.00745 0.45043 0.22059 0.37191 1.15914 0.83114 0.83224 0.71639 0.98425 1.00341 1.13041 0.13313 0.14642 0.43703 1.17422 0.81406 0.74893 0.31083 0.81307 0.92821 0.88905 -0.00510 -0.11553 0.22865 1.17435 0.81396 0.74263 0.64081 0.86638 0.91812 0.81517 -0.04084 0.00172 0.27617 1.17455 0.81376 0.75436 0.58678 0.93758 0.79959 0.80589 -0.02768 -0.09215 0.29345 1.17453 0.81386 0.78397 0.27225 0.90758 0.86698 0.72916 0.11750 0.04569 0.17756 1.17430 0.81423 0.74403 0.53536 0.86484 0.94692 0.82698 -0.03376 0.16628 0.25511 1.17438 0.81395 0.75014 0.60864 0.91682 0.95338 0.72841 0.03074 0.13736 0.21044 1.17441 0.81423 0.76362 0.46276 0.96067 0.80251 0.81108 0.14972 0.03536 0.24093 1.17437 0.81395 0.75300 0.44404 0.87457 0.79959 0.92231 -0.04384 0.13223 -0.16312 1.17441 0.81404 0.75326 0.55219 0.88788 0.78975 0.92674 0.09725 0.21000 0.16547 1.17441 0.81404 0.75325 0.55220 0.88777 0.78986 0.92674 0.09700 0.21022 0.16549 1.17442 0.81416 0.75660 0.51650 0.88494 0.78351 0.93337 0.05689 0.20256 0.09095 1.17442 0.81416 0.75660 0.51651 0.88497 0.78348 0.93337 0.05725 0.20222 0.09091 1.17442 0.81418 0.75566 0.53383 0.90389 0.78820 0.90917 0.16243 0.22484 -0.02852 0.48709 0.17899 0.51094 0.22748 0.50275 0.21981 0.51122 0.22793 0.51457 0.24145 0.51458 0.24148 0.51562 0.25599 0.51562 0.25599 0.51568 0.25433 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 S O N C C C C C C C C C C C C C H H H H H H H H H 0.182587 -0.238633 -0.373552 0.213589 -0.208474 -0.046125 0.110910 -0.294289 -0.324255 -0.215272 0.292901 -0.370976 -0.370991 -0.213903 -0.213891 -0.238098 0.333925 0.261584 0.277435 0.260844 0.243975 0.243943 0.228390 0.228388 0.229987 0.00000 7.13336565e-01 -7.55317740e-01 -7.59080072e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8131 -1.9198 -0.0002 2.6407 -66.1878 -106.1422 -96.8971 -1.1389 -0.0126 0.0201 23.5546 -16.3998 -7.1547 -1.1389 -0.0126 0.0201 107.9038 -0.9948 0.0164 4.4202 -14.7236 0.0509 -30.3429 14.3931 0.0039 -0.0710 -4225.3407 -894.6740 -334.4219 211.6779 -0.2956 -80.6288 -0.2316 0.1877 -0.1078 -1001.3052 -931.9637 -215.4679 0.1412 0.1602 31.1018 0 -1027.8873683 4.931E-9 2.975E-4 17.5122342,-12.1928736,-5.3193606,-0.8467225,-0.009339,0.0149741 C01 [X(C13H9N1O1S1)] 0.7133366 -0.7553177 -0.0000759 @ 0.000458636 -0.000216768 0.000001565 0.000178438 0.000262231 0.000012422 0.000232314 0.000186960 0.000017742 -0.000047517 0.000491928 -0.000007028 0.000042643 -0.000935595 0.000011160 0.000201985 0.001637363 -0.000004532 -0.000641049 -0.001109114 -0.000036159 -0.000253205 0.000061206 -0.000002125 -0.000142998 -0.000679906 0.000003463 -0.000086008 0.000123840 -0.000009056 0.000214384 0.000077600 -0.000002682 -0.000009623 -0.000045427 -0.000009925 -0.000021600 -0.000020542 0.000008457 0.000032295 0.000018549 0.000066415 0.000035027 0.000019398 -0.000065641 0.000050769 0.000032536 -0.000001638 -0.000123571 -0.000070976 0.000002067 -0.000057856 0.000065922 -0.000000241 0.000045588 0.000070067 0.000016114 -0.000115114 -0.000006774 -0.000001081 -0.000035108 -0.000006425 0.000041595 -0.000035405 -0.000007462 -0.000040763 0.000010084 0.000020193 0.000031209 0.000010472 0.000019019 -0.000031319 0.000056420 0.000012177 -0.000000018 218.21019999999993 AuxInfo=1/0/N:16,14,15,12,13,8,10,9,11,5,6,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s4;s1;s2s4s6;s5;s6;s3s8;s9;s11;s11;s12;s13;s14s15;s3;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000292174 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H9NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.21019999999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,8,10,9,11,5,6,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s4;s1;s2s4s6;s5;s6;s3s8;s9;s11;s11;s12;s13;s14s15;s3;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6117.inp" -scrdir="/scratch/" chk=000292174-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 000292174 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001638 0.000298 0.011982 0.004559 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.068451e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1057.4461573860 186 432 186 59 59 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 25 25 25 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 0 218.21019999999993 AuxInfo=1/0/N:16,14,15,12,13,8,10,9,11,5,6,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s4;s1;s2s4s6;s5;s6;s3s8;s9;s11;s11;s12;s13;s14s15;s3;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.054517 0.000000 3.938094 3.223904 0.000000 2.706772 2.452956 1.394616 0.000000 1.818313 3.661907 2.262612 1.408300 0.000000 1.857758 2.472360 3.780683 2.394360 2.563107 0.000000 2.829537 1.273156 2.621010 1.445577 2.442074 1.525684 0.000000 3.027300 4.751021 2.286320 2.299291 1.421884 3.982383 3.650668 0.000000 2.850399 2.972193 5.045658 3.689397 3.906152 1.358735 2.533791 5.327979 0.000000 4.078844 4.512575 1.388523 2.260064 2.264570 4.518722 3.692992 1.416015 5.865864 0.000000 3.295879 4.464286 6.320554 4.929468 4.811599 2.542559 3.947804 6.195312 1.492521 6.964753 0.000000 3.914044 5.326428 7.076345 5.708122 5.486656 3.435233 4.807565 6.809291 2.528562 7.646327 1.420260 0.000000 3.918098 5.326574 7.078907 5.710592 5.490236 3.437095 4.808860 6.813214 2.528591 7.649663 1.420259 2.448480 0.000000 4.915582 6.708920 8.369497 6.995239 6.621967 4.728036 6.161761 7.883671 3.826166 8.838838 2.458642 1.413235 2.825487 0.000000 4.918776 6.709033 8.371641 6.997233 6.624902 4.729373 6.162759 7.887025 3.826181 8.841695 2.458635 2.825477 1.413234 2.444830 0.000000 5.352728 7.307313 8.951987 7.562750 7.128176 5.262075 6.742800 8.375460 4.336464 9.384403 2.844050 2.451614 2.451621 1.414065 1.414069 0.000000 4.828525 3.196242 1.019277 2.144971 3.243552 4.376124 2.996779 3.272927 5.526947 2.158742 6.901955 7.681606 7.683648 9.023328 9.025049 9.629812 0.000000 3.468713 5.798434 3.331616 3.358322 2.265602 4.771324 4.651883 1.087617 6.071655 2.231408 6.756919 7.285333 7.289737 8.231819 8.235677 8.672603 4.284521 0.000000 3.828543 2.594787 5.289976 4.048371 4.589213 2.081771 2.669052 5.986036 1.102048 6.304305 2.241219 3.152193 3.150547 4.431740 4.430577 4.952915 5.579051 6.832993 0.000000 5.134535 5.391018 2.167220 3.291798 3.332544 5.598208 4.693177 2.267073 6.939787 1.088781 8.053309 8.722171 8.725556 9.910541 9.913491 10.460199 2.570813 2.737022 7.337703 0.000000 4.018821 5.118893 6.824916 5.522824 5.387311 3.462015 4.650500 6.669418 2.736125 7.421552 2.179139 1.095689 3.440756 2.180169 3.921162 3.444569 7.387102 7.183832 3.236138 8.468609 0.000000 4.025811 5.119176 6.829627 5.527350 5.393768 3.465295 4.652880 6.676511 2.736185 7.427641 2.179145 3.440761 1.095690 3.921173 2.180166 3.444574 7.390871 7.191737 3.233314 8.474786 4.344854 0.000000 5.641916 7.463748 9.055198 7.713262 7.307444 5.540683 6.925862 8.513019 4.701975 9.483531 3.448363 2.175121 3.921269 1.095794 3.439486 2.180254 9.711459 8.811844 5.261234 10.534676 2.505953 5.016951 0.000000 5.646855 7.463933 9.058719 7.716474 7.312167 5.542709 6.927441 8.518533 4.701999 9.488259 3.448355 3.921258 2.175117 3.439484 1.095793 2.180255 9.714301 8.818240 5.259498 10.539603 5.016939 2.505945 4.347662 0.000000 6.310702 8.402855 9.997078 8.613264 8.110953 6.339162 7.829147 9.311736 5.432211 10.374450 3.939810 3.444712 3.444715 2.181304 2.181303 1.095760 10.697062 9.535417 6.030238 11.441382 4.350171 4.350169 2.514081 2.514075 0.000000 C13H9NOS 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 0 218.21019999999993 AuxInfo=1/0/N:16,14,15,12,13,8,10,9,11,5,6,4,7,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25SO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s4;s1;s2s4s6;s5;s6;s3s8;s9;s11;s11;s12;s13;s14s15;s3;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2927522 0.2428564 0.2206732 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6222 LenP2D= 20459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.09D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 178 178 178 178 178 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1027.63489685201 -1027.33415554525 0.300741306763 -1027.69628601616 -0.362130470908 -1027.79719936846 -0.100913352299 -1027.86317531408 -0.065975945622 -1027.88423615137 -0.021060837289 -1027.88659857732 -0.002362425947 -1027.88711476995 -0.000516192637 -1027.88719954191 -0.000084771955 -1027.88720286777 -0.000003325860 -1027.88736794030 -0.000165072531 -1027.88736804874 -0.000000108445 -1027.88736809287 -0.000000044127 -1027.88736830339 -0.000000210519 -1027.88736837069 -0.000000067297 -1027.88736837364 -0.000000002957 -1027.88736837384 -0.000000000196 -1027.88736837392 -0.000000000075 -1027.88736837391 0.000000000005 -1027.88736837 19 1.023699621157e+03 -4.526741324615e+03 1.417708177698e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509265. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.61D-15 1.28D-09 XBig12= 6.31D+02 1.65D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.61D-15 1.28D-09 XBig12= 2.21D+02 2.56D+00. 75 vectors produced by pass 2 Test12= 9.61D-15 1.28D-09 XBig12= 1.18D+00 1.26D-01. 75 vectors produced by pass 3 Test12= 9.61D-15 1.28D-09 XBig12= 1.09D-03 3.86D-03. 66 vectors produced by pass 4 Test12= 9.61D-15 1.28D-09 XBig12= 2.42D-07 6.11D-05. 17 vectors produced by pass 5 Test12= 9.61D-15 1.28D-09 XBig12= 2.31D-11 5.10D-07. 3 vectors produced by pass 6 Test12= 9.61D-15 1.28D-09 XBig12= 2.34D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 386 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.886 1.464 144.670 -0.036 -0.039 104.923 464.725 2.842 364.801 -0.101 -0.046 202.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1225.300S 2018-04-10T08:22:22.000+02:00 -88.11180 -18.74838 -14.07092 -9.99273 -9.96027 -9.94909 -9.94541 -9.94474 -9.92776 -9.92650 -9.92013 -9.91171 -9.91169 -9.91099 -9.91091 -9.91032 -7.71249 -5.73522 -5.73107 -5.72173 -0.94228 -0.92087 -0.79406 -0.78051 -0.73229 -0.71053 -0.67842 -0.67513 -0.65603 -0.60684 -0.55812 -0.55124 -0.54942 -0.52015 -0.50142 -0.46255 -0.45023 -0.42942 -0.41285 -0.40859 -0.40221 -0.40132 -0.39729 -0.37701 -0.37354 -0.35760 -0.34593 -0.34527 -0.32850 -0.31669 -0.30809 -0.30452 -0.29222 -0.24946 -0.23028 -0.22829 -0.22176 -0.20680 -0.18989 -0.10521 -0.04414 -0.04210 -0.02189 -0.01193 0.00929 0.01790 0.05897 0.06512 0.08818 0.09301 0.09941 0.11865 0.12798 0.13745 0.13981 0.14410 0.15497 0.15503 0.17101 0.17841 0.19506 0.20092 0.20694 0.20710 0.23301 0.25122 0.25488 0.25649 0.26646 0.26840 0.28912 0.28928 0.30534 0.30817 0.32524 0.32528 0.33590 0.34042 0.34483 0.34535 0.35041 0.35550 0.36286 0.37446 0.38374 0.38803 0.39596 0.39863 0.40299 0.40972 0.41178 0.42422 0.43641 0.43986 0.45133 0.46518 0.46943 0.48229 0.48681 0.51319 0.51889 0.53272 0.55498 0.56785 0.57301 0.59669 0.61117 0.61232 0.62067 0.63044 0.63625 0.65013 0.66320 0.69797 0.72288 0.73527 0.75209 0.77752 0.78578 0.80341 0.80738 0.82414 0.87246 0.88378 0.91155 0.91283 0.91789 0.94344 0.95701 1.01936 1.03188 1.05778 1.06484 1.08834 1.10214 1.13023 1.13686 1.15177 1.16241 1.23767 1.29930 1.30308 1.35493 1.46421 1.48542 1.69623 5.11459 5.13028 5.25922 7.56575 22.25932 22.39327 22.46176 22.49469 22.53514 22.54729 22.56056 22.64002 22.66379 22.67762 22.72243 22.74062 22.77062 31.46770 41.56047 191.84920 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 S O N C C C C C C C C C C C C C H H H H H H H H H 0.182587 -0.238633 -0.373552 0.213591 -0.208475 -0.046125 0.110908 -0.294289 -0.324254 -0.215272 0.292901 -0.370976 -0.370990 -0.213903 -0.213892 -0.238099 0.333926 0.261584 0.277435 0.260844 0.243975 0.243943 0.228390 0.228389 0.229987 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 O N C C C C C C C C C C C C C 0.182587 -0.238633 -0.039627 0.213591 -0.208475 -0.046125 0.110908 -0.032704 -0.046819 0.045572 0.292901 -0.127001 -0.127047 0.014487 0.014497 -0.008112 0.00000 -7.12729102e-01 -7.55893613e-01 -6.96992444e-04 2.62885971e+02 1.46404962e+00 1.44669740e+02 -3.57725964e-02 -3.88698319e-02 1.04922714e+02 -59.4044 -0.0010 0.0019 0.0020 2.6118 5.6473 10.6717 45.3086 50.7138 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -59.3966 45.1983 50.7064 95.4599 164.2099 176.8891 223.2188 237.2245 274.3588 338.3938 394.0406 404.5943 448.4815 466.1421 494.2850 549.3169 554.2433 585.8702 612.6630 614.5660 619.1793 637.2728 701.8808 735.7153 751.3749 757.6191 757.7325 851.0165 858.7002 861.0373 870.7767 893.7142 922.4089 976.4234 986.4546 990.7981 996.4433 1027.5122 1044.6593 1069.3624 1077.7791 1145.0214 1173.0651 1187.6269 1216.9405 1224.9996 1263.0635 1309.2729 1324.3050 1366.6852 1422.6174 1424.4966 1426.8693 1465.6498 1476.8068 1510.1168 1581.2594 1595.2371 1607.9169 1652.5827 3073.6040 3124.4729 3131.8576 3143.3632 3152.6437 3166.0002 3220.6703 3242.8488 3595.7233 4.1273 7.3449 6.3873 5.6642 5.9319 5.7433 6.6320 6.4068 6.6099 7.3526 2.8267 9.3969 4.2985 2.7899 14.8045 6.5311 7.4955 2.7267 4.7694 5.3293 2.7763 1.8605 1.9130 3.4480 1.8820 5.7575 1.5197 1.2949 1.3452 3.7280 1.5832 5.5723 1.5510 1.3840 6.0789 2.7132 1.4293 2.1731 2.9613 2.1357 1.6073 1.5991 1.0525 1.1193 1.9817 1.9020 1.7987 1.3837 3.0329 6.2528 3.8506 5.0844 2.2248 6.2829 2.3235 4.1335 5.9173 10.8790 6.3850 9.8784 1.0868 1.0845 1.0878 1.0927 1.0970 1.1019 1.0922 1.1054 1.0816 0.0086 0.0088 0.0097 0.0304 0.0942 0.1059 0.1947 0.2124 0.2931 0.4961 0.2586 0.9063 0.5094 0.3572 2.1311 1.1611 1.3566 0.5514 1.0548 1.1859 0.6271 0.4452 0.5553 1.0996 0.6260 1.9471 0.5141 0.5525 0.5844 1.6284 0.7073 2.6223 0.7775 0.7774 3.4852 1.5693 0.8362 1.3517 1.9041 1.4389 1.1000 1.2353 0.8534 0.9301 1.7291 1.6816 1.6907 1.3975 3.1339 6.8811 4.5915 6.0787 2.6688 7.9519 2.9856 5.5538 8.7172 16.3114 9.7261 15.8952 6.0491 6.2377 6.2863 6.3610 6.4239 6.5072 6.6750 6.8487 8.2396 0.0632 2.6253 0.9448 2.5836 0.4786 1.8415 0.6427 6.3462 10.3206 1.8431 0.1543 8.7593 3.8358 1.3648 5.7769 15.1305 0.7647 40.2633 26.3853 0.0116 8.8307 78.9663 52.4651 0.9471 29.2743 3.6217 81.5697 0.2731 2.8857 5.8975 14.0091 21.8518 1.2337 0.1022 8.5220 12.3544 3.2947 9.4056 87.9805 74.4093 10.5447 1.0656 0.0230 3.0850 2.0946 34.8733 1.4501 0.0757 18.3135 0.0004 50.7775 146.1214 6.7773 49.2951 20.5057 1.0698 1.7190 287.8072 38.7967 27.4962 2.2075 0.7751 1.0131 17.9936 34.4868 23.3843 0.6144 2.2074 97.5374 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.10 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 -0.07 -0.13 -0.20 -0.05 0.13 0.20 -0.04 -0.13 -0.18 -0.01 0.13 0.18 0.00 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 0.11 0.00 0.00 -0.24 0.00 0.00 0.01 -0.24 -0.34 -0.06 0.24 0.34 -0.06 -0.22 -0.32 0.01 0.22 0.32 0.01 0.00 0.00 0.05 0.00 0.00 0.30 0.00 0.00 0.02 0.00 0.00 -0.25 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 0.18 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 0.12 0.00 0.00 -0.29 0.00 0.00 0.04 0.10 -0.01 -0.01 -0.10 0.01 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