Gaussian 09 GINC-KIMIK2022 CBGUSER 000292784 EM64L-G09RevD.01 9-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 234.2095999999999 0 1 AuxInfo=1/0/N:15,16,12,14,13,9,10,11,7,5,8,6,17,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26SOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s5;s4;s1s7;s5;s6;s10;s7;s9s11;s8;s12;s14s15;s2s3s11;s4;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28271.inp" -scrdir="/scratch/" chk=000292784.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 000292784 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 32 16 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 6 8 17 26 17 5 7 18 6 9 10 8 12 14 13 19 11 20 13 17 15 21 22 16 23 16 24 25 1.7501 1.7499 1.3843 0.9944 1.2112 1.4008 1.4214 1.0206 1.4129 1.4171 1.3883 1.4048 1.4102 1.3956 1.3897 1.0873 1.409 1.0978 1.4059 1.4678 1.3959 1.0872 1.0955 1.3986 1.0925 1.3986 1.0906 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 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 6 17 5 5 7 4 4 6 1 1 5 4 4 8 1 1 7 5 5 13 6 6 11 10 10 13 7 7 15 9 9 11 8 8 16 12 12 16 14 14 15 2 2 3 1 2 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 17 17 17 8 26 7 18 18 6 9 9 5 10 10 8 12 12 7 14 14 13 19 19 11 20 20 13 17 17 15 21 21 11 22 22 16 23 23 16 24 24 15 25 25 3 11 11 104.0965 111.8909 125.4844 117.6878 116.8278 122.478 118.1666 119.3554 122.7672 116.5858 120.647 122.2597 118.0925 119.6478 122.9142 116.6414 120.4444 119.8067 120.4874 119.7058 119.6981 121.2571 119.0448 120.041 118.3605 121.5985 119.4463 120.743 119.8107 120.4517 120.2853 119.263 119.8078 120.4267 119.7656 120.6682 119.4625 119.8694 119.9856 119.8686 120.1457 118.6555 111.6461 129.6984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 26 26 7 7 18 18 5 5 18 18 4 4 9 9 4 4 6 6 1 1 5 5 4 4 12 12 4 4 8 8 1 1 7 7 5 5 19 19 6 6 20 20 10 10 17 17 10 10 13 13 7 7 21 21 8 8 23 23 12 12 24 24 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 6 6 8 8 17 17 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 11 11 11 11 13 13 13 13 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 5 10 7 14 3 11 6 9 6 9 8 12 8 12 1 10 1 10 13 19 13 19 11 20 11 20 1 14 1 14 15 21 15 21 16 23 16 23 11 22 11 22 13 17 13 17 9 22 9 22 2 3 2 3 16 24 16 24 15 25 15 25 14 25 14 25 -0.0715 179.9421 0.0691 -179.9425 -0.0047 -179.9977 0.0617 -179.9428 179.9923 -0.0122 -0.0642 179.9393 -179.9954 0.0082 0.0167 -179.9974 -179.9788 0.0071 -179.997 0.0024 -0.0013 179.9981 179.9795 -0.0204 -0.0072 179.9929 -0.0122 179.9999 179.9842 -0.0037 179.9964 -0.0028 -0.0001 -179.9994 -179.9843 0.0152 0.0044 -179.9961 -0.0044 179.9966 179.9962 -0.0027 0.0015 -179.9992 -179.9986 0.0007 0.0044 -179.9967 -179.995 0.004 179.9442 -0.0479 -0.0565 179.9515 0.0033 -179.9987 -179.9975 0.0006 -0.0012 179.9978 179.9993 -0.0017 -0.0026 179.9984 179.9993 0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 156 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 6782 LenP2D= 22491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.76D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01192 0.01302 0.01411 0.01537 0.01686 0.01739 0.01762 0.01843 0.01867 0.01892 0.01900 0.01916 0.02016 0.02043 0.02054 0.02081 0.02086 0.02107 0.02118 0.02126 0.02130 0.02131 0.02137 0.15005 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16065 0.16128 0.17358 0.22010 0.22482 0.22649 0.23545 0.23707 0.24553 0.24930 0.25000 0.25027 0.25329 0.25955 0.26966 0.30142 0.33943 0.34190 0.34538 0.34758 0.35007 0.35125 0.35139 0.36238 0.38572 0.40576 0.41137 0.41265 0.41748 0.43734 0.43979 0.44264 0.44719 0.45035 0.45417 0.45856 0.45992 0.46712 0.48248 0.48462 0.49962 0.95115 RFO step: Lambda=-2.82901431D-06. 1 2 3 0.00079767 0.00000126 0.00000000 0.00000089 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 3.47652 3.47447 2.66568 1.87904 2.37687 2.64417 2.67108 1.92935 2.69745 2.68918 2.64781 2.68472 2.67956 2.66327 2.65176 2.07313 2.68731 2.07037 2.67777 2.79112 2.66619 2.07400 2.06508 2.67293 2.07084 2.66764 2.06879 2.06800 1.77079 1.88627 2.23426 2.02678 2.02214 2.13871 2.07387 2.07061 2.14175 2.04682 2.09461 2.13499 2.07294 2.07525 2.14586 2.04332 2.09400 2.11700 2.07348 2.09270 2.11100 2.10926 2.06293 2.08236 2.06241 2.13841 2.11131 2.07773 2.09415 2.09079 2.10754 2.08486 2.10845 2.08276 2.09198 2.09213 2.08873 2.10232 2.08522 2.09118 2.10678 2.11517 1.96488 2.20313 -0.00163 3.14033 0.00160 -3.14033 0.00041 3.14108 0.00120 -3.14037 -3.14144 0.00017 -0.00124 3.14032 3.14140 -0.00022 0.00052 -3.14145 -3.14109 0.00012 3.14157 -0.00001 0.00000 -3.14158 3.14107 -0.00043 -0.00016 3.14153 -0.00046 3.14148 3.14117 -0.00008 -3.14159 0.00000 -0.00003 3.14156 -3.14114 0.00039 0.00012 -3.14153 -0.00008 3.14154 3.14150 -0.00006 0.00009 -3.14151 3.14158 -0.00002 0.00003 -3.14158 -3.14155 0.00002 -3.14109 -0.00048 0.00050 3.14111 0.00009 -3.14155 -3.14150 0.00005 -0.00006 3.14153 -3.14159 0.00000 -0.00005 3.14155 -3.14159 0.00001 0.00001 0.00003 -0.00023 -0.00001 -0.00029 -0.00009 -0.00006 -0.00005 -0.00028 0.00017 -0.00016 -0.00027 0.00017 -0.00018 -0.00014 -0.00005 0.00006 -0.00002 0.00016 -0.00008 -0.00019 -0.00005 -0.00004 0.00003 -0.00007 0.00002 0.00000 -0.00004 0.00012 0.00026 -0.00012 0.00008 0.00005 0.00018 -0.00007 -0.00011 -0.00017 -0.00014 0.00031 0.00018 -0.00007 -0.00011 -0.00019 -0.00012 0.00031 -0.00011 0.00010 0.00001 -0.00013 0.00011 0.00001 -0.00013 0.00014 -0.00001 -0.00010 0.00012 -0.00002 0.00016 -0.00009 -0.00007 -0.00019 0.00014 0.00005 0.00012 -0.00008 -0.00004 -0.00002 0.00004 -0.00002 -0.00034 0.00030 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00103 0.00105 -0.00017 0.00007 0.00030 -0.00018 -0.00023 0.00004 -0.00012 0.00010 -0.00022 -0.00015 0.00010 -0.00019 -0.00009 -0.00002 0.00002 -0.00002 -0.00007 -0.00053 -0.00009 -0.00002 0.00003 -0.00002 -0.00004 -0.00011 -0.00004 -0.00003 -0.00021 -0.00045 0.00008 -0.00009 0.00001 0.00022 0.00008 -0.00030 -0.00016 -0.00020 0.00036 0.00024 0.00015 -0.00040 -0.00017 -0.00020 0.00036 0.00011 -0.00012 0.00002 -0.00018 0.00028 -0.00010 0.00003 0.00019 -0.00022 0.00017 -0.00015 -0.00003 -0.00001 0.00000 0.00001 -0.00009 0.00009 0.00000 0.00003 -0.00006 0.00003 -0.00008 -0.00002 0.00010 -0.00032 0.00014 0.00018 -0.00002 -0.00001 0.00002 0.00001 0.00005 -0.00005 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00007 -0.00003 0.00008 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 -0.00018 -0.00033 -0.00007 -0.00036 -0.00013 -0.00005 -0.00014 -0.00060 0.00037 -0.00021 -0.00052 0.00039 -0.00028 -0.00021 -0.00012 0.00018 -0.00007 0.00048 0.00007 -0.00033 -0.00010 -0.00014 0.00013 -0.00018 0.00014 0.00004 -0.00009 0.00058 0.00186 -0.00058 0.00043 0.00016 0.00065 -0.00030 -0.00035 -0.00062 -0.00043 0.00105 0.00066 -0.00036 -0.00030 -0.00068 -0.00040 0.00108 -0.00051 0.00055 -0.00004 -0.00047 0.00047 -0.00001 -0.00055 0.00047 0.00008 -0.00051 0.00074 -0.00023 0.00082 -0.00045 -0.00037 -0.00083 0.00067 0.00015 0.00059 -0.00042 -0.00016 -0.00003 0.00022 -0.00019 -0.00120 0.00123 -0.00003 -0.00015 -0.00013 0.00015 0.00012 -0.00198 0.00221 0.00011 0.00012 0.00002 0.00003 -0.00010 -0.00011 -0.00001 -0.00003 0.00004 0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00005 0.00004 -0.00003 -0.00005 -0.00002 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00005 0.00004 0.00002 0.00001 -0.00007 0.00003 -0.00007 0.00003 -0.00011 -0.00008 -0.00004 -0.00001 0.00012 0.00003 0.00010 0.00000 -0.00223 0.00221 -0.00221 0.00224 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00080 0.00087 -0.00050 0.00000 -0.00006 -0.00031 -0.00028 -0.00011 -0.00071 0.00047 -0.00043 -0.00067 0.00048 -0.00047 -0.00030 -0.00014 0.00021 -0.00009 0.00041 -0.00046 -0.00042 -0.00012 -0.00012 0.00011 -0.00022 0.00003 0.00000 -0.00012 0.00037 0.00141 -0.00051 0.00033 0.00017 0.00087 -0.00022 -0.00065 -0.00078 -0.00063 0.00141 0.00090 -0.00021 -0.00070 -0.00085 -0.00059 0.00144 -0.00040 0.00043 -0.00002 -0.00065 0.00076 -0.00011 -0.00051 0.00065 -0.00014 -0.00034 0.00059 -0.00025 0.00081 -0.00046 -0.00035 -0.00091 0.00076 0.00015 0.00062 -0.00048 -0.00013 -0.00011 0.00020 -0.00009 -0.00152 0.00137 0.00015 -0.00016 -0.00014 0.00017 0.00013 -0.00193 0.00216 0.00011 0.00013 0.00003 0.00004 -0.00011 -0.00012 -0.00002 -0.00004 0.00005 0.00003 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00005 0.00004 -0.00003 -0.00006 -0.00003 -0.00005 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00005 0.00004 0.00002 0.00001 -0.00007 0.00003 -0.00007 0.00003 -0.00011 -0.00008 -0.00004 -0.00001 0.00012 0.00003 0.00009 0.00000 -0.00216 0.00219 -0.00213 0.00222 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 3.47733 3.47534 2.66518 1.87904 2.37681 2.64386 2.67080 1.92925 2.69674 2.68965 2.64738 2.68404 2.68004 2.66280 2.65145 2.07299 2.68752 2.07028 2.67818 2.79066 2.66576 2.07388 2.06496 2.67303 2.07062 2.66768 2.06879 2.06788 1.77116 1.88768 2.23375 2.02712 2.02231 2.13958 2.07365 2.06996 2.14098 2.04620 2.09601 2.13589 2.07274 2.07456 2.14501 2.04273 2.09544 2.11660 2.07391 2.09268 2.11035 2.11002 2.06282 2.08185 2.06306 2.13827 2.11097 2.07832 2.09390 2.09160 2.10708 2.08451 2.10753 2.08352 2.09214 2.09275 2.08824 2.10219 2.08511 2.09139 2.10669 2.11365 1.96624 2.20329 -0.00179 3.14019 0.00176 -3.14020 -0.00152 -3.13994 0.00131 -3.14024 -3.14142 0.00021 -0.00134 3.14020 3.14138 -0.00026 0.00058 -3.14142 -3.14105 0.00013 3.14156 -0.00002 0.00000 -3.14158 3.14108 -0.00048 -0.00013 3.14150 -0.00052 3.14146 3.14112 -0.00009 -3.14158 0.00001 -0.00003 3.14155 -3.14109 0.00043 0.00014 -3.14152 -0.00015 3.14157 3.14143 -0.00004 -0.00002 -3.14159 3.14154 -0.00003 0.00016 -3.14156 -3.14146 0.00001 3.13994 0.00171 -0.00163 -3.13986 0.00010 -3.14154 -3.14149 0.00005 -0.00008 3.14152 3.14159 0.00000 -0.00005 3.14154 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000344 0.000103 0.005327 0.000797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.988939e-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 1 1 2 2 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 6 8 17 26 17 5 7 18 6 9 10 8 12 14 13 19 11 20 13 17 15 21 22 16 23 16 24 25 1.8397 1.8386 1.4106 0.9943 1.2578 1.3992 1.4135 1.021 1.4274 1.4231 1.4012 1.4207 1.418 1.4093 1.4032 1.0971 1.4221 1.0956 1.417 1.477 1.4109 1.0975 1.0928 1.4145 1.0958 1.4117 1.0948 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 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 6 17 5 5 7 4 4 6 1 1 5 4 4 8 1 1 7 5 5 13 6 6 11 10 10 13 7 7 15 9 9 11 8 8 16 12 12 16 14 14 15 2 2 3 1 2 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 17 17 17 8 26 7 18 18 6 9 9 5 10 10 8 12 12 7 14 14 13 19 19 11 20 20 13 17 17 15 21 21 11 22 22 16 23 23 16 24 24 15 25 25 3 11 11 101.459 108.0754 128.0136 116.1262 115.8601 122.5391 118.8238 118.6371 122.7134 117.2744 120.0122 122.3259 118.7708 118.9033 122.9488 117.0737 119.9775 121.2954 118.8016 119.9029 120.9512 120.8516 118.1973 119.3107 118.1674 122.5219 120.9694 119.0449 119.9857 119.7934 120.7529 119.4537 120.8051 119.3332 119.8617 119.8705 119.6753 120.4542 119.4743 119.816 120.7097 121.1904 112.5793 126.2303 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 8 8 6 6 26 26 7 7 18 18 5 5 18 18 4 4 9 9 4 4 6 6 1 1 5 5 4 4 12 12 4 4 8 8 1 1 7 7 5 5 19 19 6 6 20 20 10 10 17 17 10 10 13 13 7 7 21 21 8 8 23 23 12 12 24 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 6 6 8 8 17 17 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 11 11 11 11 13 13 13 13 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 5 10 7 14 3 11 6 9 6 9 8 12 8 12 1 10 1 10 13 19 13 19 11 20 11 20 1 14 1 14 15 21 15 21 16 23 16 23 11 22 11 22 13 17 13 17 9 22 9 22 2 3 2 3 16 24 16 24 15 25 15 25 14 25 14 -0.0934 179.9279 0.0915 -179.9278 0.0236 -180.0294 0.0686 -179.9301 -179.9915 0.0098 -0.0708 179.9272 179.9892 -0.0128 0.0301 -179.9918 -179.9713 0.0069 179.9987 -0.0005 0.0 -179.9992 179.9699 -0.0245 -0.0094 179.9962 -0.0263 179.9936 179.9757 -0.0044 -179.9998 0.0 -0.0017 179.998 -179.9742 0.0221 0.0071 -179.9966 -0.0044 179.9971 179.9949 -0.0037 0.005 -179.9955 179.9995 -0.0009 0.0019 -179.9995 -179.9976 0.001 180.0289 -0.0273 0.0284 -180.0278 0.0053 -179.9976 -179.9945 0.0026 -0.0035 179.9963 180.0001 0.0 -0.0026 179.9976 -179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.2095999999999 AuxInfo=1/0/N:15,16,12,14,13,9,10,11,7,5,8,6,17,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26SOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s5;s4;s1s7;s5;s6;s10;s7;s9s11;s8;s12;s14s15;s2s3s11;s4;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.326453 0.000000 5.399334 2.234123 0.000000 3.125797 6.330102 6.506282 0.000000 2.781356 4.973775 5.119531 1.400778 0.000000 1.750112 4.778573 4.312141 2.466600 1.412930 0.000000 2.776181 7.451307 7.288262 1.421423 2.508827 2.984795 0.000000 1.749882 7.530140 6.945259 2.475001 2.984758 2.759846 1.404822 0.000000 4.081458 4.106119 4.846776 2.417481 1.417060 2.442847 3.764560 4.395809 0.000000 2.676773 3.659749 2.926987 3.728121 2.433857 1.388323 4.372221 4.057437 2.815599 0.000000 4.001607 2.360038 2.427473 4.206821 2.806612 2.418844 5.185063 5.173917 2.426502 1.408956 0.000000 4.072217 8.726685 8.680151 2.428337 3.753457 4.388368 1.410175 2.433523 4.835672 5.773216 6.518329 0.000000 4.549345 2.716535 3.661027 3.691165 2.428360 2.800600 4.933232 5.302192 1.389660 2.438212 1.405867 6.117133 0.000000 2.683243 8.840576 8.077491 3.745059 4.379255 4.064806 2.430629 1.395572 5.787686 5.273915 6.480758 2.809618 6.687691 0.000000 4.539593 9.872736 9.601101 3.707850 4.927929 5.297217 2.423354 2.791344 6.122969 6.674920 7.589375 1.395922 7.344410 2.422277 0.000000 3.997991 9.928631 9.341226 4.223572 5.184194 5.172965 2.802649 2.417507 6.526469 6.471731 7.579021 2.428209 7.593463 1.398634 1.398573 0.000000 5.137904 1.384294 1.211193 5.674523 4.274098 3.747608 6.621113 6.495740 3.779363 2.470711 1.467819 7.971417 2.508668 7.741838 9.007695 8.913107 0.000000 4.146406 6.665838 7.139217 1.020642 2.081469 3.365794 2.090847 3.366243 2.567280 4.514343 4.748789 2.567813 3.951842 4.520612 3.958606 4.754380 6.198644 0.000000 4.959722 4.733017 5.785133 2.646757 2.180330 3.432979 4.068077 4.971634 1.087339 3.902927 3.409523 4.882833 2.147332 6.324273 6.251178 6.869243 4.653761 2.353082 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22.56213 22.56799 22.60234 22.65307 22.66720 22.67883 22.72812 22.78321 22.79462 31.51386 41.47303 41.56355 191.85462 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.10667 -18.79360 -18.75289 -14.05187 -10.02526 -9.97702 -9.97000 -9.94857 -9.94684 -9.92170 -9.91970 -9.91897 -9.91804 -9.91684 -9.91670 -9.91306 -9.91000 -7.71208 -5.73517 -5.72913 -5.72095 -1.02323 -0.93425 -0.90369 -0.80852 -0.80514 -0.76044 -0.71802 -0.70491 -0.68178 -0.64628 -0.61624 -0.59405 -0.57252 -0.55351 -0.52258 -0.51136 -0.49957 -0.46518 -0.43955 -0.43170 -0.42629 -0.40543 -0.40400 -0.40303 -0.40099 -0.39500 -0.38963 -0.36572 -0.35025 -0.34816 -0.33510 -0.32533 -0.31710 -0.31462 -0.30109 -0.28899 -0.26807 -0.25021 -0.24697 -0.22662 -0.21224 -0.16284 -0.08085 -0.05130 -0.04737 -0.02922 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74101 1.22739 0.97742 1.00653 1.08211 0.83665 1.78964 1.79772 1.81105 0.21137 0.21057 0.20864 0.60011 0.69882 0.86537 0.22087 0.50985 0.90333 1.13229 0.85947 0.94646 0.88128 0.99941 1.19749 1.27296 0.22348 0.41831 0.52607 1.13243 0.85924 0.97050 0.83757 1.27458 1.10819 1.03187 0.41329 0.23465 0.37118 1.15903 0.83123 0.81038 0.77325 0.95657 0.97704 1.20520 0.10433 0.21543 0.48951 1.17434 0.81397 0.76665 0.26630 0.85244 0.93213 0.80208 -0.06364 -0.33614 0.16990 1.17421 0.81389 0.73730 0.66474 0.91877 0.88934 0.85441 0.07728 -0.03354 0.28126 1.17432 0.81400 0.76297 0.26467 0.86561 0.90303 0.82610 -0.11915 -0.25399 0.17773 1.17423 0.81392 0.74062 0.64685 0.89662 0.91346 0.84875 0.03713 0.01026 0.27715 1.17428 0.81409 0.74485 0.53713 0.91815 0.92567 0.80965 0.05300 0.17425 0.26713 1.17431 0.81394 0.74605 0.59046 0.91036 0.96070 0.76394 0.08743 0.20287 0.20362 1.17426 0.81399 0.75199 0.41550 0.89095 0.92571 0.83031 -0.06051 -0.25264 0.23951 1.17430 0.81411 0.74759 0.52971 0.91141 0.93418 0.80262 0.04581 0.20201 0.26245 1.17437 0.81400 0.75420 0.55512 0.94842 0.93253 0.73878 0.08362 0.10850 0.21661 1.17433 0.81407 0.75095 0.53100 0.91038 0.94690 0.77951 -0.02430 0.17847 0.22598 1.17438 0.81415 0.75584 0.50573 0.93563 0.92407 0.76389 0.09820 0.00068 0.24118 1.17436 0.81417 0.75371 0.51213 0.93286 0.92223 0.77238 0.10978 0.01438 0.24367 1.17454 0.81383 0.80720 0.18461 0.90328 0.83818 0.74556 0.13892 0.11911 0.17064 0.49601 0.19562 0.51851 0.24408 0.50767 0.21238 0.51907 0.24606 0.51003 0.20996 0.51536 0.23747 0.51777 0.24928 0.51810 0.24480 0.47119 0.14759 2.7838 -3.9156 0.0008 4.8043 -93.3929 -96.8652 -110.6889 5.8961 0.0113 -0.0067 6.9228 3.4505 -10.3732 5.8961 0.0113 -0.0067 -26.4384 -62.6872 0.0205 37.5745 -46.3247 0.0278 -21.2046 -7.8346 0.0058 0.0265 -4886.6187 -960.0603 -120.4599 177.5673 0.2288 15.9047 0.0493 -0.2232 0.0823 -1208.0943 -1086.2564 -213.5256 -0.1165 -0.0015 -18.6199 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 0 234.2095999999999 AuxInfo=1/0/N:15,16,12,14,13,9,10,11,7,5,8,6,17,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26SOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s5;s4;s1s7;s5;s6;s10;s7;s9s11;s8;s12;s14s15;s2s3s11;s4;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.482157 0.000000 5.428309 2.325849 0.000000 3.195579 6.423129 6.524074 0.000000 2.874102 5.066878 5.142436 1.399232 0.000000 1.839698 4.858979 4.302153 2.478712 1.427430 0.000000 2.870579 7.569069 7.332685 1.413472 2.528197 3.038823 0.000000 1.838609 7.695277 7.022076 2.482715 3.036466 2.847622 1.420691 0.000000 4.177955 4.185732 4.879443 2.429587 1.423051 2.451465 3.782601 4.451574 0.000000 2.776728 3.710723 2.901536 3.745042 2.449817 1.401159 4.437383 4.170372 2.810507 0.000000 4.123544 2.402354 2.441209 4.245108 2.846565 2.456639 5.258317 5.296301 2.439883 1.422066 0.000000 4.171249 8.839516 8.729607 2.436766 3.774691 4.448391 1.417960 2.444647 4.849442 5.842442 6.589287 0.000000 4.674766 2.782521 3.711465 3.724226 2.463485 2.836589 4.985034 5.401917 1.403248 2.450134 1.417015 6.160859 0.000000 2.779469 9.035450 8.191616 3.759225 4.443221 4.177087 2.450608 1.409341 5.853944 5.423928 6.633209 2.810302 6.806024 0.000000 4.667537 10.030629 9.697229 3.738034 4.983219 5.401668 2.461731 2.830842 6.167473 6.797589 7.708431 1.410885 7.427064 2.440972 0.000000 4.118021 10.121879 9.462465 4.256492 5.256569 5.295695 2.843613 2.455336 6.594415 6.625046 7.731275 2.442796 7.708574 1.414451 1.411656 0.000000 5.249290 1.410618 1.257783 5.721605 4.322670 3.785986 6.702414 6.625224 3.811225 2.487319 1.476996 8.051608 2.537686 7.907221 9.138166 9.078581 0.000000 4.216545 6.735273 7.147900 1.020970 2.063583 3.367644 2.073448 3.368631 2.556296 4.513065 4.762270 2.561864 3.956167 4.523674 3.969185 4.771255 6.223763 0.000000 5.048388 4.832126 5.844503 2.639471 2.175514 3.442293 4.051286 4.996206 1.097051 3.907520 3.435191 4.853417 2.169688 6.350739 6.245213 6.890259 4.703236 2.317706 0.000000 2.890733 4.045775 2.558462 4.649121 3.450188 2.176698 5.127483 4.579140 3.905804 1.095592 2.166779 6.545132 3.432226 5.668411 7.351089 6.979563 2.658341 5.493267 5.002853 0.000000 5.043486 8.998039 9.163139 2.645914 4.043737 4.994781 2.173987 3.436619 4.853448 6.340908 6.885651 1.097511 6.237996 3.907804 2.177825 3.437759 8.362646 2.323523 4.609146 7.158868 0.000000 5.767161 2.423562 4.021119 4.603401 3.455611 3.929347 5.934375 6.451897 2.175208 3.439223 2.173704 7.023770 1.092793 7.860041 8.339990 8.710498 2.764090 4.655531 2.508977 4.329199 6.977628 0.000000 2.865297 9.338602 8.231805 4.646109 5.112005 4.558619 3.439918 2.168015 6.534518 5.640419 6.960650 3.906138 7.335624 1.095842 3.434615 2.178319 8.114087 5.490382 7.149433 5.673382 5.003634 8.417481 0.000000 5.762227 10.991105 10.750219 4.607879 5.924872 6.448581 3.448458 3.925556 7.020471 7.848685 8.704647 2.172207 8.330915 3.438015 1.094758 2.181253 10.150814 4.656102 6.972555 8.431900 2.501400 9.193885 4.346063 0.000000 4.954642 11.137406 10.366847 5.350831 6.331501 6.287351 3.937898 3.442332 7.681448 7.577973 8.738583 3.439523 8.774356 2.176584 2.183622 1.094338 10.052379 5.848523 7.984112 7.844598 4.348808 9.787088 2.504204 2.525402 0.000000 7.207998 0.994345 2.374118 7.378090 6.006649 5.682960 8.485975 8.530543 5.174266 4.437552 3.249405 9.781067 3.771827 9.839909 10.944092 10.974514 1.961875 7.719185 5.824020 4.576585 9.970166 3.389782 10.073266 11.921833 11.969357 0.000000 1.3374525 0.2090236 0.1807717 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= 186 186 186 186 186 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 6755 LenP2D= 22306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.03D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 185 186 186 186 186 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1102.72683484261 -1102.71464724625 0.012187596363 -1102.97186545959 -0.257218213344 -1102.91035208735 0.061513372248 -1103.06219328006 -0.151841192712 -1103.07268045638 -0.010487176321 -1103.07387300706 -0.001192550686 -1103.07403852574 -0.000165518673 -1103.07407391150 -0.000035385767 -1103.07407586415 -0.000001952650 -1103.07397690973 0.000098954427 -1103.07397711340 -0.000000203669 -1103.07397703053 0.000000082863 -1103.07397718050 -0.000000149969 -1103.07397718721 -0.000000006708 -1103.07397718736 -0.000000000156 -1103.07397718740 -0.000000000035 -1103.07397718742 -0.000000000017 -1103.07397719 18 1.099501896305e+03 -4.995454851722e+03 1.590077238474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09521481e+00 -1.54050106e+00 2.98704698e-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 26 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.004754715 0.048489043 -0.000065272 -0.013972567 -0.028669560 -0.000015270 -0.010268919 0.073065946 0.000048878 0.003082473 0.009757212 0.000008612 0.003462484 -0.017385541 -0.000006416 -0.010068914 -0.014263996 0.000017637 -0.003772824 -0.019938031 -0.000007145 0.012853992 -0.010313244 0.000021532 0.003795511 0.004236087 0.000001549 -0.007343244 0.003690996 0.000013649 -0.004340426 0.004645944 0.000003918 -0.003873248 0.002238021 -0.000000949 -0.011874116 -0.009011334 0.000000190 0.004390226 0.005433961 0.000006824 0.012705409 -0.005208469 0.000009310 0.009961195 0.004920196 0.000002469 0.008531864 -0.048142450 -0.000044129 -0.000623379 0.001156714 -0.000003882 0.003060098 -0.005244442 0.000000665 0.000246039 -0.001585101 0.000000269 -0.001641151 -0.006174178 0.000000124 0.001038844 0.002096574 -0.000000394 -0.001464099 0.001830971 -0.000001080 0.002858013 -0.001421778 0.000001960 0.003518904 0.002293618 0.000002165 0.004492554 0.003502844 0.000004784 0.073065946 0.013170118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1103.08795241269 -1103.08799451656 -0.000042103874 -1103.08797718728 0.000017329283 -1103.08800678208 -0.000029594797 -1103.08800933213 -0.000002550054 -1103.08800937070 -0.000000038573 -1103.08800940196 -0.000000031254 -1103.08800940525 -0.000000003291 -1103.08800940537 -0.000000000124 -1103.08800940542 -0.000000000052 -1103.08800940543 -0.000000000011 -1103.08800941 11 1.098609165170e+03 -4.957917936851e+03 1.571822391503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.110973 -18.803602 -18.757121 -14.056518 -10.030612 -9.982127 -9.975011 -9.956219 -9.954260 -9.927879 -9.924807 -9.923598 -9.923362 -9.923220 -9.921872 -9.919428 -9.915805 -7.712403 -5.735731 -5.730661 -5.721265 -1.006832 -0.926162 -0.905055 -0.803824 -0.792507 -0.746152 -0.717841 -0.698679 -0.679799 -0.643413 -0.614608 -0.592419 -0.569051 -0.552655 -0.522274 -0.507535 -0.499052 -0.462293 -0.440778 -0.428073 -0.423219 -0.406219 -0.401752 -0.399250 -0.398752 -0.388660 -0.388596 -0.367445 -0.354358 -0.344691 -0.335818 -0.328425 -0.317863 -0.310098 -0.301430 -0.283811 -0.269025 -0.248696 -0.246859 -0.228312 -0.212825 -0.168623 -0.087766 -0.054345 -0.050911 -0.036472 -0.011594 0.012459 0.014042 0.039687 0.047066 0.088965 0.099023 0.103873 0.108215 0.122122 0.126574 0.135868 0.145510 0.149419 0.157742 0.163035 0.192985 0.200152 0.204273 0.207794 0.222266 0.231848 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6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74106 1.22731 0.97852 1.00622 1.08624 0.86778 1.78823 1.79538 1.81150 0.21197 0.21134 0.20898 0.57568 0.66176 0.86526 0.27459 0.53156 0.93310 1.13236 0.85939 0.95191 0.89437 0.99770 1.17245 1.27424 0.22710 0.41414 0.52493 1.13253 0.85917 0.97472 0.85861 1.28151 1.06306 1.02964 0.43584 0.24048 0.38481 1.15903 0.83123 0.81194 0.76728 0.95895 0.98128 1.20044 0.09466 0.21315 0.48477 1.17437 0.81400 0.76651 0.28778 0.84860 0.92933 0.79903 -0.05826 -0.34087 0.17474 1.17433 0.81392 0.73304 0.69699 0.89591 0.86267 0.84113 0.08301 -0.04767 0.27782 1.17434 0.81403 0.76310 0.28310 0.86206 0.90167 0.82271 -0.11385 -0.26077 0.18227 1.17435 0.81395 0.73667 0.67754 0.86834 0.89093 0.83597 0.05550 -0.00766 0.27428 1.17430 0.81411 0.74420 0.54671 0.91228 0.91737 0.80972 0.05461 0.16428 0.26990 1.17434 0.81395 0.74808 0.59492 0.90387 0.96100 0.75551 0.07175 0.20157 0.20732 1.17429 0.81402 0.75176 0.42810 0.88390 0.91947 0.82637 -0.07397 -0.23953 0.24283 1.17432 0.81413 0.74674 0.54160 0.90427 0.92567 0.80246 0.04331 0.19271 0.26634 1.17440 0.81402 0.75460 0.56192 0.94053 0.93074 0.73595 0.08622 0.11033 0.21904 1.17436 0.81409 0.75191 0.54214 0.90137 0.94448 0.77301 -0.03279 0.17386 0.23236 1.17441 0.81418 0.75594 0.51747 0.92879 0.91881 0.75908 0.09356 0.00899 0.24293 1.17439 0.81419 0.75357 0.52413 0.92588 0.91463 0.76994 0.11259 0.01376 0.24778 1.17463 0.81387 0.80496 0.23674 0.88674 0.82490 0.73090 0.13695 0.10617 0.18294 0.49705 0.19687 0.51463 0.25718 0.50778 0.21134 0.51501 0.25985 0.51112 0.21211 0.51377 0.24451 0.51521 0.25245 0.51489 0.25032 0.47316 0.14475 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 S O O N C C C C C C C C C C C C C H H H H H H H H H 0.223519 -0.448593 -0.260367 -0.502734 0.604763 -0.331134 0.571346 -0.319863 -0.407484 -0.432325 0.272763 -0.411539 -0.327748 -0.274793 -0.214153 -0.250863 0.101194 0.306084 0.228192 0.280872 0.225140 0.276776 0.241714 0.232340 0.234796 0.382096 0.00000 1.16248514e+00 -1.59381467e+00 7.90913440e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9547 -4.0511 0.0020 5.0141 -92.8966 -97.3458 -111.5182 5.9002 0.0041 -0.0001 7.6903 3.2410 -10.9313 5.9002 0.0041 -0.0001 -16.3579 -66.1225 0.0695 39.6548 -46.3554 0.1316 -20.8335 -9.8977 0.0213 0.0052 -5020.7905 -998.8817 -122.2433 159.4473 -0.1993 6.7599 0.1439 -0.2755 0.1649 -1249.5451 -1124.8205 -221.0694 0.0223 -0.0306 -22.8930 0 -1103.0880094 4.42E-9 2.21E-4 5.7175587,2.409622,-8.1271807,4.3866895,0.0030219,-0.0000683 C01 [X(C13H9N1O2S1)] 1.1624851 -1.5938147 0.0007909 @ -0.000014503 -0.000047976 -0.000004027 -0.000054243 0.000524917 -0.000031104 -0.000077076 -0.000326314 -0.000042710 -0.000022065 -0.000286543 -0.000002237 0.000441711 0.000621664 -0.000000113 -0.000482440 -0.000515948 0.000003685 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AuxInfo=1/0/N:15,16,12,14,13,9,10,11,7,5,8,6,17,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26SOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s5;s4;s1s7;s5;s6;s10;s7;s9s11;s8;s12;s14s15;s2s3s11;s4;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000292784 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H9NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.2095999999999 0 1 AuxInfo=1/0/N:15,16,12,14,13,9,10,11,7,5,8,6,17,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26SOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s5;s4;s1s7;s5;s6;s10;s7;s9s11;s8;s12;s14s15;s2s3s11;s4;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28667.inp" -scrdir="/scratch/" chk=000292784-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 000292784 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 32 16 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 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 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 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| 0.000633 0.000221 0.006146 0.001486 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.336013e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1184.3983454533 196 456 196 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 234.2095999999999 AuxInfo=1/0/N:15,16,12,14,13,9,10,11,7,5,8,6,17,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26SOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s5;s4;s1s7;s5;s6;s10;s7;s9s11;s8;s12;s14s15;s2s3s11;s4;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.482157 0.000000 5.428309 2.325849 0.000000 3.195580 6.423128 6.524074 0.000000 2.874102 5.066878 5.142436 1.399232 0.000000 1.839697 4.858978 4.302152 2.478712 1.427431 0.000000 2.870579 7.569068 7.332685 1.413472 2.528196 3.038823 0.000000 1.838609 7.695277 7.022076 2.482715 3.036466 2.847621 1.420690 0.000000 4.177955 4.185732 4.879443 2.429586 1.423051 2.451465 3.782600 4.451573 0.000000 2.776727 3.710723 2.901536 3.745041 2.449816 1.401159 4.437382 4.170371 2.810506 0.000000 4.123544 2.402355 2.441209 4.245108 2.846564 2.456639 5.258316 5.296300 2.439883 1.422066 0.000000 4.171250 8.839516 8.729607 2.436767 3.774691 4.448392 1.417960 2.444648 4.849442 5.842442 6.589287 0.000000 4.674767 2.782521 3.711465 3.724226 2.463485 2.836590 4.985033 5.401917 1.403248 2.450135 1.417016 6.160859 0.000000 2.779470 9.035450 8.191616 3.759226 4.443222 4.177087 2.450608 1.409342 5.853944 5.423929 6.633209 2.810303 6.806025 0.000000 4.667537 10.030629 9.697229 3.738034 4.983219 5.401668 2.461731 2.830842 6.167473 6.797589 7.708430 1.410885 7.427063 2.440972 0.000000 4.118021 10.121879 9.462464 4.256493 5.256570 5.295695 2.843614 2.455336 6.594415 6.625046 7.731274 2.442796 7.708574 1.414451 1.411656 0.000000 5.249290 1.410617 1.257784 5.721605 4.322669 3.785986 6.702413 6.625223 3.811224 2.487320 1.476996 8.051608 2.537686 7.907221 9.138165 9.078581 0.000000 4.216545 6.735273 7.147901 1.020971 2.063584 3.367645 2.073448 3.368631 2.556296 4.513065 4.762270 2.561863 3.956168 4.523675 3.969185 4.771255 6.223763 0.000000 5.048388 4.832126 5.844504 2.639471 2.175514 3.442294 4.051286 4.996205 1.097052 3.907520 3.435192 4.853417 2.169688 6.350740 6.245213 6.890259 4.703236 2.317706 0.000000 2.890732 4.045775 2.558462 4.649121 3.450187 2.176697 5.127482 4.579139 3.905803 1.095592 2.166779 6.545132 3.432226 5.668411 7.351088 6.979563 2.658342 5.493267 5.002853 0.000000 5.043487 8.998038 9.163139 2.645914 4.043737 4.994781 2.173988 3.436619 4.853448 6.340907 6.885651 1.097511 6.237995 3.907805 2.177825 3.437759 8.362645 2.323522 4.609145 7.158867 0.000000 5.767161 2.423562 4.021119 4.603401 3.455611 3.929347 5.934374 6.451897 2.175208 3.439223 2.173705 7.023771 1.092793 7.860042 8.339990 8.710498 2.764090 4.655532 2.508978 4.329199 6.977628 0.000000 2.865297 9.338602 8.231804 4.646110 5.112005 4.558619 3.439918 2.168016 6.534518 5.640419 6.960649 3.906139 7.335624 1.095842 3.434616 2.178319 8.114086 5.490382 7.149433 5.673381 5.003635 8.417481 0.000000 5.762227 10.991105 10.750219 4.607880 5.924872 6.448581 3.448459 3.925557 7.020471 7.848685 8.704647 2.172207 8.330915 3.438016 1.094759 2.181253 10.150815 4.656103 6.972555 8.431900 2.501401 9.193886 4.346063 0.000000 4.954643 11.137406 10.366847 5.350832 6.331502 6.287352 3.937898 3.442333 7.681449 7.577973 8.738583 3.439524 8.774357 2.176584 2.183622 1.094339 10.052379 5.848524 7.984112 7.844598 4.348809 9.787088 2.504204 2.525402 0.000000 7.207998 0.994345 2.374118 7.378089 6.006649 5.682960 8.485975 8.530543 5.174266 4.437552 3.249405 9.781067 3.771827 9.839909 10.944092 10.974514 1.961875 7.719186 5.824020 4.576586 9.970166 3.389782 10.073266 11.921833 11.969357 0.000000 C13H9NO2S 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 0 234.2095999999999 AuxInfo=1/0/N:15,16,12,14,13,9,10,11,7,5,8,6,17,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26SOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s5;s4;s1s7;s5;s6;s10;s7;s9s11;s8;s12;s14s15;s2s3s11;s4;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3374523 0.2090236 0.1807717 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= 7750 NPrTT= 39723 LenC2= 6755 LenP2D= 22306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.03D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 185 186 186 186 186 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1102.75366590289 -1102.69928382543 0.054382077460 -1102.96482521566 -0.265541390233 -1102.80899908711 0.155826128555 -1103.05435127612 -0.245352189007 -1103.08484377718 -0.030492501060 -1103.08772111831 -0.002877341136 -1103.08799793883 -0.000276820519 -1103.08806385822 -0.000065919391 -1103.08806694316 -0.000003084935 -1103.08800141951 0.000065523647 -1103.08800153460 -0.000000115092 -1103.08800152067 0.000000013930 -1103.08800173551 -0.000000214840 -1103.08800177094 -0.000000035426 -1103.08800177230 -0.000000001363 -1103.08800177237 -0.000000000065 -1103.08800177239 -0.000000000024 -1103.08800177238 0.000000000014 -1103.08800177 19 1.098609178179e+03 -4.957917906965e+03 1.571822381560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201019. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.03D-14 1.23D-09 XBig12= 1.23D+03 2.21D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.03D-14 1.23D-09 XBig12= 1.64D+02 2.70D+00. 78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 1.43D+00 2.48D-01. 78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 1.16D-03 4.97D-03. 72 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 2.82D-07 6.48D-05. 19 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 3.00D-11 4.85D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 3.67D-15 4.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 405 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.396 -3.788 171.525 -0.022 -0.004 62.807 680.836 -33.581 413.625 -0.040 -0.022 92.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1414.500S Mon Apr 9 18:26:15 2018 -88.11097 -18.80360 -18.75712 -14.05652 -10.03061 -9.98213 -9.97501 -9.95622 -9.95426 -9.92788 -9.92480 -9.92360 -9.92336 -9.92322 -9.92187 -9.91943 -9.91581 -7.71240 -5.73573 -5.73066 -5.72127 -1.00683 -0.92616 -0.90505 -0.80382 -0.79251 -0.74615 -0.71784 -0.69868 -0.67980 -0.64341 -0.61461 -0.59242 -0.56905 -0.55265 -0.52227 -0.50753 -0.49905 -0.46229 -0.44078 -0.42807 -0.42322 -0.40622 -0.40175 -0.39925 -0.39875 -0.38866 -0.38860 -0.36744 -0.35436 -0.34469 -0.33582 -0.32842 -0.31786 -0.31010 -0.30143 -0.28381 -0.26903 -0.24870 -0.24686 -0.22831 -0.21283 -0.16862 -0.08777 -0.05434 -0.05091 -0.03647 -0.01159 0.01246 0.01404 0.03969 0.04707 0.08896 0.09902 0.10387 0.10822 0.12212 0.12657 0.13587 0.14551 0.14942 0.15774 0.16304 0.19298 0.20015 0.20427 0.20779 0.22227 0.23185 0.24873 0.25573 0.26197 0.26461 0.27129 0.28572 0.28753 0.29741 0.31324 0.31726 0.31823 0.32137 0.32672 0.33500 0.33675 0.35078 0.35765 0.36150 0.36636 0.37627 0.38116 0.38344 0.39297 0.39821 0.40317 0.41337 0.41779 0.42331 0.43644 0.44653 0.45116 0.45850 0.46544 0.47057 0.47624 0.49088 0.52287 0.52707 0.56335 0.57061 0.57099 0.57787 0.60378 0.60881 0.61561 0.62485 0.65152 0.65711 0.66284 0.67360 0.68106 0.69695 0.73144 0.74459 0.79653 0.80244 0.81098 0.83265 0.84858 0.86788 0.88182 0.91216 0.93122 0.93486 0.94362 0.95726 0.96104 0.99282 1.01438 1.03262 1.04895 1.06413 1.07780 1.12570 1.13200 1.17148 1.17772 1.20763 1.24969 1.27305 1.33434 1.43904 1.46074 1.47171 1.58399 1.72661 5.10849 5.14779 5.28314 7.52642 22.24465 22.29725 22.47304 22.53275 22.55879 22.56045 22.59507 22.63956 22.65570 22.66881 22.71522 22.76406 22.77630 31.50711 41.46583 41.55071 191.80138 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 S O O N C C C C C C C C C C C C C H H H H H H H H H 0.223540 -0.448595 -0.260367 -0.502731 0.604780 -0.331156 0.571350 -0.319874 -0.407487 -0.432322 0.272776 -0.411542 -0.327759 -0.274793 -0.214157 -0.250857 0.101187 0.306085 0.228190 0.280868 0.225139 0.276777 0.241716 0.232341 0.234794 0.382097 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 S O O N C C C C C C C C C C C C C 0.223540 -0.066497 -0.260367 -0.196646 0.604780 -0.331156 0.571350 -0.319874 -0.179298 -0.151454 0.272776 -0.186403 -0.050982 -0.033078 0.018184 -0.016063 0.101187 0.00000 -1.14488801e+00 1.60647756e+00 2.58212788e-04 3.48395894e+02 -3.78770052e+00 1.71524688e+02 -2.18248089e-02 -3.89218783e-03 6.28070999e+01 -21.7753 -2.4481 -0.0002 0.0009 0.0010 4.6820 11.6568 65.3504 85.1299 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.6976 65.3470 85.1293 120.8471 142.3950 167.2327 230.0545 253.3062 261.3924 302.4423 363.9821 407.6674 425.1380 439.1956 441.7516 458.7606 509.4545 516.8723 525.8598 574.7454 586.9448 595.2029 633.6699 660.0286 670.9000 700.1646 714.3601 748.2462 753.4492 757.2789 830.7392 843.1030 849.3738 885.1777 926.6165 928.2098 966.1492 968.4642 1018.0122 1030.0088 1048.8341 1059.1323 1127.0623 1151.2185 1159.0396 1173.4254 1240.2092 1245.5109 1278.0211 1296.4407 1324.9706 1363.2378 1385.4525 1417.1944 1428.0347 1483.9852 1495.8718 1512.3642 1577.3661 1586.9272 1601.5711 1622.1603 1638.3701 3114.7624 3120.3892 3135.1637 3148.0992 3150.3205 3172.4851 3182.5901 3533.5025 3549.3544 8.4463 9.6217 5.2160 7.7731 4.7603 5.5948 6.6838 4.3696 8.0598 4.9457 6.2481 10.8129 11.1586 3.1116 3.0096 7.6472 6.7234 2.2201 2.8715 1.4482 5.1983 1.4562 5.8470 6.8223 7.0351 4.4476 3.0666 2.2623 1.8512 6.5152 1.5556 6.1507 1.4308 5.8805 1.4138 1.4206 1.3685 1.3200 4.6943 4.4650 2.2004 3.0702 1.6137 1.2704 1.9270 1.0601 1.3669 2.8627 1.4290 1.8946 2.4663 3.6545 8.1161 3.3037 3.5006 3.0198 2.2938 3.4931 4.6088 6.5077 4.4804 7.2531 8.1884 1.0890 1.0903 1.0881 1.0921 1.0924 1.1005 1.0947 1.0641 1.0759 0.0023 0.0242 0.0223 0.0669 0.0569 0.0922 0.2084 0.1652 0.3245 0.2665 0.4877 1.0588 1.1883 0.3536 0.3460 0.9482 1.0281 0.3495 0.4678 0.2819 1.0551 0.3039 1.3833 1.7511 1.8657 1.2846 0.9220 0.7463 0.6192 2.2014 0.6325 2.5759 0.6082 2.7147 0.7152 0.7211 0.7527 0.7294 2.8663 2.7909 1.4262 2.0292 1.2077 0.9920 1.5252 0.8600 1.2387 2.6165 1.3752 1.8762 2.5510 4.0015 9.1787 3.9094 4.2059 3.9183 3.0241 4.7074 6.7563 9.6559 6.7712 11.2451 12.9500 6.2246 6.2546 6.3015 6.3768 6.3877 6.5259 6.5328 7.8282 7.9860 0.0116 0.7910 0.0996 0.8225 0.8685 0.8550 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