Gaussian 09 GINC-KIMIK2064 CBGUSER 000128586 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.13409999999993 0 1 AuxInfo=1/0/N:6,7,10,8,11,9,5,3,4,2,1/CRV:5.3,6.3,9.1,10.1/rA:20SO1OO1NCCCC3CC3HHHHHHHHH/rB:;;;;;s5s6;s1s6;s2s5s8;s5;s3s4s10;s6;s6;s7;s7;s8;s10;s10;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24478.inp" -scrdir="/scratch/" chk=000128586.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000128586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 2 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 (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 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 10 10 10 8 19 9 11 20 11 7 9 10 7 8 12 13 14 15 9 16 11 17 18 1.8149 1.3411 1.2229 1.3533 0.981 1.225 1.4439 1.3947 1.4468 1.5175 1.5289 1.0983 1.0944 1.094 1.0939 1.5147 1.0934 1.507 1.0948 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 7 7 9 7 7 7 8 8 12 5 5 5 6 6 14 1 1 1 6 6 9 2 2 5 5 5 5 11 11 17 3 3 4 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 19 20 9 10 10 8 12 13 12 13 13 6 14 15 14 15 15 6 9 16 9 16 16 5 8 8 11 17 18 17 18 18 4 10 10 97.0867 112.0055 112.9198 121.4584 125.2754 104.5528 108.6949 112.98 108.5745 114.8009 107.0682 103.2264 109.3596 110.6154 111.9019 111.8683 109.7011 112.5968 108.6543 110.038 103.3432 111.4034 110.5979 127.8188 124.8882 107.2583 112.9152 108.178 108.7939 107.3693 109.5464 110.005 123.2053 113.571 123.2237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 9 9 9 10 10 10 7 7 10 10 7 7 7 9 9 9 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 1 1 6 6 16 16 5 5 17 17 18 18 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 11 11 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 6 9 16 4 10 6 14 15 6 14 15 2 8 2 8 11 17 18 11 17 18 5 14 15 5 14 15 5 14 15 1 9 16 1 9 16 1 9 16 2 5 2 5 2 5 3 4 3 4 3 4 56.3178 -57.5318 -178.7546 0.0045 179.9338 19.3739 -99.8833 139.19 -167.045 73.6978 -47.2289 176.1096 -1.8127 2.8178 -175.1045 -82.4077 158.9109 39.4325 90.3463 -28.3352 -147.8135 -28.5413 88.9435 -147.4924 87.2613 -155.254 -31.6898 -154.0491 -36.5644 86.9998 -89.4716 27.5793 146.3509 154.642 -88.3071 30.4645 34.8813 151.9322 -89.2962 -74.6231 103.376 165.5836 -16.4173 46.2553 -135.7455 0.5592 -179.5115 119.7099 -60.3608 -120.8562 59.0731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 120 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3709 LenP2D= 12951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.01D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00303 0.00555 0.00855 0.00921 0.01192 0.02285 0.02346 0.03136 0.03920 0.04306 0.04922 0.05038 0.05284 0.05858 0.06307 0.06633 0.06981 0.07127 0.08062 0.08351 0.10448 0.10552 0.13567 0.14006 0.15392 0.16890 0.19936 0.20805 0.22940 0.23174 0.23696 0.25062 0.25217 0.26435 0.26750 0.28588 0.29349 0.31221 0.33270 0.33840 0.34241 0.34312 0.34377 0.34410 0.34505 0.34986 0.37783 0.39337 0.44106 0.49645 0.51552 0.87447 0.93827 RFO step: Lambda=-1.94447466D-07. 1 2 3 0.00208811 0.00000262 0.00000000 0.00000173 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.61742 2.62383 2.38039 2.65060 1.88232 2.35673 2.79171 2.64491 2.73930 2.93696 2.91695 2.09036 2.07922 2.09382 2.08847 2.90580 2.07711 2.89461 2.09608 2.08850 1.67165 1.90208 1.99140 2.16398 2.11609 1.81427 1.91370 1.96470 1.90758 1.96542 1.89650 1.78940 1.93111 1.93414 1.95414 1.96179 1.89248 1.97975 1.90571 1.81052 1.81837 2.00202 1.94948 2.18029 2.24579 1.85677 2.01283 1.86788 1.95788 1.87006 1.87027 1.87908 2.13888 1.96563 2.17852 1.28346 -0.73584 -2.81647 0.04299 -3.08043 0.28903 -1.79744 2.38590 -3.01514 1.18157 -0.91828 -3.13753 0.02990 0.16170 -2.95406 -1.18465 3.02023 0.96300 1.78324 -0.29505 -2.35229 -0.47934 1.59099 -2.55692 1.55847 -2.65438 -0.51910 -2.61138 -0.54105 1.59423 -1.56495 0.50540 2.64194 2.67615 -1.53668 0.59986 0.56661 2.63696 -1.50969 -1.33449 1.77997 2.82841 -0.34031 0.65770 -2.51102 -0.29152 2.86873 1.78558 -1.33736 -2.48498 0.67527 -0.00005 -0.00007 0.00011 0.00009 -0.00002 -0.00011 0.00002 -0.00007 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 -0.00005 -0.00001 -0.00014 -0.00001 -0.00010 0.00001 -0.00001 0.00004 -0.00004 -0.00004 0.00005 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00007 0.00005 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00027 0.00011 0.00019 -0.00003 0.00005 0.00009 0.00006 -0.00017 -0.00003 0.00000 0.00003 -0.00005 -0.00001 -0.00003 0.00001 0.00001 0.00006 -0.00001 0.00002 0.00004 0.00044 -0.00004 0.00000 0.00026 -0.00017 0.00006 0.00008 -0.00014 0.00000 -0.00016 0.00016 -0.00001 -0.00007 -0.00005 0.00007 0.00008 -0.00002 0.00021 0.00039 -0.00030 -0.00002 0.00001 -0.00027 -0.00001 -0.00008 0.00010 0.00005 -0.00012 0.00008 0.00003 0.00003 -0.00008 -0.00006 0.00006 0.00000 -0.00034 -0.00070 -0.00041 -0.00008 0.00001 0.00007 0.00003 0.00013 0.00067 0.00063 0.00073 0.00008 -0.00024 -0.00054 -0.00087 0.00066 0.00067 0.00080 0.00131 0.00133 0.00146 0.00012 0.00007 0.00015 0.00020 0.00014 0.00023 0.00037 0.00031 0.00040 -0.00084 -0.00027 -0.00061 -0.00096 -0.00040 -0.00074 -0.00107 -0.00050 -0.00084 0.00041 0.00074 -0.00003 0.00031 0.00012 0.00046 -0.00071 -0.00062 -0.00081 -0.00072 -0.00088 -0.00079 -0.00004 -0.00027 0.00006 0.00021 -0.00007 -0.00013 0.00002 -0.00009 -0.00005 -0.00001 -0.00001 -0.00005 -0.00002 -0.00011 -0.00003 -0.00051 -0.00006 -0.00041 0.00009 -0.00004 -0.00007 -0.00027 -0.00010 0.00014 0.00011 -0.00002 0.00004 -0.00008 0.00024 -0.00002 -0.00014 0.00015 -0.00011 -0.00010 0.00000 -0.00009 0.00014 -0.00019 -0.00006 0.00019 0.00010 -0.00007 0.00003 0.00005 -0.00020 0.00015 -0.00003 -0.00041 0.00021 0.00017 0.00006 0.00000 -0.00005 -0.00006 0.00011 0.00070 0.00074 0.00063 -0.00029 0.00012 -0.00090 -0.00093 -0.00097 0.00017 0.00014 0.00010 0.00058 0.00076 -0.00046 -0.00028 0.00153 0.00163 0.00177 0.00266 0.00276 0.00290 0.00069 0.00065 0.00076 0.00097 0.00093 0.00105 0.00078 0.00074 0.00085 -0.00016 -0.00028 -0.00021 -0.00031 -0.00042 -0.00036 -0.00028 -0.00040 -0.00033 -0.00031 -0.00049 -0.00010 -0.00028 -0.00010 -0.00028 -0.00205 -0.00163 -0.00248 -0.00206 -0.00236 -0.00194 -0.00031 -0.00016 0.00024 0.00018 -0.00001 -0.00004 0.00008 -0.00026 -0.00008 -0.00001 0.00002 -0.00010 -0.00002 -0.00013 -0.00002 -0.00050 0.00000 -0.00042 0.00011 -0.00001 0.00036 -0.00031 -0.00010 0.00040 -0.00006 0.00004 0.00012 -0.00022 0.00024 -0.00019 0.00003 0.00013 -0.00018 -0.00014 0.00007 -0.00002 0.00012 0.00002 0.00032 -0.00011 0.00008 -0.00006 -0.00024 0.00003 -0.00028 0.00026 0.00003 -0.00054 0.00029 0.00020 0.00009 -0.00008 -0.00011 -0.00001 0.00011 0.00036 0.00004 0.00022 -0.00037 0.00013 -0.00083 -0.00090 -0.00084 0.00085 0.00077 0.00083 0.00066 0.00052 -0.00101 -0.00115 0.00219 0.00230 0.00257 0.00398 0.00409 0.00436 0.00082 0.00072 0.00092 0.00117 0.00107 0.00127 0.00115 0.00105 0.00125 -0.00100 -0.00055 -0.00082 -0.00127 -0.00082 -0.00110 -0.00135 -0.00090 -0.00117 0.00010 0.00025 -0.00013 0.00003 0.00003 0.00018 -0.00277 -0.00226 -0.00329 -0.00278 -0.00324 -0.00273 3.61711 2.62367 2.38064 2.65078 1.88231 2.35669 2.79179 2.64465 2.73922 2.93695 2.91697 2.09026 2.07920 2.09369 2.08845 2.90530 2.07711 2.89420 2.09619 2.08849 1.67202 1.90177 1.99130 2.16439 2.11602 1.81431 1.91382 1.96447 1.90783 1.96523 1.89653 1.78953 1.93093 1.93400 1.95421 1.96178 1.89260 1.97976 1.90603 1.81041 1.81845 2.00197 1.94924 2.18032 2.24551 1.85702 2.01285 1.86735 1.95817 1.87026 1.87036 1.87900 2.13876 1.96562 2.17863 1.28382 -0.73580 -2.81624 0.04262 -3.08030 0.28821 -1.79834 2.38506 -3.01430 1.18234 -0.91744 -3.13686 0.03042 0.16069 -2.95521 -1.18246 3.02254 0.96557 1.78722 -0.29096 -2.34793 -0.47853 1.59170 -2.55600 1.55964 -2.65331 -0.51783 -2.61024 -0.54000 1.59548 -1.56595 0.50485 2.64111 2.67489 -1.53750 0.59876 0.56526 2.63606 -1.51086 -1.33439 1.78022 2.82828 -0.34028 0.65773 -2.51084 -0.29428 2.86648 1.78229 -1.34014 -2.48823 0.67254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000031 0.007572 0.002089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.389659e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 10 10 10 8 19 9 11 20 11 7 9 10 7 8 12 13 14 15 9 16 11 17 18 1.9143 1.3885 1.2596 1.4026 0.9961 1.2471 1.4773 1.3996 1.4496 1.5542 1.5436 1.1062 1.1003 1.108 1.1052 1.5377 1.0992 1.5318 1.1092 1.1052 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 8 11 7 7 9 7 7 7 8 8 12 5 5 5 6 6 14 1 1 1 6 6 9 2 2 5 5 5 5 11 11 17 3 3 4 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 19 20 9 10 10 8 12 13 12 13 13 6 14 15 14 15 15 6 9 16 9 16 16 5 8 8 11 17 18 17 18 18 4 10 10 95.7787 108.9811 114.0988 123.9872 121.2427 103.95 109.6468 112.5688 109.2965 112.6102 108.6614 102.5249 110.6444 110.8181 111.9637 112.4026 108.4311 113.4312 109.1889 103.7349 104.185 114.7075 111.6967 124.9213 128.6745 106.3849 115.3265 107.0217 112.1781 107.1465 107.1587 107.6635 122.5486 112.6223 124.8201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 19 19 19 20 20 9 9 9 10 10 10 7 7 10 10 7 7 7 9 9 9 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 1 1 6 6 16 16 5 5 17 17 18 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 8 8 8 11 11 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 6 9 16 4 10 6 14 15 6 14 15 2 8 2 8 11 17 18 11 17 18 5 14 15 5 14 15 5 14 15 1 9 16 1 9 16 1 9 16 2 5 2 5 2 5 3 4 3 4 3 73.5366 -42.1606 -161.3716 2.4633 -176.4956 16.5604 -102.9858 136.702 -172.7549 67.6988 -52.6134 -179.7669 1.7131 9.2648 -169.2552 -67.8757 173.0467 55.1758 102.1723 -16.9054 -134.7763 -27.4644 91.1568 -146.5006 89.2939 -152.0849 -29.7422 -149.6211 -30.9999 91.3428 -89.665 28.9571 151.3718 153.3323 -88.0455 34.3692 32.4643 151.0864 -86.4989 -76.4609 101.9847 162.0561 -19.4984 37.6834 -143.871 -16.7026 164.3663 102.306 -76.6251 -142.379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.13409999999993 AuxInfo=1/0/N:6,7,10,8,11,9,5,3,4,2,1/CRV:5.3,6.3,9.1,10.1/rA:20SO1OO1NCCCC3CC3HHHHHHHHH/rB:;;;;;s5s6;s1s6;s2s5s8;s5;s3s4s10;s6;s6;s7;s7;s8;s10;s10;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.295261 0.000000 4.058720 3.701533 0.000000 6.116896 4.656493 2.268866 0.000000 3.476499 2.352094 2.613137 3.615687 0.000000 2.786408 3.563660 4.246790 5.763111 2.321763 0.000000 3.423366 3.548630 3.126239 4.420139 1.443939 1.517536 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-18.8567 -358.2512 -346.2009 -163.9884 -13.1498 28.4862 24.8684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.13409999999993 AuxInfo=1/0/N:6,7,10,8,11,9,5,3,4,2,1/CRV:5.3,6.3,9.1,10.1/rA:20SO1OO1NCCCC3CC3HHHHHHHHH/rB:;;;;;s5s6;s1s6;s2s5s8;s5;s3s4s10;s6;s6;s7;s7;s8;s10;s10;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.482724 0.000000 4.059440 3.870705 0.000000 6.202793 4.896478 2.324862 0.000000 3.555558 2.358847 2.717893 3.681164 0.000000 2.897753 3.648783 4.317297 5.785023 2.365108 0.000000 3.536741 3.618103 3.194260 4.367671 1.477309 1.554174 0.000000 1.914256 2.524272 4.140443 5.805761 2.353215 1.543584 2.440244 0.000000 2.822023 1.259648 3.383998 4.664564 1.399624 2.431133 2.414518 1.537682 0.000000 4.721860 2.885759 2.442652 2.466415 1.449574 3.775370 2.584163 3.740092 2.482903 0.000000 4.995369 3.832797 1.402636 1.247129 2.519371 4.611217 3.275462 4.564668 3.472865 1.531763 0.000000 3.818759 3.996112 5.193149 6.378124 2.859139 1.106171 2.189776 2.175950 2.903761 4.183467 5.259093 0.000000 2.923537 4.580107 4.779242 6.436900 3.303884 1.100277 2.222308 2.213406 3.375894 4.668616 5.284049 1.792513 0.000000 3.458412 4.195204 2.678532 4.141793 2.136426 2.220647 1.108003 2.973413 3.041977 2.957540 3.102979 3.084005 2.452473 0.000000 4.614728 4.377702 3.870565 4.536845 2.136437 2.223978 1.105172 3.369227 3.252980 2.861569 3.639461 2.406366 2.806003 1.795379 0.000000 2.423153 2.807101 5.171477 6.766300 3.245245 2.238114 3.401406 1.099161 2.195974 4.583190 5.537302 2.444616 2.791145 4.030577 4.199580 0.000000 5.003714 2.406679 3.022662 2.877327 2.067108 4.386473 3.459059 4.012009 2.525717 1.109197 2.139723 4.712505 5.359378 3.918633 3.807084 4.682789 0.000000 5.628432 3.752829 3.271780 2.660846 2.128899 4.180358 2.892424 4.452225 3.305546 1.105187 2.136962 4.380268 5.072940 3.364736 2.730638 5.246172 1.787647 0.000000 1.388471 3.444797 2.767765 5.017434 3.061094 3.150035 3.131358 2.475370 2.755723 3.945724 3.870190 4.202147 3.282350 2.750161 4.219101 3.347107 4.341469 4.899343 0.000000 4.709723 4.748431 0.996081 2.400464 3.709394 5.212585 4.083895 5.044537 4.346274 3.302720 1.966830 6.126123 5.565977 3.415147 4.701391 6.073060 3.818305 4.032700 3.340802 0.000000 1.5310863 0.6068874 0.5818056 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3702 LenP2D= 12840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.48D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -911.551132038904 -911.386327181000 0.164804857904 -911.719921659993 -0.333594478993 -911.729182768158 -0.009261108166 -911.805452369958 -0.076269601800 -911.812943371517 -0.007491001558 -911.813765166182 -0.000821794665 -911.813875065347 -0.000109899165 -911.813881507662 -0.000006442316 -911.813841057480 0.000040450182 -911.813841084187 -0.000000026707 -911.813841234875 -0.000000150688 -911.813841284808 -0.000000049934 -911.813841302374 -0.000000017566 -911.813841303468 -0.000000001095 -911.813841303495 -0.000000000026 -911.813841303502 -0.000000000007 -911.813841303503 -0.000000000001 -911.813841304 18 9.093056366529e+02 -3.628711054267e+03 1.067798378650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04945005e-01 -1.94882976e+00 3.60616194e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.030496703 0.023906025 0.022292511 0.018323438 0.046861622 -0.020531700 -0.026417371 -0.000767167 0.019569742 0.039690564 0.003691352 -0.001569481 0.000374447 0.007264558 -0.013006605 -0.014792272 -0.010066727 -0.006724021 0.004348720 -0.009668367 0.004865749 0.000823897 -0.021113233 -0.014040841 -0.003025644 -0.029750847 0.005773984 -0.019769278 0.006281931 0.002909071 -0.003212187 -0.004483658 -0.014572586 -0.002031204 -0.002205686 -0.005062729 -0.002706928 0.000575337 0.004435414 0.003199941 -0.005476484 0.009407463 0.002934381 -0.007611537 -0.001025146 -0.004102370 0.007089706 0.003892453 0.003493361 0.003496071 -0.005922075 0.006556526 -0.003611532 -0.004278538 0.018433383 -0.008207251 0.006397814 0.008375296 0.003795888 0.007189521 0.046861622 0.013940118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -911.829983743335 -911.830024581567 -0.000040838232 -911.830022812964 0.000001768603 -911.830025437529 -0.000002624565 -911.829855552675 0.000169884854 -911.829855585464 -0.000000032790 -911.829855664046 -0.000000078581 -911.829855834965 -0.000000170919 -911.829855874207 -0.000000039242 -911.829855874376 -0.000000000170 -911.829855874556 -0.000000000179 -911.829855874586 -0.000000000030 -911.829855874572 0.000000000013 -911.829855875 13 9.084518737513e+02 -3.598651091392e+03 1.053313847659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O 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 -88.086461 -18.834506 -18.788374 -18.746036 -14.049903 -10.059671 -10.010516 -9.970027 -9.956919 -9.955730 -9.926144 -7.688232 -5.711527 -5.707197 -5.696455 -1.039129 -0.962227 -0.959267 -0.885945 -0.769203 -0.703439 -0.676830 -0.637874 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74105 1.22736 0.97736 1.00919 1.07734 0.87934 1.79445 1.80957 1.79171 0.21114 0.20986 0.21280 0.65559 0.83514 0.60408 0.54968 0.94815 0.46968 1.13253 0.85917 0.97579 0.85230 1.27666 1.05675 1.04294 0.43390 0.25397 0.34911 1.13237 0.85938 0.95392 0.88871 1.18805 1.25311 1.00195 0.41749 0.50318 0.22213 1.13256 0.85913 0.97975 0.85126 1.05352 1.02647 1.29118 0.20909 0.37206 0.44631 1.15920 0.83111 0.82365 0.66882 0.95047 0.98176 1.15003 0.08667 0.10492 0.37313 1.17429 0.81423 0.72546 0.61919 0.86255 0.85811 0.94337 0.07881 0.07494 0.26051 1.17433 0.81430 0.73418 0.63304 0.87314 0.82793 0.93127 0.08265 0.09766 0.19773 1.17439 0.81406 0.71057 0.78813 0.92179 0.87177 0.80051 0.24475 0.10943 0.17206 1.17458 0.81412 0.79031 0.22452 0.87220 0.83948 0.76288 0.06357 0.05846 0.14795 1.17422 0.81424 0.73373 0.65517 0.78799 0.98952 0.90128 0.03227 0.22221 0.13388 1.17473 0.81400 0.81692 0.22829 0.86822 0.70842 0.83483 0.07012 0.17880 0.09345 0.51195 0.25031 0.50975 0.23054 0.51200 0.24519 0.51483 0.24655 0.50951 0.16434 0.49508 0.21091 0.50625 0.23002 0.49033 0.38713 0.47031 0.14152 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O N C C C C C C H H H H H H H H H -0.003468 -0.233134 -0.420296 -0.221331 -0.129753 -0.411464 -0.366234 -0.607458 0.251939 -0.444513 0.212218 0.237743 0.259717 0.242814 0.238621 0.326154 0.294009 0.263726 0.122547 0.388163 0.00000 -7.39394213e-02 -1.72853673e+00 3.94526978e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1879 -4.3935 1.0028 4.5104 -81.6018 -75.8964 -67.9132 6.6919 5.9905 4.5431 -6.4646 -0.7593 7.2239 6.6919 5.9905 4.5431 6.7881 -23.1134 -19.5736 30.2497 -2.1349 -23.7135 45.9701 -3.2310 -7.8147 2.7776 -1978.2412 -494.5999 -485.3337 80.5388 140.5176 69.9906 -13.2389 119.3523 -8.2799 -370.5303 -359.7222 -173.9606 -10.1264 22.8163 28.0621 0 -911.8298559 4.001E-9 6.407E-5 -4.8063045,-0.5645238,5.3708283,4.9752735,4.4538215,3.377658 C01 [X(C6H9N1O3S1)] -0.0739394 -1.7285367 0.394527 @ 0.000086711 -0.000052856 -0.000027187 -0.000008857 0.000111784 -0.000029424 -0.000038162 0.000026247 0.000100341 -0.000102495 0.000016267 0.000009954 0.000055469 0.000098149 0.000037455 -0.000009448 0.000003574 -0.000051353 -0.000056108 -0.000029584 0.000052492 0.000088932 0.000134044 -0.000007893 -0.000067293 -0.000255798 0.000108781 0.000055414 -0.000016268 0.000082601 0.000085694 -0.000085888 -0.000170097 -0.000007112 -0.000000907 0.000029473 0.000009887 0.000011570 -0.000004317 -0.000011737 0.000013277 -0.000053059 -0.000015595 0.000024338 -0.000032184 0.000020285 -0.000001169 -0.000007184 -0.000017515 0.000016371 -0.000000597 -0.000012541 0.000018028 -0.000015115 -0.000060928 0.000002327 0.000004502 0.000005399 -0.000033508 -0.000027189 166.13409999999993 AuxInfo=1/0/N:6,7,10,8,11,9,5,3,4,2,1/CRV:5.3,6.3,9.1,10.1/rA:20SO1OO1NCCCC3CC3HHHHHHHHH/rB:;;;;;s5s6;s1s6;s2s5s8;s5;s3s4s10;s6;s6;s7;s7;s8;s10;s10;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000128586 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H9NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.13409999999993 0 1 AuxInfo=1/0/N:6,7,10,8,11,9,5,3,4,2,1/CRV:5.3,6.3,9.1,10.1/rA:20SO1OO1NCCCC3CC3HHHHHHHHH/rB:;;;;;s5s6;s1s6;s2s5s8;s5;s3s4s10;s6;s6;s7;s7;s8;s10;s10;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25090.inp" -scrdir="/scratch/" chk=000128586-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000128586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 2 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 (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| 0.000267 0.000072 0.028491 0.007172 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.593583e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 725.0555424404 136 312 136 46 46 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.13409999999993 AuxInfo=1/0/N:6,7,10,8,11,9,5,3,4,2,1/CRV:5.3,6.3,9.1,10.1/rA:20SO1OO1NCCCC3CC3HHHHHHHHH/rB:;;;;;s5s6;s1s6;s2s5s8;s5;s3s4s10;s6;s6;s7;s7;s8;s10;s10;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.482723 0.000000 4.059440 3.870704 0.000000 6.202793 4.896478 2.324862 0.000000 3.555558 2.358847 2.717893 3.681164 0.000000 2.897753 3.648783 4.317297 5.785024 2.365108 0.000000 3.536741 3.618102 3.194260 4.367671 1.477309 1.554174 0.000000 1.914256 2.524271 4.140443 5.805760 2.353215 1.543584 2.440243 0.000000 2.822023 1.259648 3.383998 4.664564 1.399624 2.431132 2.414518 1.537681 0.000000 4.721860 2.885759 2.442652 2.466415 1.449574 3.775370 2.584163 3.740091 2.482903 0.000000 4.995369 3.832797 1.402636 1.247129 2.519371 4.611217 3.275462 4.564668 3.472865 1.531763 0.000000 3.818759 3.996112 5.193150 6.378124 2.859140 1.106172 2.189777 2.175950 2.903761 4.183468 5.259094 0.000000 2.923536 4.580107 4.779242 6.436900 3.303884 1.100277 2.222308 2.213406 3.375894 4.668616 5.284050 1.792513 0.000000 3.458413 4.195204 2.678532 4.141793 2.136426 2.220648 1.108003 2.973413 3.041977 2.957540 3.102979 3.084006 2.452473 0.000000 4.614728 4.377701 3.870565 4.536844 2.136436 2.223979 1.105172 3.369227 3.252979 2.861569 3.639461 2.406366 2.806004 1.795379 0.000000 2.423152 2.807100 5.171477 6.766300 3.245245 2.238114 3.401406 1.099161 2.195973 4.583190 5.537302 2.444617 2.791145 4.030577 4.199580 0.000000 5.003714 2.406680 3.022662 2.877327 2.067108 4.386473 3.459059 4.012009 2.525718 1.109197 2.139723 4.712505 5.359378 3.918632 3.807083 4.682789 0.000000 5.628433 3.752830 3.271780 2.660846 2.128899 4.180358 2.892425 4.452224 3.305546 1.105188 2.136962 4.380268 5.072941 3.364735 2.730637 5.246172 1.787647 0.000000 1.388472 3.444797 2.767764 5.017433 3.061094 3.150036 3.131358 2.475370 2.755723 3.945724 3.870190 4.202148 3.282350 2.750161 4.219101 3.347107 4.341469 4.899343 0.000000 4.709724 4.748431 0.996081 2.400464 3.709394 5.212586 4.083895 5.044537 4.346275 3.302720 1.966829 6.126124 5.565977 3.415147 4.701391 6.073060 3.818305 4.032700 3.340803 0.000000 C6H9NO3S 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 0 166.13409999999993 AuxInfo=1/0/N:6,7,10,8,11,9,5,3,4,2,1/CRV:5.3,6.3,9.1,10.1/rA:20SO1OO1NCCCC3CC3HHHHHHHHH/rB:;;;;;s5s6;s1s6;s2s5s8;s5;s3s4s10;s6;s6;s7;s7;s8;s10;s10;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;; 1.5310866 0.6068874 0.5818056 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= 3916 NPrTT= 19563 LenC2= 3702 LenP2D= 12840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.48D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -911.571580007110 -911.345541614722 0.226038392388 -911.724239724468 -0.378698109746 -911.741758074457 -0.017518349989 -911.824972967800 -0.083214893343 -911.829245700319 -0.004272732519 -911.829637883760 -0.000392183441 -911.829811231822 -0.000173348062 -911.829817437484 -0.000006205661 -911.829826612746 -0.000009175262 -911.829826553009 0.000000059737 -911.829826851997 -0.000000298988 -911.829826897264 -0.000000045267 -911.829826908974 -0.000000011709 -911.829826911833 -0.000000002859 -911.829826911845 -0.000000000013 -911.829826911866 -0.000000000021 -911.829826911887 -0.000000000021 -911.829826912 18 9.084520862711e+02 -3.598651792026e+03 1.053314336402e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690239. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.57D-15 1.59D-09 XBig12= 1.43D+02 5.18D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.57D-15 1.59D-09 XBig12= 8.00D+01 3.67D+00. 60 vectors produced by pass 2 Test12= 6.57D-15 1.59D-09 XBig12= 2.81D-01 7.44D-02. 60 vectors produced by pass 3 Test12= 6.57D-15 1.59D-09 XBig12= 1.89D-04 1.68D-03. 41 vectors produced by pass 4 Test12= 6.57D-15 1.59D-09 XBig12= 2.66D-08 2.09D-05. 6 vectors produced by pass 5 Test12= 6.57D-15 1.59D-09 XBig12= 3.57D-12 2.46D-07. 3 vectors produced by pass 6 Test12= 6.57D-15 1.59D-09 XBig12= 6.37D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 290 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.969 5.745 88.806 2.869 -0.901 79.678 189.195 17.445 153.899 13.246 -3.152 153.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT597S Sun Jul 2 13:18:16 2017 -88.08644 -18.83451 -18.78837 -18.74602 -14.04989 -10.05967 -10.01050 -9.97003 -9.95691 -9.95573 -9.92614 -7.68822 -5.71151 -5.70718 -5.69644 -1.03913 -0.96222 -0.95927 -0.88594 -0.76920 -0.70344 -0.67683 -0.63787 -0.59210 -0.55911 -0.52712 -0.47391 -0.46258 -0.43989 -0.43534 -0.43266 -0.41352 -0.38834 -0.38035 -0.36762 -0.36072 -0.35568 -0.34876 -0.34380 -0.32358 -0.29706 -0.29059 -0.26183 -0.22168 -0.22019 -0.20480 -0.07205 -0.05442 -0.00439 0.02220 0.03370 0.06308 0.07347 0.08123 0.10948 0.11085 0.11962 0.13272 0.14042 0.15180 0.15664 0.17053 0.18296 0.19673 0.20589 0.22043 0.24134 0.25637 0.27365 0.27894 0.29967 0.30681 0.32320 0.32725 0.33705 0.35850 0.37383 0.39162 0.39812 0.41300 0.42666 0.44755 0.46115 0.47114 0.48896 0.49637 0.51716 0.54251 0.57021 0.58409 0.58822 0.61115 0.66196 0.66763 0.68103 0.71444 0.76389 0.77451 0.80616 0.81460 0.83580 0.86251 0.87713 0.90273 0.91893 0.94846 0.98003 1.01254 1.02886 1.03882 1.04958 1.09615 1.13078 1.16935 1.19200 1.26543 1.31248 1.44916 1.55489 1.64428 1.69937 5.11715 5.15029 5.15510 7.34561 22.33482 22.40544 22.51141 22.55790 22.58291 22.63799 31.47158 41.42222 41.50506 41.55232 191.57025 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 S O O O N C C C C C C H H H H H H H H H -0.003415 -0.233241 -0.420288 -0.221332 -0.129797 -0.411559 -0.366195 -0.607548 0.252237 -0.444603 0.212147 0.237759 0.259746 0.242821 0.238630 0.326167 0.294019 0.263751 0.122533 0.388169 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O O N C C C C C C 0.119117 -0.233241 -0.032120 -0.221332 -0.129797 0.085946 0.115256 -0.281381 0.252237 0.113167 0.212147 0.00000 -2.07363206e-02 -4.64466179e-01 -1.71245370e+00 1.10968642e+02 5.74492959e+00 8.88057160e+01 2.86940070e+00 -9.01283530e-01 7.96779837e+01 -12.7837 -0.0021 -0.0019 0.0018 6.0874 11.7298 37.7929 45.6603 71.0860 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.6396 45.6119 71.0523 102.8112 172.1517 191.2153 225.0017 271.7061 307.0845 328.4889 364.0820 480.2909 488.9953 544.3930 603.6751 643.0757 647.7020 667.3198 715.1348 761.0695 802.7836 876.5390 898.2609 923.0078 945.8363 1035.1397 1053.5914 1071.7925 1078.7781 1171.7382 1180.6116 1190.7707 1231.4266 1243.1094 1280.7673 1295.2386 1300.5211 1318.3062 1342.0988 1397.0488 1426.6244 1457.5083 1495.0582 1646.9296 1668.3295 2412.5551 2980.6482 2986.8006 3009.6092 3044.7107 3054.7524 3106.1058 3109.5308 3514.5516 7.7437 10.2097 5.8928 4.6397 3.3307 2.3353 1.3809 3.1818 3.4213 4.1576 4.5780 5.4792 2.1405 3.9976 4.6387 2.8215 1.8669 3.4972 4.4664 2.5275 4.8556 1.5176 1.9972 1.9766 2.3989 1.9726 2.0946 2.4426 2.5817 1.2180 1.3627 1.9555 1.3389 1.2264 2.1304 1.5341 2.5728 1.5142 1.3326 2.3779 1.0789 1.0897 1.0970 10.7979 9.0163 1.0385 1.0608 1.0611 1.0682 1.1010 1.0988 1.0984 1.0888 1.0641 0.0065 0.0125 0.0175 0.0289 0.0582 0.0503 0.0412 0.1384 0.1901 0.2643 0.3575 0.7447 0.3016 0.6980 0.9960 0.6875 0.4614 0.9176 1.3458 0.8626 1.8437 0.6870 0.9495 0.9921 1.2644 1.2453 1.3699 1.6532 1.7702 0.9853 1.1191 1.6337 1.1962 1.1166 2.0590 1.5164 2.5638 1.5505 1.4143 2.7344 1.2937 1.3639 1.4447 17.2560 14.7857 3.5614 5.5525 5.5771 5.7009 6.0136 6.0414 6.2439 6.2030 7.7439 0.6250 4.0405 2.0649 0.4928 2.6128 6.0542 16.1641 10.3876 1.3766 4.8926 3.0364 15.0915 24.9952 27.2799 36.3841 63.2061 62.5062 16.5884 5.5542 16.4313 17.5438 7.1619 9.8750 7.2840 15.2144 12.5649 17.2323 115.2189 55.6944 3.3333 0.7460 37.3812 4.9646 0.4201 80.5948 11.7945 55.4123 12.8905 7.7038 45.7645 29.2878 11.7207 6.7562 271.9039 303.2735 5.4669 33.0802 48.2772 17.7932 34.0577 4.3739 9.6578 5.7985 31.1328 16 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.28 -0.09 0.08 0.08 0.05 0.01 -0.27 0.00 -0.13 -0.15 -0.21 -0.04 -0.02 0.14 0.03 -0.08 0.06 -0.06 -0.08 0.15 0.01 0.03 -0.04 -0.03 0.03 0.06 0.00 0.00 0.08 0.09 -0.14 -0.06 -0.03 -0.13 0.04 -0.14 -0.09 0.07 -0.06 -0.06 0.17 0.04 -0.14 0.18 0.01 -0.01 -0.18 -0.07 0.07 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