Gaussian 09 GINC-KIMIK2124 CBGUSER 000068106 EM64L-G09RevD.01 1-Jun-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 230.17629999999986 0 1 AuxInfo=1/0/N:16,14,15,10,13,9,8,7,12,11,6,2,3,4,5,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25SOOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s7;s1;s7s9;s2s8;s6s7;s9s11;s8;s12;s14s15;s10;s13;s14;s15;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3106.inp" -scrdir="/scratch/" chk=000068106.chk nprocshared=8 mem=31GB #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 000068106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 16 16 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 9 9 10 11 12 13 14 14 15 15 16 3 4 5 9 11 24 25 12 22 23 8 10 12 11 14 10 13 17 13 15 18 16 19 16 20 21 1.6348 1.4556 1.4545 1.7463 1.3657 0.9695 0.9862 1.4169 1.0082 1.0122 1.4152 1.4045 1.4044 1.4045 1.4043 1.3952 1.3918 1.085 1.3952 1.3951 1.0869 1.3952 1.0862 1.3918 1.0872 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 11 1 12 12 22 8 8 10 7 7 11 1 1 10 7 7 9 2 2 8 6 6 7 9 9 11 8 8 16 12 12 16 14 14 15 1 1 1 1 1 1 2 3 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 4 5 9 5 9 9 24 25 22 23 23 10 12 12 11 14 14 10 13 13 9 17 17 8 13 13 7 15 15 11 18 18 16 19 19 16 20 20 15 21 21 106.9632 108.0914 105.2165 120.6651 107.98 106.9366 110.4162 115.3829 122.4885 119.003 118.5034 119.2674 119.2708 121.4618 119.2827 119.2813 121.4359 120.0061 119.9528 120.0411 120.6906 121.3371 117.9696 121.3636 117.9575 120.679 121.6021 117.7131 120.6847 120.0393 120.9396 119.0195 120.682 122.5197 116.7913 120.0452 120.8379 119.1169 120.036 119.9784 119.9851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 9 3 3 4 4 5 5 24 24 22 22 23 23 10 10 12 12 8 8 12 12 8 8 10 10 7 7 14 14 7 7 11 11 1 1 13 13 1 1 10 10 2 2 8 8 6 6 7 7 8 8 19 19 12 12 20 20 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 3 3 3 9 9 9 9 9 9 11 11 12 12 12 12 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 25 25 25 10 13 10 13 10 13 8 13 7 15 7 15 11 14 11 14 9 17 9 17 6 15 6 15 2 13 2 13 16 19 16 19 7 17 7 17 11 18 11 18 9 18 9 18 16 20 16 20 15 21 15 21 14 21 14 21 -52.8497 175.8048 61.8222 -89.9997 89.9743 23.9639 -156.0621 155.2138 -24.8122 -27.9074 152.0454 -0.7081 179.3646 -179.876 0.1967 -0.0088 -179.9906 179.9862 0.0044 -0.0142 179.3716 179.9909 -0.6232 -179.916 0.0092 0.0789 -179.996 179.9657 0.0142 -0.0529 179.9955 -0.0241 178.9797 179.9946 -1.0017 -179.9939 0.6001 0.0321 -179.3739 179.9994 -0.4716 -0.0267 179.5024 -179.9496 0.5123 0.0035 -179.5346 179.9247 -0.002 -0.0033 -179.93 0.0302 179.778 -179.0287 0.7191 -0.0164 -179.7641 179.9116 0.1638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6338 LenP2D= 21179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.36D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00245 0.00570 0.01459 0.01472 0.01773 0.01959 0.01983 0.02005 0.02029 0.02072 0.02091 0.02098 0.02138 0.02162 0.02170 0.02173 0.02179 0.02274 0.02304 0.10827 0.11653 0.13381 0.14461 0.15907 0.15984 0.16001 0.16003 0.16018 0.16051 0.16133 0.16951 0.18080 0.19641 0.22133 0.22543 0.23584 0.23764 0.24184 0.24657 0.24965 0.25095 0.25665 0.28159 0.28639 0.35144 0.35218 0.35252 0.35329 0.35637 0.38801 0.41557 0.42466 0.42978 0.43628 0.44868 0.45577 0.45610 0.45671 0.46299 0.46484 0.46569 0.46687 0.50034 0.50447 0.51822 0.54451 0.56112 0.91968 RFO step: Lambda=-5.97559924D-07. 1 2 3 0.00171072 0.00000357 0.00000000 0.00000345 0.00000128 0.00000128 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 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 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 3.51416 3.06055 3.05854 3.52121 2.64020 1.86816 1.89284 2.62199 1.91768 1.92038 2.74260 2.69951 2.74868 2.73729 2.70108 2.62379 2.66824 2.06749 2.63947 2.66945 2.06436 2.64607 2.07316 2.67716 2.07128 2.06965 1.89678 1.87604 1.68678 2.10305 1.90880 1.94522 1.95338 1.86815 2.13760 2.09395 2.05160 2.08651 2.07667 2.11999 2.06484 2.09238 2.12595 2.04409 2.05956 2.17947 2.06551 2.14890 2.06868 2.13294 2.02319 2.12705 2.10786 2.09544 2.07989 2.04287 2.13473 2.10540 2.09113 2.12562 2.06642 2.10960 2.08513 2.08846 2.11669 2.09039 2.07610 1.36436 -0.93817 -2.94546 -1.71187 1.44127 0.25163 -2.87841 2.62059 -0.50946 -0.03591 3.10820 -0.01233 3.12943 3.13907 -0.00235 0.01813 -3.13018 -3.12885 0.00602 -0.01256 -3.13924 3.13456 0.00788 3.13666 -0.00510 -0.01043 3.13100 3.12941 -0.01485 -0.00532 3.13360 -0.00266 3.13297 3.13197 -0.01558 -3.12597 0.00141 0.00319 3.13057 3.12948 0.00855 0.00042 -3.12051 -3.13849 -0.01720 0.00561 3.12690 -3.14091 0.00083 0.00085 -3.14060 -0.00171 3.13975 -3.13755 0.00392 0.00264 -3.13882 -3.13909 0.00263 0.00033 -0.00004 -0.00001 0.00007 -0.00009 -0.00004 0.00003 0.00008 -0.00002 -0.00001 -0.00005 0.00003 -0.00014 -0.00004 0.00000 -0.00006 -0.00006 -0.00002 0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 0.00005 0.00013 -0.00022 -0.00010 0.00008 0.00005 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00005 0.00004 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00003 0.00002 -0.00005 0.00004 -0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00005 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00158 0.00007 -0.00039 0.00042 0.00024 0.00004 -0.00006 0.00017 -0.00003 -0.00002 -0.00010 0.00007 -0.00024 -0.00021 0.00004 -0.00010 -0.00001 -0.00005 0.00000 -0.00007 -0.00003 -0.00003 -0.00006 0.00000 -0.00004 -0.00003 0.00095 -0.00004 -0.00103 -0.00004 -0.00003 0.00003 -0.00033 0.00015 -0.00004 -0.00008 0.00012 -0.00005 0.00004 0.00001 0.00013 -0.00007 -0.00006 0.00024 -0.00034 0.00010 -0.00009 -0.00002 0.00011 -0.00015 0.00019 -0.00004 0.00005 -0.00012 0.00008 -0.00006 -0.00009 0.00016 0.00003 -0.00007 0.00003 -0.00005 0.00013 -0.00008 -0.00004 -0.00001 0.00005 -0.00502 -0.00563 -0.00523 -0.00024 -0.00032 0.00035 0.00027 0.00028 0.00020 0.00114 0.00121 -0.00030 -0.00073 0.00005 -0.00038 -0.00015 0.00004 -0.00014 0.00004 0.00034 -0.00027 0.00034 -0.00027 -0.00029 0.00014 -0.00029 0.00014 -0.00006 -0.00014 -0.00025 -0.00032 -0.00009 -0.00013 0.00010 0.00006 -0.00036 0.00023 -0.00028 0.00031 0.00008 -0.00031 0.00000 -0.00039 0.00014 0.00052 0.00021 0.00059 0.00015 0.00009 -0.00027 -0.00034 -0.00004 -0.00002 0.00000 0.00002 0.00023 0.00021 0.00029 0.00027 0.00032 -0.00014 -0.00003 0.00023 -0.00017 -0.00004 0.00012 0.00002 -0.00001 -0.00001 0.00001 0.00008 -0.00008 0.00006 0.00000 -0.00006 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00002 0.00000 0.00000 -0.00016 0.00059 -0.00067 -0.00063 0.00046 0.00039 0.00001 0.00027 0.00003 -0.00007 0.00004 -0.00007 0.00002 0.00005 0.00004 -0.00005 0.00001 -0.00012 0.00000 0.00013 -0.00003 -0.00008 0.00010 0.00003 -0.00003 0.00000 0.00004 -0.00007 0.00003 -0.00008 0.00000 0.00007 0.00004 0.00006 -0.00010 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00103 -0.00054 -0.00086 0.00170 0.00151 0.00137 0.00117 0.00126 0.00106 -0.00219 -0.00260 -0.00020 0.00001 -0.00037 -0.00017 0.00037 0.00023 0.00037 0.00023 -0.00045 0.00025 -0.00045 0.00025 0.00007 -0.00013 0.00007 -0.00013 -0.00053 -0.00010 -0.00039 0.00004 -0.00027 -0.00035 -0.00041 -0.00049 0.00006 -0.00061 0.00026 -0.00041 0.00022 0.00051 0.00001 0.00030 0.00032 0.00003 -0.00009 -0.00038 -0.00013 -0.00014 0.00007 0.00006 0.00020 0.00007 0.00028 0.00015 -0.00011 0.00003 -0.00009 0.00004 0.00190 -0.00007 -0.00043 0.00066 0.00007 -0.00001 0.00006 0.00019 -0.00004 -0.00003 -0.00010 0.00015 -0.00032 -0.00015 0.00004 -0.00017 -0.00006 -0.00005 -0.00001 -0.00005 -0.00003 -0.00003 -0.00001 -0.00001 -0.00003 -0.00003 0.00079 0.00055 -0.00170 -0.00067 0.00043 0.00041 -0.00032 0.00041 -0.00001 -0.00015 0.00016 -0.00012 0.00007 0.00005 0.00017 -0.00012 -0.00005 0.00011 -0.00034 0.00023 -0.00011 -0.00009 0.00020 -0.00012 0.00015 -0.00004 0.00008 -0.00019 0.00011 -0.00014 -0.00009 0.00023 0.00007 0.00000 -0.00007 -0.00007 0.00012 -0.00005 -0.00006 -0.00002 0.00008 -0.00605 -0.00617 -0.00609 0.00147 0.00120 0.00171 0.00144 0.00154 0.00127 -0.00104 -0.00139 -0.00049 -0.00072 -0.00032 -0.00055 0.00022 0.00027 0.00023 0.00027 -0.00010 -0.00002 -0.00011 -0.00002 -0.00022 0.00001 -0.00022 0.00001 -0.00060 -0.00024 -0.00064 -0.00028 -0.00036 -0.00048 -0.00031 -0.00043 -0.00030 -0.00039 -0.00001 -0.00010 0.00030 0.00020 0.00001 -0.00009 0.00046 0.00055 0.00012 0.00021 0.00002 -0.00006 -0.00020 -0.00028 0.00016 0.00005 0.00028 0.00017 0.00012 0.00023 0.00020 0.00031 3.51605 3.06048 3.05811 3.52187 2.64027 1.86815 1.89289 2.62219 1.91765 1.92035 2.74250 2.69966 2.74837 2.73715 2.70112 2.62362 2.66818 2.06743 2.63947 2.66939 2.06433 2.64604 2.07315 2.67715 2.07125 2.06962 1.89757 1.87659 1.68507 2.10237 1.90922 1.94563 1.95305 1.86856 2.13759 2.09379 2.05176 2.08639 2.07674 2.12005 2.06501 2.09226 2.12589 2.04420 2.05922 2.17970 2.06540 2.14881 2.06888 2.13282 2.02334 2.12701 2.10794 2.09525 2.08000 2.04273 2.13464 2.10563 2.09120 2.12563 2.06635 2.10953 2.08525 2.08841 2.11663 2.09037 2.07618 1.35830 -0.94435 -2.95155 -1.71041 1.44247 0.25335 -2.87696 2.62212 -0.50819 -0.03696 3.10681 -0.01282 3.12871 3.13875 -0.00291 0.01836 -3.12991 -3.12862 0.00629 -0.01266 -3.13926 3.13445 0.00786 3.13644 -0.00509 -0.01064 3.13101 3.12882 -0.01508 -0.00596 3.13332 -0.00302 3.13249 3.13166 -0.01601 -3.12627 0.00102 0.00317 3.13047 3.12978 0.00875 0.00043 -3.12060 -3.13804 -0.01665 0.00572 3.12711 -3.14089 0.00077 0.00064 -3.14088 -0.00155 3.13980 -3.13726 0.00409 0.00277 -3.13859 -3.13889 0.00294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000331 0.000048 0.009801 0.001712 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.559868e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 9 9 10 11 12 13 14 14 15 15 16 3 4 5 9 11 24 25 12 22 23 8 10 12 11 14 10 13 17 13 15 18 16 19 16 20 21 1.8596 1.6196 1.6185 1.8633 1.3971 0.9886 1.0016 1.3875 1.0148 1.0162 1.4513 1.4285 1.4545 1.4485 1.4293 1.3885 1.412 1.0941 1.3967 1.4126 1.0924 1.4002 1.0971 1.4167 1.0961 1.0952 -DE/DX = 0.0003|-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 = 0.0001|-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|-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 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 3 3 3 4 4 5 11 1 12 12 22 8 8 10 7 7 11 1 1 10 7 7 9 2 2 8 6 6 7 9 9 11 8 8 16 12 12 16 14 14 15 1 1 1 1 1 1 2 3 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 4 5 9 5 9 9 24 25 22 23 23 10 12 12 11 14 14 10 13 13 9 17 17 8 13 13 7 15 15 11 18 18 16 19 19 16 20 20 15 21 21 108.6776 107.489 96.6451 120.4956 109.3661 111.4527 111.9204 107.0371 122.4754 119.9743 117.548 119.5481 118.9846 121.4666 118.3064 119.8847 121.8077 117.1176 118.0041 124.8746 118.3449 123.1231 118.5266 122.2085 115.9204 121.871 120.7714 120.0598 119.1688 117.0476 122.3111 120.6305 119.8127 121.7893 118.3971 120.8711 119.4692 119.6597 121.2772 119.7707 118.9521 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 9 3 3 4 4 5 5 24 24 22 22 23 23 10 10 12 12 8 8 12 12 8 8 10 10 7 7 14 14 7 7 11 11 1 1 13 13 1 1 10 10 2 2 8 8 6 6 7 7 8 8 19 19 12 12 20 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 3 3 3 9 9 9 9 9 9 11 11 12 12 12 12 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 25 25 25 10 13 10 13 10 13 8 13 7 15 7 15 11 14 11 14 9 17 9 17 6 15 6 15 2 13 2 13 16 19 16 19 7 17 7 17 11 18 11 18 9 18 9 18 16 20 16 20 15 21 15 21 14 21 14 78.1719 -53.7533 -168.7623 -98.0831 82.5788 14.4176 -164.9205 150.1485 -29.1896 -2.0577 178.0865 -0.7065 179.3032 179.8555 -0.1348 1.0388 -179.3462 -179.2699 0.345 -0.7195 -179.8652 179.5972 0.4515 179.7175 -0.292 -0.5974 179.393 179.3022 -0.8506 -0.305 179.5422 -0.1524 179.5062 179.4488 -0.8927 -179.1052 0.0805 0.1825 179.3682 179.3058 0.49 0.0239 -178.7919 -179.8225 -0.9855 0.3212 179.1581 -179.961 0.0473 0.0486 -179.9432 -0.0981 179.8945 -179.7682 0.2244 0.1515 -179.8411 -179.8567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.17629999999986 AuxInfo=1/0/N:16,14,15,10,13,9,8,7,12,11,6,2,3,4,5,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25SOOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s7;s1;s7s9;s2s8;s6s7;s9s11;s8;s12;s14s15;s10;s13;s14;s15;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.085154 0.000000 1.634829 5.689613 0.000000 1.455565 6.173355 2.485933 0.000000 1.454494 5.065984 2.503003 2.528589 0.000000 5.374306 6.128461 5.908245 5.018746 6.605214 0.000000 4.038626 3.693874 4.720820 4.334480 4.978152 2.462806 0.000000 4.554912 2.415521 5.227683 5.192501 5.169123 3.744124 1.415154 0.000000 1.746286 3.644087 2.687156 2.595658 2.577775 4.275076 2.432966 2.808626 0.000000 2.726348 4.153890 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5.581186 0.000000 1.619571 6.452014 2.830224 0.000000 1.618507 5.322598 2.808334 2.811235 0.000000 5.462374 6.232127 6.088587 5.065144 6.847555 0.000000 4.123635 3.788580 4.783425 4.480982 5.248785 2.471010 0.000000 4.667066 2.491489 5.229004 5.416812 5.472018 3.779354 1.451321 0.000000 1.863345 3.652514 2.780677 2.845435 2.880557 4.296742 2.419058 2.803786 0.000000 2.785392 4.238576 3.596226 3.066766 4.069698 2.910239 1.428519 2.488343 1.388451 0.000000 4.109155 1.397134 4.637142 5.226799 4.572639 4.960242 2.489629 1.448514 2.395451 2.842945 0.000000 5.296393 4.993452 5.910412 5.309093 6.537045 1.387499 1.454540 2.503576 3.764285 2.515079 3.817473 0.000000 2.817163 2.368318 3.447753 4.117204 3.204363 5.192195 2.875724 2.487096 1.411972 2.482614 1.396749 4.330058 0.000000 6.096342 2.946742 6.585820 6.796365 6.860683 4.255852 2.493306 1.429348 4.233090 3.792825 2.514708 2.868535 3.795259 0.000000 6.562674 5.191949 7.111071 6.692785 7.703486 2.425728 2.472652 2.846532 4.891151 3.788985 4.294720 1.412610 5.154076 2.455094 0.000000 6.890879 4.345930 7.391846 7.321553 7.834795 3.725025 2.848961 2.448221 5.070958 4.277232 3.785292 2.460933 4.935316 1.400238 1.416694 0.000000 2.846995 5.328875 3.671282 2.533127 4.305878 2.643136 2.223894 3.502340 2.139084 1.094066 3.934821 2.804467 3.446993 4.710043 4.205632 4.971496 0.000000 2.960186 2.583590 3.472256 4.471084 2.818883 6.259862 3.967947 3.478156 2.199082 3.469247 2.167737 5.422274 1.092410 4.680206 6.220456 5.908975 4.335918 0.000000 6.746446 2.660203 7.174803 7.610052 7.329047 5.351770 3.500687 2.213306 4.905132 4.696703 2.786830 3.964798 4.178264 1.097067 3.434624 2.150663 5.679566 4.883356 0.000000 7.466199 6.262669 7.999802 7.434236 8.668067 2.658299 3.468045 3.942481 5.875673 4.681705 5.390747 2.172618 6.227342 3.440055 1.096076 2.178350 4.922558 7.300903 4.322814 0.000000 7.972436 5.006804 8.438223 8.414678 8.876653 4.593840 3.944088 3.441958 6.140773 5.372407 4.674624 3.442431 5.911039 2.164042 2.169951 1.095213 6.050339 6.834814 2.465833 2.489261 0.000000 4.822563 6.464436 5.487144 4.219045 6.265885 1.014793 2.705367 4.141833 3.956811 2.606467 5.110846 2.113528 5.064556 4.886300 3.360107 4.567274 1.987036 6.074333 5.976547 3.672111 5.504903 0.000000 6.446124 7.076899 7.034278 5.945803 7.841709 1.016219 3.391676 4.590691 5.312693 3.926432 5.859933 2.089680 6.180437 4.833932 2.625210 4.035651 3.606587 7.255611 5.906217 2.417954 4.726336 1.736778 0.000000 6.030221 0.988587 6.425540 7.205802 6.259394 6.314933 3.991713 2.557213 4.381289 4.728990 1.990109 4.985756 3.220417 2.489601 4.909570 3.854770 5.818543 3.558452 1.893122 5.925416 4.345343 6.694054 7.066901 0.000000 2.356468 6.405270 1.001646 3.131614 2.918698 6.960887 5.753656 6.203092 3.664775 4.513918 5.538819 6.863300 4.283370 7.568614 8.090832 8.389119 4.484048 4.132435 8.132902 8.964790 9.437531 6.289731 7.889569 7.288144 0.000000 0.7985041 0.3129732 0.2391524 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= 183 183 183 183 183 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6284 LenP2D= 20821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.68D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1138.36557363345 -1138.55829233107 -0.192718697616 -1138.72927410926 -0.170981778195 -1137.55809045251 1.171183656746 -1138.82995129697 -1.271860844457 -1138.88156617329 -0.051614876314 -1138.94316476181 -0.061598588520 -1138.94601783897 -0.002853077161 -1138.94628477814 -0.000266939176 -1138.94628836936 -0.000003591222 -1138.94629751295 -0.000009143582 -1138.94612725769 0.000170255259 -1138.94612716604 0.000000091643 -1138.94612744823 -0.000000282190 -1138.94612758213 -0.000000133899 -1138.94612759699 -0.000000014856 -1138.94612759764 -0.000000000655 -1138.94612759780 -0.000000000152 -1138.94612759780 0.000000000000 -1138.94612759779 0.000000000007 -1138.94612760 20 1.136581119103e+03 -5.135127335560e+03 1.630830024768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626636. IVT= 124992 IEndB= 124992 NGot= 4160749568 MDV= 4009392441 LenX= 4009392441 LenY= 4009357404 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.21981458e+00 -1.05316328e+00 -7.21977605e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.073262828 0.021090159 -0.030056944 -0.012825886 0.019762285 -0.004135971 -0.026962362 0.005537553 -0.083474868 -0.010288798 -0.157778285 0.066115663 -0.089871847 0.121899270 0.056034933 0.004257575 0.021438381 -0.000968009 -0.018388591 0.000858913 0.001386113 0.015127632 0.000903541 -0.000375126 0.054423047 -0.002659723 -0.007638187 -0.018176133 -0.006241446 -0.002711600 -0.027831858 -0.007387434 0.003144085 0.012200290 -0.052892052 0.000408853 0.000305753 0.024039354 -0.003928871 0.019558930 0.008021373 -0.000156126 0.007688148 -0.008507497 -0.000256356 0.000748347 0.013720337 0.000613764 -0.002530876 -0.006227967 0.002363178 -0.003477314 0.003613206 0.001872467 -0.000156720 0.007498416 -0.001485811 0.002436290 -0.005660616 0.000002108 0.005544101 0.001589527 -0.000173874 -0.004606798 -0.002570814 0.000905752 0.001599145 -0.002506246 0.000182752 0.017155256 0.007219777 0.004946959 0.000809843 -0.004760013 -0.002614885 0.157778285 0.032804191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1139.02826173262 -1139.02834218872 -0.000080456102 -1139.02830170999 0.000040478731 -1139.02834382597 -0.000042115979 -1139.02834593302 -0.000002107046 -1139.02833037315 0.000015559873 -1139.02832980414 0.000000569005 -1139.02833042490 -0.000000620761 -1139.02833060451 -0.000000179612 -1139.02833063598 -0.000000031464 -1139.02833063789 -0.000000001917 -1139.02833063821 -0.000000000319 -1139.02833063822 -0.000000000005 -1139.02833063824 -0.000000000017 -1139.02833064 14 1.134570096554e+03 -5.048198213988e+03 1.589193417974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626636. IVT= 124992 IEndB= 124992 NGot= 4160749568 MDV= 4009392441 LenX= 4009392441 LenY= 4009357404 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.318935 -18.813355 -18.800238 -18.782711 -18.782483 -14.034190 -9.995278 -9.980215 -9.970342 -9.947232 -9.946859 -9.940117 -9.932552 -9.929257 -9.923422 -9.920751 -7.909445 -5.929045 -5.928102 -5.926575 -1.001716 -0.994475 -0.915813 -0.898380 -0.871268 -0.816392 -0.775695 -0.719602 -0.713518 -0.683968 -0.647013 -0.597143 -0.588739 -0.568742 -0.526544 -0.512196 -0.496003 -0.476901 -0.471903 -0.456287 -0.449363 -0.434011 -0.415096 -0.402309 -0.396190 -0.394182 -0.381195 -0.366095 -0.357627 -0.346625 -0.338248 -0.321275 -0.317595 -0.297136 -0.284030 -0.273422 -0.263595 -0.256946 -0.249426 -0.244527 -0.228287 -0.188241 -0.118761 -0.090117 -0.074730 -0.043109 -0.015044 -0.002128 0.009779 0.017938 0.034250 0.035298 0.051225 0.073422 0.099992 0.110835 0.119040 0.122381 0.146935 0.153459 0.164044 0.183017 0.192273 0.217678 0.225895 0.229693 0.240260 0.244055 0.254437 0.259828 0.280298 0.287261 0.317287 0.320972 0.324348 0.327980 0.340324 0.347541 0.349378 0.356103 0.362551 0.373086 0.382161 0.388448 0.389348 0.392601 0.403037 0.409487 0.419406 0.428105 0.445801 0.453755 0.469743 0.490376 0.502098 0.514855 0.518757 0.535311 0.560862 0.566540 0.586288 0.597311 0.600622 0.609875 0.619333 0.629092 0.644972 0.659180 0.689837 0.707935 0.709384 0.728069 0.744473 0.759014 0.766834 0.790442 0.794045 0.804190 0.825572 0.842467 0.866416 0.882625 0.901277 0.909198 0.935900 0.960899 0.979812 0.987101 1.009165 1.025615 1.042509 1.088505 1.107697 1.141217 1.149352 1.158197 1.180590 1.257671 1.294869 1.300927 1.372514 1.391049 1.406517 1.437548 1.597263 1.709120 5.012201 5.052071 5.090413 7.318703 22.228470 22.465950 22.534259 22.559839 22.596238 22.651789 22.665826 22.711488 22.748181 22.776078 31.470045 41.355440 41.413433 41.452527 41.501474 191.552693 121.098364 29.116567 29.119320 29.118471 29.118366 22.046604 15.955785 15.956270 15.952521 15.953554 15.953433 15.952936 15.953120 15.955670 15.954637 15.954626 18.407981 17.470619 17.476637 17.477045 2.579379 2.575823 2.776022 2.868014 1.826874 1.630508 1.600976 1.860277 1.745552 1.766202 2.259506 1.558341 1.867239 1.648411 1.558424 1.505160 1.575756 1.890920 1.841719 1.665668 1.563862 1.580368 2.194155 1.763185 1.564856 1.106275 1.409450 2.236617 1.343484 1.731566 1.609236 1.965757 1.344923 1.363705 2.189027 2.272825 2.119384 2.282474 1.447638 2.425684 1.681698 1.495583 3.269488 2.041426 1.708996 2.472583 1.835259 2.679896 2.464468 2.109346 1.634000 1.784044 1.492211 1.272548 1.273550 1.654938 1.927349 1.621297 1.514567 1.558038 1.521014 1.815364 1.391547 1.236418 1.576348 1.517355 1.249135 1.296014 1.409144 1.419403 1.382485 1.404373 1.618248 2.138413 1.947096 1.605909 1.570226 1.692309 1.695949 1.809819 1.783901 2.160160 2.104214 1.643112 1.790036 2.361006 1.861517 2.292619 2.437958 1.950886 2.415586 2.080032 2.161585 1.722349 2.442814 2.574541 1.869798 2.466081 2.357204 2.170956 2.383158 2.495843 2.680437 2.461728 3.263847 2.627836 2.958241 2.505003 2.545332 2.618219 2.457502 2.643479 2.494570 2.598645 2.388950 2.630581 2.285597 2.650250 2.780937 2.538685 2.707382 2.817659 3.033025 3.056606 3.071864 2.811814 2.934919 2.782144 3.049725 2.961580 2.945696 2.935285 2.804543 2.755199 2.900044 2.786268 3.161485 2.782706 4.636203 2.882692 3.208621 3.045408 4.649894 3.302217 4.810846 5.056111 13.805788 13.879692 13.875806 29.717586 57.410973 57.405550 57.405690 57.405518 57.409228 57.402783 57.402763 57.397484 57.391660 57.379919 80.071188 105.861164 105.855357 105.852664 105.845660 495.335326 1.134570096554D+03 PT3084.800S Thu Jun 1 16:22:01 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O N C C C C C C C C C C H H H H H H H H H 1.170352 -0.397233 -0.581165 -0.546376 -0.519275 -0.705862 0.364847 0.315920 -0.266797 -0.373954 0.155483 0.316208 -0.400988 -0.453256 -0.456244 -0.247192 0.240713 0.305615 0.207016 0.230878 0.236850 0.326116 0.317367 0.364484 0.396494 0.00000 -14.03419 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0.60987 0.61933 0.62909 0.64497 0.65918 0.68984 0.70793 0.70938 0.72807 0.74447 0.75901 0.76683 0.79044 0.79404 0.80419 0.82557 0.84247 0.86642 0.88262 0.90128 0.90920 0.93590 0.96090 0.97981 0.98710 1.00916 1.02561 1.04251 1.08850 1.10770 1.14122 1.14935 1.15820 1.18059 1.25767 1.29487 1.30093 1.37251 1.39105 1.40652 1.43755 1.59726 1.70912 5.01220 5.05207 5.09041 7.31870 22.22847 22.46595 22.53426 22.55984 22.59624 22.65179 22.66583 22.71149 22.74818 22.77608 31.47005 41.35544 41.41343 41.45253 41.50147 191.55269 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74107 1.22732 0.97820 1.00468 1.16181 0.54976 1.79835 1.79670 1.79483 0.20883 0.20782 0.21024 0.71783 0.70987 0.65872 0.48907 0.28582 0.47686 1.13230 0.85944 0.94924 0.89698 1.09883 1.05014 1.30836 0.29512 0.29819 0.52000 1.13266 0.85919 0.96527 0.95992 1.06012 1.32788 0.94819 0.35480 0.57774 0.38028 1.13287 0.85886 0.98349 1.01015 1.24424 0.84320 1.17150 0.50391 0.29754 0.46668 1.13289 0.85885 0.98426 1.01269 1.10747 1.03441 1.11308 0.43169 0.39557 0.43166 1.15901 0.83141 0.81103 0.75952 0.98995 0.95324 1.21591 0.23787 0.18266 0.54834 1.17428 0.81383 0.74654 0.47051 0.90226 0.90302 0.81884 -0.13931 -0.21776 0.22663 1.17431 0.81384 0.74931 0.46543 0.91877 0.90288 0.79734 -0.09089 -0.30148 0.22341 1.17440 0.81386 0.74684 0.60656 0.78042 0.94095 0.86539 -0.08249 -0.01549 0.25510 1.17429 0.81396 0.74434 0.56972 0.90778 0.95046 0.78142 0.01142 0.19935 0.23188 1.17444 0.81386 0.77122 0.34640 0.95594 0.76688 0.80791 0.02486 0.00146 0.20580 1.17441 0.81392 0.76665 0.34188 0.95037 0.83596 0.77297 -0.11309 -0.04663 0.18457 1.17427 0.81406 0.74598 0.56574 0.93197 0.91829 0.79972 0.12367 0.12469 0.22015 1.17429 0.81413 0.74111 0.53921 0.90379 0.92104 0.81515 0.05124 0.17564 0.28308 1.17429 0.81416 0.74355 0.54540 0.90288 0.92145 0.81706 0.08692 0.17843 0.26954 1.17442 0.81411 0.75632 0.53200 0.94518 0.91484 0.74179 0.12985 -0.00191 0.23205 0.51029 0.23883 0.50280 0.19425 0.51808 0.29235 0.51418 0.26138 0.51585 0.25472 0.49451 0.17131 0.49358 0.18614 0.48239 0.15263 0.47445 0.14461 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O N C C C C C C C C C C H H H H H H H H H 0.982231 -0.408603 -0.566062 -0.512450 -0.502576 -0.688941 0.301154 0.347080 -0.085527 -0.384615 0.131230 0.318972 -0.418545 -0.418674 -0.453678 -0.238652 0.250885 0.302949 0.189570 0.224441 0.229434 0.334179 0.320274 0.364980 0.380944 0.00000 2.55204056e+00 -5.71725289e-01 -4.41022321e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4866 -1.4532 -1.1210 6.7413 -94.6728 -88.7609 -107.9256 -2.9535 9.6162 0.5380 2.4470 8.3589 -10.8058 -2.9535 9.6162 0.5380 125.2143 -6.2931 4.5281 92.0305 8.2990 -52.2116 8.1436 11.2736 -0.0057 -5.5254 -3626.2707 -1274.1005 -263.4684 -55.7424 238.0627 -129.5565 7.6372 -32.3380 8.1780 -825.5032 -710.3140 -311.7732 19.8103 4.5454 -4.6868 0 -1139.0283306 5.867E-9 7.731E-5 1.8192627,6.2146079,-8.0338706,-2.1958546,7.1494256,0.3999849 C01 [X(C10H9N1O4S1)] 2.5520406 -0.5717253 -0.4410223 @ -0.000051878 -0.000025836 0.000307967 0.000022426 -0.000082460 0.000003048 0.000060883 0.000045802 -0.000323767 -0.000053042 0.000062520 0.000029612 0.000000899 -0.000046888 0.000056867 -0.000023502 -0.000127488 0.000009464 0.000190188 -0.000040971 0.000001160 -0.000103884 -0.000021411 0.000007389 0.000175112 0.000056477 -0.000046448 -0.000116903 -0.000006067 -0.000020152 0.000096620 0.000090917 -0.000020239 -0.000094336 0.000226467 -0.000043017 -0.000060544 -0.000036869 0.000024841 -0.000046229 -0.000060341 -0.000002658 -0.000016310 -0.000046698 0.000006626 0.000036540 -0.000001913 0.000012718 0.000015329 0.000021550 0.000001388 0.000008361 -0.000014843 -0.000000988 0.000045346 -0.000012049 0.000000831 -0.000007463 0.000010724 0.000005328 -0.000015673 -0.000006394 0.000001579 0.000005789 0.000014323 -0.000000807 -0.000002179 0.000018228 -0.000008967 -0.000035506 -0.000011293 0.000019218 -0.000030045 -0.000005485 -0.000020991 230.17629999999986 AuxInfo=1/0/N:16,14,15,10,13,9,8,7,12,11,6,2,3,4,5,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25SOOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s7;s1;s7s9;s2s8;s6s7;s9s11;s8;s12;s14s15;s10;s13;s14;s15;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000068106 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H9NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.17629999999986 0 1 AuxInfo=1/0/N:16,14,15,10,13,9,8,7,12,11,6,2,3,4,5,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25SOOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s7;s1;s7s9;s2s8;s6s7;s9s11;s8;s12;s14s15;s10;s13;s14;s15;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4867.inp" -scrdir="/scratch/" chk=000068106-Freq.chk nprocshared=8 mem=31GB #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 000068106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 16 16 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000341 0.000094 0.008406 0.002816 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.663302e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1185.4063710589 186 432 186 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.17629999999986 AuxInfo=1/0/N:16,14,15,10,13,9,8,7,12,11,6,2,3,4,5,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25SOOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s7;s1;s7s9;s2s8;s6s7;s9s11;s8;s12;s14s15;s10;s13;s14;s15;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.180878 0.000000 1.859611 5.581186 0.000000 1.619571 6.452014 2.830223 0.000000 1.618507 5.322597 2.808334 2.811234 0.000000 5.462374 6.232128 6.088587 5.065144 6.847554 0.000000 4.123636 3.788580 4.783425 4.480982 5.248785 2.471010 0.000000 4.667067 2.491490 5.229005 5.416812 5.472018 3.779354 1.451321 0.000000 1.863346 3.652514 2.780678 2.845434 2.880557 4.296742 2.419058 2.803786 0.000000 2.785392 4.238576 3.596226 3.066766 4.069698 2.910238 1.428519 2.488343 1.388451 0.000000 4.109156 1.397134 4.637143 5.226799 4.572639 4.960242 2.489629 1.448514 2.395452 2.842946 0.000000 5.296394 4.993452 5.910413 5.309094 6.537045 1.387499 1.454540 2.503577 3.764285 2.515080 3.817473 0.000000 2.817163 2.368318 3.447753 4.117204 3.204364 5.192194 2.875724 2.487095 1.411972 2.482614 1.396749 4.330058 0.000000 6.096342 2.946742 6.585820 6.796365 6.860682 4.255852 2.493305 1.429348 4.233089 3.792825 2.514707 2.868535 3.795259 0.000000 6.562675 5.191949 7.111071 6.692785 7.703487 2.425729 2.472652 2.846532 4.891151 3.788986 4.294720 1.412610 5.154076 2.455094 0.000000 6.890880 4.345931 7.391847 7.321554 7.834795 3.725025 2.848962 2.448222 5.070959 4.277233 3.785292 2.460933 4.935316 1.400238 1.416693 0.000000 2.846995 5.328875 3.671282 2.533128 4.305878 2.643136 2.223894 3.502339 2.139084 1.094066 3.934821 2.804467 3.446992 4.710043 4.205632 4.971496 0.000000 2.960187 2.583590 3.472256 4.471084 2.818883 6.259862 3.967947 3.478156 2.199082 3.469248 2.167737 5.422274 1.092411 4.680205 6.220456 5.908975 4.335918 0.000000 6.746446 2.660203 7.174803 7.610051 7.329047 5.351769 3.500687 2.213306 4.905131 4.696703 2.786829 3.964798 4.178263 1.097067 3.434624 2.150663 5.679566 4.883355 0.000000 7.466200 6.262670 7.999802 7.434237 8.668067 2.658299 3.468045 3.942481 5.875673 4.681705 5.390747 2.172618 6.227342 3.440055 1.096077 2.178350 4.922558 7.300903 4.322815 0.000000 7.972437 5.006805 8.438223 8.414678 8.876653 4.593840 3.944088 3.441958 6.140773 5.372407 4.674624 3.442430 5.911039 2.164042 2.169950 1.095213 6.050339 6.834814 2.465833 2.489261 0.000000 4.822564 6.464436 5.487145 4.219046 6.265885 1.014792 2.705368 4.141833 3.956811 2.606467 5.110847 2.113528 5.064556 4.886300 3.360107 4.567275 1.987036 6.074333 5.976547 3.672111 5.504902 0.000000 6.446124 7.076899 7.034278 5.945803 7.841708 1.016219 3.391676 4.590691 5.312692 3.926432 5.859933 2.089679 6.180436 4.833932 2.625210 4.035650 3.606587 7.255611 5.906216 2.417954 4.726335 1.736777 0.000000 6.030222 0.988587 6.425541 7.205802 6.259394 6.314934 3.991713 2.557213 4.381289 4.728991 1.990108 4.985756 3.220417 2.489602 4.909570 3.854771 5.818543 3.558451 1.893123 5.925417 4.345344 6.694055 7.066901 0.000000 2.356468 6.405269 1.001646 3.131614 2.918697 6.960887 5.753656 6.203091 3.664775 4.513918 5.538819 6.863300 4.283370 7.568613 8.090832 8.389119 4.484047 4.132435 8.132901 8.964790 9.437531 6.289731 7.889569 7.288144 0.000000 C10H9NO4S 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 0 230.17629999999986 AuxInfo=1/0/N:16,14,15,10,13,9,8,7,12,11,6,2,3,4,5,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:25SOOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;s7;s1;s7s9;s2s8;s6s7;s9s11;s8;s12;s14s15;s10;s13;s14;s15;s16;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7985041 0.3129732 0.2391523 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6284 LenP2D= 20821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.68D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1138.40299865569 -1138.58639842415 -0.183399768452 -1138.28839165385 0.298006770296 -1138.16422500992 0.124166643930 -1138.16414253133 0.000082478588 -1138.25245448502 -0.088311953685 -1137.18995969729 1.062494787724 -1137.11303071410 0.076928983196 -1138.92924007328 -1.816209359182 -1138.92841417417 0.000825899105 -1139.01345081325 -0.085036639079 -1139.02453918751 -0.011088374256 -1139.02789771802 -0.003358530515 -1139.02825850421 -0.000360786183 -1139.02832399245 -0.000065488241 -1139.02833051480 -0.000006522353 -1139.02833738472 -0.000006869921 -1139.02834819574 -0.000010811015 -1139.02835227932 -0.000004083583 -1139.02835280017 -0.000000520846 -1139.02835284076 -0.000000040591 -1139.02835285470 -0.000000013938 -1139.02835285499 -0.000000000295 -1139.02835285513 -0.000000000143 -1139.02835285517 -0.000000000033 -1139.02835286 25 1.134570015319e+03 -5.048198077657e+03 1.589193338424e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626940. IVT= 125296 IEndB= 125296 NGot= 4160749568 MDV= 4009392137 LenX= 4009392137 LenY= 4009357100 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749128 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509258. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.86D-15 1.28D-09 XBig12= 7.49D+02 1.62D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.86D-15 1.28D-09 XBig12= 3.04D+02 3.74D+00. 75 vectors produced by pass 2 Test12= 9.86D-15 1.28D-09 XBig12= 9.62D-01 1.95D-01. 75 vectors produced by pass 3 Test12= 9.86D-15 1.28D-09 XBig12= 1.19D-03 5.35D-03. 65 vectors produced by pass 4 Test12= 9.86D-15 1.28D-09 XBig12= 3.51D-07 4.71D-05. 17 vectors produced by pass 5 Test12= 9.86D-15 1.28D-09 XBig12= 3.50D-11 4.52D-07. 3 vectors produced by pass 6 Test12= 9.86D-15 1.28D-09 XBig12= 4.67D-15 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 385 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.702 7.946 180.715 -1.560 0.329 79.201 484.397 31.409 483.261 -19.924 1.130 168.405 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1019.900S Thu Jun 1 16:24:20 2017 -88.31893 -18.81335 -18.80024 -18.78271 -18.78248 -14.03419 -9.99528 -9.98022 -9.97035 -9.94723 -9.94686 -9.94012 -9.93255 -9.92926 -9.92342 -9.92075 -7.90944 -5.92904 -5.92810 -5.92657 -1.00172 -0.99448 -0.91581 -0.89838 -0.87127 -0.81639 -0.77570 -0.71960 -0.71352 -0.68397 -0.64701 -0.59714 -0.58874 -0.56874 -0.52655 -0.51220 -0.49600 -0.47690 -0.47190 -0.45629 -0.44936 -0.43401 -0.41510 -0.40231 -0.39619 -0.39418 -0.38120 -0.36609 -0.35763 -0.34663 -0.33825 -0.32128 -0.31760 -0.29714 -0.28403 -0.27342 -0.26360 -0.25695 -0.24943 -0.24453 -0.22829 -0.18824 -0.11876 -0.09012 -0.07473 -0.04311 -0.01504 -0.00213 0.00978 0.01794 0.03425 0.03530 0.05122 0.07342 0.09999 0.11083 0.11904 0.12238 0.14693 0.15345 0.16404 0.18301 0.19226 0.21767 0.22589 0.22969 0.24026 0.24406 0.25443 0.25982 0.28029 0.28726 0.31727 0.32098 0.32435 0.32797 0.34031 0.34754 0.34937 0.35609 0.36255 0.37308 0.38216 0.38844 0.38934 0.39260 0.40302 0.40948 0.41940 0.42810 0.44580 0.45375 0.46974 0.49037 0.50210 0.51486 0.51876 0.53531 0.56087 0.56654 0.58629 0.59730 0.60062 0.60988 0.61933 0.62910 0.64497 0.65918 0.68983 0.70794 0.70938 0.72807 0.74448 0.75901 0.76684 0.79045 0.79406 0.80419 0.82558 0.84246 0.86642 0.88262 0.90128 0.90920 0.93590 0.96090 0.97981 0.98710 1.00917 1.02562 1.04251 1.08850 1.10769 1.14123 1.14935 1.15820 1.18060 1.25767 1.29487 1.30092 1.37251 1.39104 1.40651 1.43755 1.59726 1.70911 5.01221 5.05206 5.09042 7.31870 22.22847 22.46595 22.53426 22.55984 22.59624 22.65179 22.66583 22.71149 22.74818 22.77608 31.47004 41.35544 41.41343 41.45253 41.50147 191.55269 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O N C C C C C C C C C C H H H H H H H H H 0.982255 -0.408605 -0.566060 -0.512446 -0.502587 -0.688932 0.301222 0.347222 -0.085556 -0.384628 0.131225 0.318957 -0.418654 -0.418825 -0.453672 -0.238632 0.250876 0.302972 0.189594 0.224452 0.229437 0.334187 0.320275 0.364978 0.380945 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O O N C C C C C C C C C C 0.982255 -0.043627 -0.185115 -0.512446 -0.502587 -0.034469 0.301222 0.347222 -0.085556 -0.133752 0.131225 0.318957 -0.115682 -0.229231 -0.229221 -0.009196 0.00000 -2.51351443e+00 -6.70894987e-01 5.16239060e-01 2.42702446e+02 7.94597735e+00 1.80715078e+02 -1.55997842e+00 3.28688448e-01 7.92013522e+01 -0.0005 0.0017 0.0022 2.8800 10.2467 11.4813 28.6439 50.7004 89.8115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3021 50.5108 89.8033 105.8911 151.1489 155.3228 182.6467 200.7536 216.2353 244.9599 247.7990 287.1796 307.6731 322.3991 345.1534 369.4135 375.0867 410.7958 442.8520 494.2885 499.5644 501.6565 522.4052 525.1161 552.4519 556.8150 598.3881 678.3336 679.4279 722.5658 794.3297 801.4012 834.3316 855.0487 855.7190 867.9388 882.0619 932.3818 959.9253 965.8817 1025.8559 1052.5528 1087.1694 1110.4173 1133.8656 1174.4623 1211.0286 1242.4064 1269.3725 1323.5927 1373.9791 1418.2361 1418.9594 1438.1171 1469.0978 1541.2042 1587.9036 1600.1865 1623.5413 1655.6666 3107.6690 3130.1972 3154.9253 3158.4912 3183.8021 3479.6976 3571.0896 3589.2994 3706.2344 8.0341 4.0250 4.4253 7.2989 1.9426 2.3747 2.5353 5.2464 5.5316 2.9661 2.4235 4.8222 3.8428 6.6026 2.8123 1.6912 3.5887 9.6794 1.2239 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