Gaussian 09 GINC-KIMIK2065 CBGUSER 000118886 EM64L-G09RevD.01 28-Aug-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 338.31579999999985 0 1 AuxInfo=1/0/N:20,16,18,15,17,21,19,12,11,14,13,10,5,8,9,4,6,7,3,2,1/E:(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1,17.1,18.1,19.1/rA:28SSS1OOO1O1O1O1N2C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;;s11;s1s12;s2s11;s11;s12;s13;s14;s10s15s17;s16s18;s3s10;s15;s16;s17;s18;s20;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24504.inp" -scrdir="/scratch/" chk=000118886.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 000118886 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 32 32 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 2 3 4 5 10 10 11 11 11 12 12 13 14 15 15 16 16 17 17 18 18 20 4 6 7 13 5 8 9 14 21 27 28 19 21 12 14 15 13 16 17 18 19 22 20 23 19 24 20 25 26 1.632 1.4521 1.4514 1.7575 1.6319 1.4522 1.4514 1.7576 1.5941 0.9861 0.986 1.3987 1.1803 1.4152 1.4044 1.4045 1.4044 1.4044 1.3951 1.3952 1.3952 1.0834 1.3951 1.0827 1.3916 1.0865 1.3916 1.0857 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 4 6 6 7 5 5 5 8 8 9 1 2 19 12 12 14 11 11 13 1 1 12 2 2 11 11 11 19 12 12 20 13 13 19 14 14 20 10 10 15 16 16 18 1 1 1 1 1 1 2 2 2 2 2 2 4 5 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 13 7 13 13 8 9 14 9 14 14 27 28 21 14 15 15 13 16 16 12 17 17 11 18 18 19 22 22 20 23 23 19 24 24 20 25 25 15 17 17 18 26 26 107.2757 108.4029 104.8342 121.132 107.5641 106.5153 107.2792 108.4084 104.8355 121.13 107.5566 106.5149 115.4434 115.4478 113.2716 119.2789 119.278 121.4432 119.2782 119.2738 121.448 122.8055 116.5218 120.6728 122.8578 116.4659 120.6763 120.6716 123.137 116.1129 120.6778 123.878 115.3736 120.0518 121.7158 118.2312 120.0412 122.4086 117.5491 120.0021 119.9503 120.0477 120.052 119.9736 119.9703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 3 3 21 21 10 10 9 9 -1 -2 180.5435 estimate D2E/DX2|estimate D2E/DX2 179.0824 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 7 13 4 4 6 6 7 7 8 9 14 5 5 8 8 9 9 21 21 14 14 15 15 12 12 15 15 12 12 14 14 11 11 16 16 11 11 13 13 1 1 12 12 2 2 11 11 11 11 22 22 12 12 23 23 13 13 24 24 14 14 25 25 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 13 13 13 13 13 13 5 5 5 14 14 14 14 14 14 19 19 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 27 27 27 12 17 12 17 12 17 28 28 28 11 18 11 18 11 18 15 17 13 16 13 16 2 18 2 18 19 22 19 22 1 17 1 17 20 23 20 23 19 24 19 24 20 25 20 25 10 17 10 17 18 26 18 26 10 15 10 15 16 26 16 26 -52.512 175.1043 61.6485 70.0444 -110.0082 -175.9978 3.9496 -44.7375 135.2099 -52.515 175.0974 61.639 70.0184 -109.9999 -176.0225 3.9592 -44.7701 135.2117 89.9973 -90.0381 179.9954 0.0025 -0.0079 179.9991 179.9838 0.0028 -0.0128 -179.9938 0.0056 176.6568 -179.9978 -3.3466 179.9563 0.011 -0.0509 -179.9961 -0.0048 176.7936 -179.9976 -3.1992 -179.9603 0.4317 -0.0118 -179.6197 -179.9879 0.3835 -0.0058 -179.6343 179.9582 -0.0063 3.0809 -176.8836 0.0019 179.2661 -177.0565 2.2076 -179.9553 0.0093 -0.3338 179.6308 0.0034 -179.2608 179.6497 0.3856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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 28 28 28 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= 11628 NPrTT= 58429 LenC2= 9777 LenP2D= 30645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.24D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00205 0.00887 0.00946 0.01649 0.01680 0.01943 0.02009 0.02020 0.02038 0.02084 0.02111 0.02123 0.02148 0.02166 0.02176 0.02178 0.02184 0.02217 0.03103 0.06431 0.08539 0.10260 0.10397 0.11045 0.11645 0.13407 0.13946 0.15848 0.15976 0.15990 0.16001 0.16009 0.16054 0.16095 0.16141 0.16927 0.17892 0.19821 0.22117 0.23339 0.23681 0.24010 0.24109 0.24972 0.25008 0.25661 0.26508 0.29028 0.29738 0.30366 0.31291 0.35247 0.35283 0.35371 0.35696 0.35774 0.39404 0.42027 0.43212 0.44581 0.44920 0.45093 0.45505 0.46002 0.46177 0.46622 0.47084 0.48960 0.49423 0.50256 0.52403 0.57538 0.60357 0.91549 0.94633 0.95214 1.31543 RFO step: Lambda=-1.27511384D-06. 1 0.00092941 0.00014581 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.50599 3.05381 3.05760 3.57894 3.51056 3.05401 3.05962 3.56637 3.06557 1.89258 1.89229 2.59065 2.28518 2.76128 2.70683 2.69757 2.70356 2.70592 2.61107 2.62225 2.65433 2.06508 2.63644 2.06549 2.71662 2.06878 2.69540 2.06913 2.06666 1.91879 1.88569 1.65019 2.08800 1.89855 1.97190 1.91843 1.87942 1.65556 2.08748 1.90357 1.96967 1.88370 1.88270 3.14157 2.01493 2.10255 2.16569 2.01163 2.09716 2.17439 2.11534 1.98406 2.18378 2.11390 1.99499 2.17429 2.10821 2.09631 2.07854 2.10862 2.08333 2.09113 2.06473 2.11275 2.10569 2.06767 2.09757 2.11793 2.11017 2.07758 2.09542 2.10365 2.09690 2.08263 3.14355 3.14267 1.18523 -1.12158 3.13761 1.25423 -1.89014 -3.05929 0.07952 -0.69690 2.44192 1.17782 -1.12315 3.13787 1.24234 -1.90211 -3.06821 0.07052 -0.70383 2.43490 -1.09920 2.03848 3.13094 -0.00723 -0.00530 3.13971 3.13890 0.00048 -0.00825 3.13651 0.00505 -3.11945 -3.13071 0.02797 3.13776 -0.00072 -0.00742 3.13728 0.00598 -3.12051 -3.13186 0.02484 -3.13181 0.00488 0.00688 -3.13961 -3.13108 0.00457 0.00754 -3.14000 3.13893 0.00130 -0.01958 3.12597 0.00232 -3.14149 3.12874 -0.01507 3.13840 -0.00708 0.00169 3.13939 -0.00892 3.13487 3.13870 -0.00070 -0.00004 -0.00024 0.00020 0.00013 -0.00005 -0.00019 0.00026 0.00008 -0.00009 0.00028 0.00034 0.00019 0.00014 -0.00013 -0.00008 -0.00004 0.00003 -0.00009 0.00004 0.00001 -0.00002 -0.00003 0.00006 0.00000 -0.00016 0.00004 -0.00009 0.00004 -0.00002 -0.00006 -0.00007 0.00015 0.00009 -0.00008 -0.00001 -0.00003 -0.00010 0.00017 0.00006 -0.00011 0.00004 -0.00008 -0.00013 0.00011 -0.00004 0.00002 0.00002 -0.00005 0.00002 0.00003 0.00000 -0.00005 0.00006 -0.00005 -0.00002 0.00008 0.00000 0.00006 -0.00006 0.00003 0.00001 -0.00004 -0.00007 0.00009 -0.00001 -0.00004 0.00006 -0.00001 0.00007 -0.00011 0.00004 -0.00005 0.00004 0.00001 -0.00007 -0.00010 -0.00002 -0.00003 -0.00006 0.00000 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00005 0.00007 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00017 -0.00025 0.00023 0.00052 -0.00017 -0.00013 0.00021 0.00030 -0.00016 0.00049 0.00058 0.00030 0.00027 -0.00028 -0.00006 0.00003 -0.00006 -0.00014 0.00013 0.00001 0.00000 -0.00006 0.00009 0.00002 -0.00021 0.00008 -0.00017 0.00009 -0.00003 -0.00005 -0.00034 0.00016 0.00016 -0.00029 0.00031 0.00011 -0.00041 0.00024 0.00002 -0.00044 0.00046 -0.00044 -0.00070 0.00082 -0.00021 0.00009 0.00014 -0.00018 0.00009 0.00009 -0.00007 -0.00017 0.00023 -0.00013 -0.00014 0.00026 0.00001 0.00030 -0.00030 0.00010 0.00000 -0.00011 -0.00017 0.00033 -0.00015 -0.00012 0.00023 -0.00012 0.00035 -0.00049 0.00000 -0.00013 0.00015 -0.00002 -0.00060 -0.00075 -0.00111 -0.00110 -0.00136 -0.00042 -0.00047 -0.00046 -0.00051 -0.00021 -0.00026 0.00178 0.00190 0.00145 0.00114 0.00082 0.00127 0.00095 0.00133 0.00101 -0.00345 -0.00411 0.00040 0.00047 -0.00065 -0.00057 -0.00041 -0.00005 0.00067 0.00103 0.00046 0.00029 -0.00067 -0.00084 0.00012 0.00018 0.00004 0.00010 -0.00061 -0.00005 -0.00053 0.00003 0.00054 -0.00007 0.00048 -0.00013 0.00008 0.00033 -0.00026 0.00000 -0.00044 0.00024 -0.00026 0.00042 0.00030 0.00052 -0.00026 -0.00004 -0.00007 -0.00070 0.00053 -0.00010 0.00013 -0.00008 -0.00012 -0.00034 -0.00035 -0.00023 0.00010 0.00021 -0.00037 -0.00020 0.00013 0.00015 -0.00005 0.00001 0.00003 0.00016 0.00001 -0.00005 -0.00012 -0.00014 0.00003 -0.00010 -0.00009 -0.00001 -0.00003 0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00020 -0.00029 0.00040 0.00036 -0.00012 -0.00017 -0.00010 -0.00052 0.00048 0.00021 -0.00024 0.00020 -0.00011 -0.00020 0.00093 -0.00002 0.00001 0.00001 0.00003 0.00005 -0.00008 -0.00011 0.00007 0.00004 -0.00001 -0.00003 0.00004 -0.00011 0.00010 0.00002 -0.00001 0.00005 -0.00003 -0.00018 0.00012 0.00005 -0.00002 0.00002 0.00000 -0.00013 -0.00007 0.00021 -0.00003 0.00000 0.00003 -0.00001 -0.00033 0.00010 0.00000 0.00009 -0.00039 -0.00037 -0.00047 -0.00045 -0.00022 -0.00020 0.00332 0.00352 0.00324 -0.00029 0.00011 -0.00026 0.00014 0.00000 0.00039 0.00255 0.00321 -0.00032 -0.00031 0.00016 0.00017 0.00075 0.00031 0.00025 -0.00019 -0.00010 -0.00001 0.00043 0.00052 0.00013 0.00011 0.00012 0.00010 0.00017 0.00002 0.00018 0.00003 -0.00045 -0.00009 -0.00043 -0.00007 -0.00056 -0.00047 -0.00015 -0.00006 0.00044 -0.00022 0.00035 -0.00031 0.00000 -0.00012 0.00015 0.00004 -0.00018 0.00048 -0.00053 0.00012 -0.00002 0.00010 -0.00011 0.00001 -0.00043 -0.00042 0.00031 0.00069 -0.00047 -0.00028 0.00031 0.00043 -0.00021 0.00049 0.00061 0.00000 0.00000 -0.00034 -0.00016 -0.00015 0.00001 -0.00020 0.00012 -0.00002 -0.00006 -0.00004 0.00014 0.00001 -0.00021 0.00006 -0.00016 0.00008 -0.00005 -0.00018 -0.00055 0.00048 0.00046 -0.00038 0.00015 0.00004 -0.00080 0.00063 0.00021 -0.00062 0.00061 -0.00051 -0.00087 0.00000 -0.00018 0.00008 0.00010 -0.00015 0.00009 0.00005 -0.00019 -0.00007 0.00026 -0.00011 -0.00016 0.00028 -0.00003 0.00035 -0.00031 0.00009 0.00004 -0.00014 -0.00036 0.00045 -0.00008 -0.00014 0.00025 -0.00011 0.00004 -0.00023 0.00020 -0.00014 0.00014 -0.00001 -0.00062 -0.00098 -0.00103 -0.00106 -0.00128 -0.00074 -0.00076 -0.00083 -0.00085 -0.00040 -0.00042 0.00437 0.00468 0.00397 0.00088 0.00088 0.00104 0.00103 0.00131 0.00130 -0.00136 -0.00159 0.00013 0.00022 -0.00049 -0.00039 0.00018 0.00019 0.00083 0.00083 0.00038 0.00022 -0.00029 -0.00045 0.00021 0.00024 0.00011 0.00013 -0.00046 -0.00004 -0.00035 0.00006 0.00017 -0.00009 0.00015 -0.00011 -0.00036 -0.00004 -0.00037 -0.00005 -0.00021 0.00003 -0.00005 0.00018 0.00028 0.00042 -0.00013 0.00000 -0.00005 -0.00028 0.00021 -0.00003 0.00012 -0.00001 -0.00020 -0.00033 3.50556 3.05339 3.05791 3.57963 3.51009 3.05373 3.05993 3.56681 3.06536 1.89306 1.89290 2.59065 2.28518 2.76094 2.70667 2.69742 2.70357 2.70572 2.61119 2.62223 2.65427 2.06504 2.63657 2.06550 2.71640 2.06884 2.69524 2.06921 2.06661 1.91861 1.88514 1.65067 2.08846 1.89817 1.97205 1.91847 1.87862 1.65619 2.08769 1.90295 1.97029 1.88319 1.88184 3.14157 2.01475 2.10263 2.16579 2.01149 2.09725 2.17444 2.11515 1.98398 2.18405 2.11379 1.99483 2.17457 2.10818 2.09665 2.07823 2.10871 2.08338 2.09099 2.06437 2.11320 2.10561 2.06753 2.09782 2.11782 2.11021 2.07735 2.09562 2.10352 2.09705 2.08262 3.14294 3.14168 1.18420 -1.12265 3.13633 1.25349 -1.89090 -3.06013 0.07867 -0.69730 2.44150 1.18219 -1.11847 -3.14135 1.24322 -1.90124 -3.06717 0.07155 -0.70252 2.43620 -1.10056 2.03688 3.13107 -0.00701 -0.00580 3.13931 3.13909 0.00066 -0.00743 3.13734 0.00543 -3.11922 -3.13101 0.02752 3.13798 -0.00049 -0.00731 3.13741 0.00552 -3.12056 -3.13221 0.02490 -3.13164 0.00479 0.00703 -3.13972 -3.13144 0.00452 0.00718 -3.14005 3.13872 0.00132 -0.01964 3.12615 0.00260 -3.14108 3.12861 -0.01507 3.13835 -0.00736 0.00189 3.13937 -0.00879 3.13487 3.13850 -0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000342 0.000076 0.005269 0.000929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.500181e-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 R27 R28 R29 1 1 1 1 2 2 2 2 3 4 5 10 10 11 11 11 12 12 13 14 15 15 16 16 17 17 18 18 20 4 6 7 13 5 8 9 14 21 27 28 19 21 12 14 15 13 16 17 18 19 22 20 23 19 24 20 25 26 1.8553 1.616 1.618 1.8939 1.8577 1.6161 1.6191 1.8872 1.6222 1.0015 1.0014 1.3709 1.2093 1.4612 1.4324 1.4275 1.4307 1.4319 1.3817 1.3876 1.4046 1.0928 1.3951 1.093 1.4376 1.0948 1.4263 1.0949 1.0936 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 4 6 6 7 5 5 5 8 8 9 1 2 19 12 12 14 11 11 13 1 1 12 2 2 11 11 11 19 12 12 20 13 13 19 14 14 20 10 10 15 16 16 18 1 1 1 1 1 1 2 2 2 2 2 2 4 5 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 13 7 13 13 8 9 14 9 14 14 27 28 21 14 15 15 13 16 16 12 17 17 11 18 18 19 22 22 20 23 23 19 24 24 20 25 25 15 17 17 18 26 26 109.9384 108.0422 94.549 119.6337 108.7789 112.9817 109.9178 107.6826 94.8567 119.6038 109.0666 112.8539 107.9282 107.871 179.9988 115.4469 120.4674 124.0849 115.258 120.1582 124.5835 121.2001 113.678 125.1216 121.1176 114.3045 124.5777 120.7918 120.1094 119.0916 120.815 119.3662 119.8131 118.3003 121.0518 120.6473 118.4688 120.182 121.3483 120.9041 119.0366 120.0589 120.5305 120.1436 119.3258 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 3 21 10 9 -1 180.1123 -DE/DX|=|-0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 7 13 4 4 6 6 7 7 8 9 14 5 5 8 8 9 9 21 21 14 14 15 15 12 12 15 15 12 12 14 14 11 11 16 16 11 11 13 13 1 1 12 12 2 2 11 11 11 11 22 22 12 12 23 23 13 13 24 24 14 14 25 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 13 13 13 13 13 13 5 5 5 14 14 14 14 14 14 19 19 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 27 27 27 12 17 12 17 12 17 28 28 28 11 18 11 18 11 18 15 17 13 16 13 16 2 18 2 18 19 22 19 22 1 17 1 17 20 23 20 23 19 24 19 24 20 25 20 25 10 17 10 17 18 26 18 26 10 15 10 15 16 26 16 67.9089 -64.2619 179.7718 71.862 -108.297 -175.2847 4.5564 -39.9292 139.9119 67.4843 -64.3519 -180.2135 71.1807 -108.9832 -175.7956 4.0406 -40.3266 139.5096 -62.9794 116.796 179.3899 -0.4142 -0.3038 179.892 179.8459 0.0273 -0.4728 179.7085 0.2894 -178.7313 -179.3767 1.6026 179.7806 -0.0414 -0.425 179.7529 0.3426 -178.7922 -179.4422 1.423 -179.4396 0.2797 0.3942 -179.8865 -179.3975 0.2616 0.4321 -179.9088 179.8475 0.0743 -1.1221 179.1048 0.1328 -179.9942 179.2638 -0.8632 179.8172 -0.4054 0.0966 179.8741 -0.5109 179.6151 179.8342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.31579999999985 AuxInfo=1/0/N:20,16,18,15,17,21,19,12,11,14,13,10,5,8,9,4,6,7,3,2,1/E:(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1,17.1,18.1,19.1/rA:28SSS1OOO1O1O1O1N2C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;;s11;s1s12;s2s11;s11;s12;s13;s14;s10s15s17;s16s18;s3s10;s15;s16;s17;s18;s20;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.839008 0.000000 6.578397 6.578797 0.000000 1.631952 7.237507 7.837380 0.000000 7.237743 1.631911 6.959740 7.384545 0.000000 1.452091 7.798533 6.265862 2.485824 8.098988 0.000000 1.451379 7.049650 7.179386 2.503054 7.721802 2.528696 0.000000 7.797574 1.452189 7.904226 8.097658 2.485921 8.889754 7.821098 0.000000 7.050840 1.451393 5.487752 7.722734 2.503116 7.823404 7.280776 2.528768 0.000000 5.096865 5.279451 2.774262 5.924795 5.197571 4.979044 6.067736 6.724131 4.699037 0.000000 4.080117 2.782087 5.414164 4.628264 3.352132 5.022025 4.453560 3.913462 3.097528 3.708711 0.000000 2.781307 4.080659 5.903474 3.351455 4.628735 3.913027 3.096234 5.021981 4.454862 4.207151 1.415193 0.000000 1.757469 5.214549 5.400901 2.687112 5.597273 2.595673 2.577870 6.299730 5.355700 3.691875 2.432945 1.404433 0.000000 5.213750 1.757590 6.394028 5.596527 2.687201 6.299511 5.353929 2.595726 2.577976 4.869642 1.404421 2.432944 3.712209 0.000000 4.544311 3.103152 4.272634 5.224894 3.354421 5.124912 5.180709 4.490789 2.912343 2.419573 1.404474 2.432978 2.788886 2.450069 0.000000 3.101890 4.544245 7.196981 3.353095 5.224716 4.489684 2.910455 5.124082 5.181355 5.611452 2.432844 1.404379 2.450055 2.788759 3.712165 0.000000 2.687912 5.382639 4.270706 3.636612 5.589634 2.823391 3.709608 6.661311 5.242571 2.415848 2.808455 2.432684 1.395143 4.212806 2.414032 3.723781 0.000000 5.381623 2.687258 7.597905 5.588572 3.636019 6.660700 5.240529 2.822148 3.709202 6.117326 2.432754 2.808554 4.212917 1.395186 3.723894 2.414032 5.060521 0.000000 3.998525 4.495546 3.576739 4.821195 4.607132 4.208958 4.882445 5.885032 4.171876 1.398658 2.432752 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3.663845 6.486934 6.197200 4.180891 4.508188 6.433746 5.754508 5.363011 7.747001 7.245767 3.494383 4.518176 7.391511 5.682281 0.000000 8.252971 2.365481 7.429315 8.073250 1.001354 9.177792 8.987091 3.079319 3.012252 5.772731 4.280401 5.589718 6.475012 3.665151 4.155656 6.200810 6.422127 4.528649 5.339811 5.763120 6.378708 3.468765 7.248924 7.373898 4.535912 6.567876 9.030998 0.000000 0.2205644 0.1886277 0.1074733 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= 237 237 237 237 237 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 11628 NPrTT= 58429 LenC2= 9523 LenP2D= 29525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.48D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 235 235 235 235 236 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2120.83926706651 -2120.60786606560 0.231401000913 -2121.43668151170 -0.828815446094 -2121.50994765473 -0.073266143030 -2121.71468653772 -0.204738882992 -2121.74068205408 -0.025995516364 -2121.76475369600 -0.024071641919 -2121.76605098167 -0.001297285672 -2121.76631784744 -0.000266865764 -2121.76633152737 -0.000013679930 -2121.76633736364 -0.000005836269 -2121.76612876654 0.000208597100 -2121.76613066304 -0.000001896508 -2121.76612951987 0.000001143177 -2121.76613111431 -0.000001594437 -2121.76613116817 -0.000000053868 -2121.76613117029 -0.000000002117 -2121.76613117069 -0.000000000402 -2121.76613117064 0.000000000049 -2121.76613117068 -0.000000000040 -2121.76613117072 -0.000000000035 -2121.76613117 21 2.118415456377e+03 -9.304046893217e+03 2.914839767833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206094 IEndB= 206094 NGot= 402653184 MDV= 402525483 LenX= 402525483 LenY= 402463538 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.47270730e-02 1.05949909e+00 -2.00769934e+00 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 16 16 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.073270862 -0.022205311 -0.033223539 -0.073760901 0.036189763 -0.023603880 -0.000252678 -0.008900430 0.009352682 0.001526353 0.061489327 -0.063110018 0.001765002 -0.030754476 -0.083147397 -0.122436872 -0.119655709 -0.016160654 -0.002322124 0.105309689 0.130294308 0.122507432 0.114441402 0.038619686 -0.001661487 -0.150362993 0.075917004 0.000837995 0.054125110 -0.080048490 0.007763525 -0.018550383 -0.000246054 -0.010564570 0.016450242 0.006062673 0.030225689 -0.044204958 -0.017095858 -0.025668618 0.045250774 -0.000242037 -0.008754860 -0.021212282 -0.011671117 0.011785238 0.030982937 0.000400042 -0.021437790 0.011141926 0.000937507 0.017463417 -0.005522106 -0.000612394 0.023912447 0.040867070 -0.017533565 -0.020516952 0.003584094 0.000183199 -0.003203194 -0.099713027 0.088372843 0.007388859 -0.000422381 0.002455342 -0.009197945 -0.002877951 0.002147756 -0.007502639 0.000548919 -0.000028740 0.008949192 -0.002748965 0.000221873 -0.000225584 0.004711640 0.001366553 -0.002884079 -0.001993036 -0.005560280 0.002994280 0.004031115 -0.004047445 0.150362993 0.046999121 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2121.95923169051 -2121.95928631173 -0.000054621227 -2121.95924923592 0.000037075818 -2121.95928812403 -0.000038888116 -2121.95928991477 -0.000001790736 -2121.95929000814 -0.000000093368 -2121.95929007828 -0.000000070143 -2121.95929008377 -0.000000005493 -2121.95929008414 -0.000000000368 -2121.95929008413 0.000000000010 -2121.95929008421 -0.000000000076 -2121.95929008411 0.000000000094 -2121.95929008 12 2.114731883283e+03 -9.052965254811e+03 2.792640953411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206094 IEndB= 206094 NGot= 402653184 MDV= 402525483 LenX= 402525483 LenY= 402463538 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.347772 -88.344177 -88.108867 -18.828558 -18.824820 -18.811131 -18.810477 -18.807836 -18.806662 -14.078238 -10.030423 -10.024646 -10.006091 -10.000277 -9.992756 -9.989908 -9.976664 -9.969983 -9.964623 -9.960843 -9.960404 -7.938097 -7.934549 -7.710379 -5.957660 -5.956842 -5.955223 -5.954126 -5.953265 -5.951672 -5.734058 -5.724213 -5.723358 -1.030533 -1.026846 -0.944718 -0.940922 -0.932156 -0.926883 -0.923242 -0.865183 -0.821648 -0.785436 -0.759149 -0.743329 -0.729698 -0.680179 -0.679755 -0.654568 -0.627572 -0.582170 -0.569642 -0.529919 -0.516256 -0.505068 -0.499827 -0.486211 -0.478469 -0.468166 -0.453412 -0.443816 -0.437190 -0.432942 -0.431270 -0.413296 -0.407233 -0.402400 -0.393861 -0.392384 -0.381565 -0.374000 -0.369111 -0.352671 -0.323855 -0.311636 -0.308353 -0.300811 -0.297493 -0.293484 -0.291921 -0.285558 -0.282307 -0.278446 -0.271995 -0.268827 -0.267313 -0.246834 -0.235399 -0.151912 -0.142663 -0.136823 -0.111648 -0.099485 -0.086014 -0.056389 -0.055335 -0.042031 -0.033662 -0.024283 -0.015053 -0.002262 0.017339 0.019052 0.028234 0.031372 0.079025 0.080782 0.087589 0.103388 0.121074 0.126307 0.139126 0.157992 0.174928 0.180651 0.199569 0.204876 0.210892 0.212933 0.221903 0.236607 0.251721 0.259531 0.266505 0.272974 0.278617 0.284345 0.302576 0.306028 0.317384 0.319981 0.329391 0.333074 0.334608 0.342941 0.352655 0.356178 0.369375 0.371939 0.381327 0.382829 0.399141 0.406750 0.411948 0.420601 0.436125 0.445591 0.469032 0.485684 0.494643 0.505615 0.509396 0.515434 0.518595 0.534776 0.547042 0.554543 0.557249 0.569097 0.574407 0.581692 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0.21014 0.71300 0.70680 0.66079 0.46010 0.32450 0.46833 0.74109 1.22728 0.97857 1.00709 1.10650 0.81201 1.80402 1.78828 1.80243 0.21007 0.21356 0.21048 0.76818 0.55895 0.74521 0.80450 0.25416 0.77700 1.13265 0.85920 0.96506 0.95933 1.11881 1.22570 0.99383 0.42222 0.48752 0.39368 1.13265 0.85920 0.96472 0.95944 1.11922 1.25478 0.96463 0.42065 0.50870 0.37556 1.13289 0.85882 0.98653 1.01077 1.04826 1.00129 1.20560 0.39803 0.36635 0.47902 1.13289 0.85885 0.98421 1.01622 1.25062 0.98173 1.02153 0.49687 0.36571 0.38000 1.13289 0.85883 0.98609 1.01158 1.04469 1.01599 1.19467 0.39642 0.37498 0.47529 1.13289 0.85886 0.98373 1.01648 1.25113 0.93530 1.06821 0.49793 0.33965 0.40670 1.15900 0.83125 0.83461 0.50701 1.08461 1.01020 1.04884 0.34608 -0.46852 0.32756 1.17433 0.81375 0.75358 0.46031 0.89113 0.92951 0.78936 -0.41332 -0.16252 0.20054 1.17433 0.81376 0.75360 0.47598 0.88470 0.93203 0.79497 -0.42338 -0.11789 0.19679 1.17441 0.81369 0.74150 0.66539 0.79854 0.91971 0.85462 -0.11738 0.13243 0.24760 1.17440 0.81371 0.74083 0.67258 0.79302 0.91989 0.86314 -0.07553 0.11036 0.25588 1.17433 0.81388 0.75295 0.61523 0.95492 0.91551 0.75383 0.22511 0.18052 0.20599 1.17438 0.81394 0.75816 0.57205 0.97112 0.90915 0.72999 0.18223 0.05718 0.20991 1.17435 0.81392 0.75349 0.60807 0.95229 0.92087 0.74995 0.17351 0.13887 0.20000 1.17439 0.81399 0.75794 0.56949 0.96679 0.91529 0.72911 0.12686 0.01120 0.20326 1.17429 0.81414 0.76090 0.26765 0.95499 0.81458 0.83703 -0.29409 -0.09123 0.20646 1.17440 0.81409 0.75605 0.54951 0.90444 0.95358 0.75098 -0.04563 0.15335 0.23485 1.17452 0.81432 0.79867 0.78577 0.76813 0.99672 0.78718 0.21270 0.24608 0.20969 0.50370 0.18652 0.50726 0.20033 0.50018 0.17750 0.50365 0.19393 0.51191 0.23195 0.47200 0.13917 0.47233 0.13985 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S S O O O O O O N C C C C C C C C C C C H H H H H H H 0.970099 0.964735 0.190615 -0.557989 -0.559549 -0.487558 -0.488626 -0.491431 -0.490886 0.319368 0.563334 0.515111 -0.230517 -0.268289 -0.592269 -0.378131 -0.485318 -0.268323 0.555282 -0.245618 -0.793775 0.309783 0.292411 0.322318 0.302422 0.256149 0.388832 0.387823 0.00000 -2.94391977e-02 1.04130946e+00 -9.95317566e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0748 2.6467 -2.5298 3.6621 -160.9859 -141.2629 -148.0194 -4.6555 -0.5115 -1.5678 -10.8965 8.8265 2.0699 -4.6555 -0.5115 -1.5678 -3.6824 196.7098 16.8203 0.7175 20.6529 -93.5522 3.3128 22.4428 -5.1807 42.2579 -6492.7964 -5614.4607 -460.5614 -384.9624 -77.7752 -29.2316 -184.3404 -28.6277 -150.1853 -1916.1982 -1027.8733 -1021.3341 -118.8749 56.4321 -35.8067 0 -2121.9592901 6.996E-9 1.289E-4 -8.1012586,6.562303,1.5389555,-3.4612707,-0.3802953,-1.1656565 C01 [X(C11H7N1O6S3)] -0.0294392 1.0413095 -0.9953176 @ -0.000289554 -0.000246035 -0.000107216 0.000173135 0.000254021 -0.000137551 0.000032903 0.000096039 -0.000035751 0.000251020 -0.000066809 0.000088027 -0.000266481 0.000198068 0.000052614 0.000188115 0.000143508 -0.000065808 0.000027506 0.000177329 0.000098782 -0.000179594 -0.000085509 -0.000044163 0.000024973 -0.000252800 0.000090535 0.000197840 -0.000045125 -0.000014060 -0.000049920 -0.000035232 -0.000061780 0.000115624 0.000122930 0.000044013 0.000208499 -0.000106238 0.000026555 -0.000223267 0.000100989 0.000026540 0.000041606 0.000090008 0.000066551 -0.000022125 -0.000179524 -0.000051509 0.000005441 -0.000129360 0.000001659 -0.000026034 -0.000008844 0.000043774 -0.000100312 0.000319461 -0.000053019 0.000089229 0.000061713 -0.000001084 -0.000194728 -0.000239444 0.000052818 -0.000049198 -0.000032564 -0.000009168 0.000011189 0.000015587 0.000016421 -0.000011214 -0.000062029 0.000000812 0.000017014 0.000049656 -0.000005182 0.000014006 -0.000019957 0.000012415 -0.000277055 0.000077827 -0.000034628 0.000291383 -0.000197666 -0.000000596 338.31579999999985 AuxInfo=1/0/N:20,16,18,15,17,21,19,12,11,14,13,10,5,8,9,4,6,7,3,2,1/E:(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1,17.1,18.1,19.1/rA:28SSS1OOO1O1O1O1N2C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;;s11;s1s12;s2s11;s11;s12;s13;s14;s10s15s17;s16s18;s3s10;s15;s16;s17;s18;s20;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000118886 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H7NO6S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.31579999999985 0 1 AuxInfo=1/0/N:20,16,18,15,17,21,19,12,11,14,13,10,5,8,9,4,6,7,3,2,1/E:(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1,17.1,18.1,19.1/rA:28SSS1OOO1O1O1O1N2C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;;s11;s1s12;s2s11;s11;s12;s13;s14;s10s15s17;s16s18;s3s10;s15;s16;s17;s18;s20;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25706.inp" -scrdir="/scratch/" chk=000118886-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 000118886 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 32 32 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000325 0.000128 0.235800 0.032115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.852456e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2023.6331625687 248 568 248 88 88 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.31579999999985 AuxInfo=1/0/N:20,16,18,15,17,21,19,12,11,14,13,10,5,8,9,4,6,7,3,2,1/E:(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1,17.1,18.1,19.1/rA:28SSS1OOO1O1O1O1N2C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;;s11;s1s12;s2s11;s11;s12;s13;s14;s10s15s17;s16s18;s3s10;s15;s16;s17;s18;s20;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.099838 0.000000 7.659682 7.576770 0.000000 1.855291 7.293481 8.360807 0.000000 7.293501 1.857707 7.213016 7.114797 0.000000 1.616008 8.184430 7.157420 2.845769 8.275377 0.000000 1.618014 7.503032 8.955925 2.814168 8.002635 2.795562 0.000000 8.195611 1.616113 9.165963 8.287760 2.847537 9.429762 8.371121 0.000000 7.496596 1.619080 6.665486 7.995319 2.810638 8.350835 7.972532 2.796150 0.000000 5.167389 5.416099 2.831489 5.879133 5.242896 5.090821 6.395480 7.024163 4.862655 0.000000 4.226698 2.899574 6.464740 4.614443 3.349723 5.291457 4.815461 4.186853 3.397613 3.719521 0.000000 2.905314 4.222513 7.089956 3.353996 4.613564 4.186387 3.404759 5.295888 4.807925 4.258657 1.461210 0.000000 1.893893 5.341751 6.402148 2.754322 5.541405 2.858112 2.932178 6.577943 5.655145 3.666030 2.442528 1.430663 0.000000 5.351612 1.887244 7.545047 5.552585 2.757974 6.578957 5.669141 2.857653 2.925166 4.939917 1.432395 2.446534 3.730237 0.000000 4.686377 3.236882 5.069963 5.205654 3.394181 5.361897 5.565987 4.787247 3.151454 2.414602 1.427494 2.507617 2.796204 2.526128 0.000000 3.254560 4.680306 8.521792 3.419545 5.210181 4.801118 3.167805 5.364325 5.556896 5.690409 2.507553 1.431911 2.534313 2.796611 3.811674 0.000000 2.756411 5.556228 5.057940 3.637307 5.594805 2.982827 4.024163 6.990362 5.547291 2.420562 2.855496 2.496093 1.381721 4.285907 2.462187 3.816180 0.000000 5.560459 2.764589 8.874532 5.605907 3.659274 6.988739 5.553451 2.999449 4.028160 6.194716 2.496669 2.853246 4.281833 1.387636 3.811092 2.450032 5.159731 0.000000 4.120087 4.638588 4.202399 4.817366 4.624046 4.405553 5.255654 6.190964 4.399678 1.370910 2.462427 2.887937 2.420572 3.797923 1.404610 4.319579 1.437572 4.958977 0.000000 4.647288 4.115046 9.303601 4.645291 4.826938 6.194910 4.411314 4.412569 5.245504 6.502684 2.881442 2.458360 3.794614 2.418041 4.308793 1.395143 4.954340 1.426343 5.158944 0.000000 6.196933 6.272956 1.622227 6.906689 5.999506 5.897196 7.465705 7.884883 5.527031 1.209264 4.879537 5.467832 4.821482 6.027006 3.514674 6.899629 3.510639 7.324781 2.580174 7.695938 0.000000 5.777940 2.787188 4.879147 6.249030 2.900404 6.401047 6.631147 4.400560 2.363970 2.649383 2.190218 3.498631 3.888782 2.789030 1.092795 4.694290 3.448244 4.173832 2.158643 4.957604 3.495793 0.000000 2.797542 5.772550 9.116044 2.924276 6.252654 4.409991 2.374436 6.407393 6.620660 6.309874 3.494410 2.186334 2.789205 3.889518 4.690072 1.093011 4.168548 3.439650 4.961236 2.158096 7.506194 5.647247 0.000000 2.821767 6.619753 4.871845 3.798732 6.583064 2.424645 4.219683 8.075407 6.518777 2.673379 3.950241 3.480514 2.160581 5.380370 3.455510 4.694526 1.094751 6.225194 2.206711 5.922441 3.503709 4.353548 4.863316 0.000000 6.626704 2.822916 9.685806 6.598987 3.817628 8.075549 6.529697 2.436399 4.216989 7.095357 3.476710 3.948098 5.376182 2.156884 4.682614 3.446940 6.223284 1.094939 5.921916 2.204160 8.181565 4.860066 4.350808 7.297710 0.000000 5.240236 4.944409 10.388683 5.112811 5.672233 6.840167 4.742050 4.945442 6.152007 7.580218 3.975021 3.450172 4.690961 3.406710 5.402409 2.162137 5.930682 2.181392 6.228248 1.093630 8.777651 6.034085 2.487786 6.847944 2.531673 0.000000 2.364119 8.253876 9.150088 1.001509 8.073515 3.081612 3.016997 9.192012 8.980720 6.763881 5.591246 4.285231 3.663845 6.486935 6.197200 4.180892 4.508189 6.433745 5.754509 5.363011 7.747001 7.245767 3.494384 4.518176 7.391512 5.682281 0.000000 8.252971 2.365481 7.429314 8.073250 1.001355 9.177792 8.987091 3.079319 3.012252 5.772731 4.280400 5.589718 6.475012 3.665152 4.155657 6.200809 6.422128 4.528649 5.339811 5.763120 6.378708 3.468765 7.248924 7.373898 4.535912 6.567877 9.030999 0.000000 C11H7NO6S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.31579999999985 AuxInfo=1/0/N:20,16,18,15,17,21,19,12,11,14,13,10,5,8,9,4,6,7,3,2,1/E:(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1,17.1,18.1,19.1/rA:28SSS1OOO1O1O1O1N2C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;;s11;s1s12;s2s11;s11;s12;s13;s14;s10s15s17;s16s18;s3s10;s15;s16;s17;s18;s20;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2205644 0.1886277 0.1074733 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= 11628 NPrTT= 58429 LenC2= 9523 LenP2D= 29525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.48D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 235 235 235 235 236 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2120.94521858865 -2120.23437894012 0.710839648530 -2120.65215067071 -0.417771730591 -2119.99124858941 0.660902081303 -2121.89825959011 -1.907011000705 -2121.68400087119 0.214258718927 -2121.90142559220 -0.217424721011 -2121.95506206581 -0.053636473616 -2121.95786207867 -0.002800012856 -2121.95900730910 -0.001145230434 -2121.95913385197 -0.000126542869 -2121.95916052925 -0.000026677275 -2121.95916728094 -0.000006751698 -2121.95927849491 -0.000111213962 -2121.95927858063 -0.000000085720 -2121.95927438377 0.000004196856 -2121.95928050174 -0.000006117972 -2121.95928101804 -0.000000516296 -2121.95928105683 -0.000000038796 -2121.95928105737 -0.000000000534 -2121.95928105749 -0.000000000119 -2121.95928105769 -0.000000000198 -2121.95928105760 0.000000000089 -2121.95928105763 -0.000000000035 -2121.95928106 24 2.114731960008e+03 -9.052965514714e+03 2.792641111079e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206494 IEndB= 206494 NGot= 402653184 MDV= 402525083 LenX= 402525083 LenY= 402463138 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 87 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.62D-14 1.15D-09 XBig12= 1.48D+03 2.12D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.62D-14 1.15D-09 XBig12= 6.31D+02 4.67D+00. 84 vectors produced by pass 2 Test12= 1.62D-14 1.15D-09 XBig12= 3.61D+00 2.46D-01. 84 vectors produced by pass 3 Test12= 1.62D-14 1.15D-09 XBig12= 7.20D-03 1.85D-02. 83 vectors produced by pass 4 Test12= 1.62D-14 1.15D-09 XBig12= 8.44D-06 4.47D-04. 28 vectors produced by pass 5 Test12= 1.62D-14 1.15D-09 XBig12= 2.53D-09 6.01D-06. 4 vectors produced by pass 6 Test12= 1.62D-14 1.15D-09 XBig12= 6.40D-13 1.29D-07. 1 vectors produced by pass 7 Test12= 1.62D-14 1.15D-09 XBig12= 1.52D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 452 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.643 -19.680 379.799 -0.190 2.356 113.489 505.056 -108.640 973.736 -0.858 8.707 276.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2930.600S 2017-08-28T14:30:03.000+02:00 -88.34777 -88.34418 -88.10886 -18.82856 -18.82482 -18.81113 -18.81047 -18.80783 -18.80666 -14.07824 -10.03042 -10.02464 -10.00609 -10.00028 -9.99276 -9.98990 -9.97666 -9.96998 -9.96462 -9.96084 -9.96040 -7.93810 -7.93455 -7.71038 -5.95766 -5.95684 -5.95522 -5.95412 -5.95326 -5.95167 -5.73406 -5.72421 -5.72336 -1.03053 -1.02685 -0.94472 -0.94092 -0.93216 -0.92688 -0.92324 -0.86518 -0.82165 -0.78544 -0.75915 -0.74333 -0.72970 -0.68018 -0.67975 -0.65457 -0.62757 -0.58217 -0.56964 -0.52992 -0.51626 -0.50507 -0.49983 -0.48621 -0.47847 -0.46817 -0.45341 -0.44381 -0.43719 -0.43294 -0.43127 -0.41330 -0.40723 -0.40240 -0.39386 -0.39238 -0.38156 -0.37400 -0.36911 -0.35267 -0.32385 -0.31164 -0.30835 -0.30081 -0.29749 -0.29348 -0.29192 -0.28556 -0.28230 -0.27844 -0.27199 -0.26883 -0.26731 -0.24683 -0.23540 -0.15191 -0.14266 -0.13682 -0.11165 -0.09949 -0.08601 -0.05639 -0.05533 -0.04203 -0.03366 -0.02428 -0.01505 -0.00226 0.01734 0.01905 0.02823 0.03137 0.07903 0.08079 0.08759 0.10339 0.12108 0.12632 0.13913 0.15799 0.17494 0.18066 0.19957 0.20489 0.21091 0.21296 0.22191 0.23663 0.25173 0.25954 0.26652 0.27298 0.27864 0.28435 0.30260 0.30604 0.31738 0.31999 0.32940 0.33308 0.33461 0.34294 0.35265 0.35617 0.36938 0.37194 0.38132 0.38283 0.39915 0.40675 0.41194 0.42061 0.43613 0.44560 0.46903 0.48569 0.49464 0.50562 0.50940 0.51543 0.51859 0.53477 0.54704 0.55455 0.55725 0.56910 0.57440 0.58169 0.58440 0.59029 0.60823 0.61509 0.61969 0.63677 0.64220 0.65646 0.66779 0.69288 0.70988 0.71385 0.71906 0.73155 0.74052 0.75321 0.75962 0.76765 0.77322 0.77731 0.79870 0.80577 0.81340 0.82178 0.82714 0.84179 0.85835 0.87043 0.89288 0.89739 0.92606 0.94880 0.96162 0.97676 1.00255 1.01394 1.05259 1.07382 1.09645 1.14439 1.16540 1.17979 1.19970 1.22427 1.25178 1.27726 1.30113 1.31586 1.37939 1.39188 1.41361 1.42684 1.57906 1.58560 4.98598 4.99510 5.03067 5.03480 5.07547 5.07873 5.08091 5.08810 5.15932 7.28572 7.33990 7.44686 22.21730 22.36589 22.42653 22.51088 22.53610 22.57109 22.62806 22.64393 22.68402 22.71942 22.74352 31.45078 41.32973 41.33263 41.38430 41.38791 41.42739 41.43328 191.51473 191.57965 191.69656 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S S O O O O O O N C C C C C C C C C C C H H H H H H H 0.970128 0.964699 0.190599 -0.558007 -0.559535 -0.487563 -0.488639 -0.491421 -0.490879 0.319328 0.563359 0.515207 -0.230532 -0.268226 -0.592251 -0.378256 -0.485354 -0.268350 0.555348 -0.245653 -0.793762 0.309776 0.292429 0.322324 0.302422 0.256155 0.388835 0.387820 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S S O O O O O O N C C C C C C C C C C C 0.970128 0.964699 0.190599 -0.169172 -0.171714 -0.487563 -0.488639 -0.491421 -0.490879 0.319328 0.563359 0.515207 -0.230532 -0.268226 -0.282475 -0.085827 -0.163031 0.034071 0.555348 0.010502 -0.793762 0.00000 -5.13054923e-02 -9.86955894e-01 1.04844430e+00 2.59643180e+02 -1.96800913e+01 3.79799179e+02 -1.89779434e-01 2.35552025e+00 1.13489363e+02 -5.1375 -3.0011 -0.0023 -0.0020 -0.0016 2.4833 12.7191 28.7493 37.6350 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6864 28.7454 37.6287 40.7500 57.1382 100.3612 110.1722 125.9697 145.7509 172.6782 174.6229 182.4866 196.0861 213.3458 226.5482 232.3813 242.7663 261.6946 297.6589 305.2590 313.1882 319.6626 327.5339 349.3051 366.3815 409.7045 420.5689 427.0687 435.6332 471.9355 507.9001 531.0904 536.5487 553.7347 558.8151 594.8456 614.4617 659.9901 694.6089 766.6919 794.1672 814.4055 832.9002 835.4444 844.6643 912.9507 920.3544 933.0605 945.3205 960.4185 964.6497 998.7034 1010.9622 1045.0415 1047.4591 1081.3198 1125.1063 1191.4385 1203.7828 1271.7756 1286.5256 1333.4846 1375.6137 1409.7478 1432.7446 1449.9962 1487.6200 1548.4075 1601.8601 1631.3232 2187.5684 3152.9670 3159.5639 3164.9967 3174.7289 3182.1977 3481.0770 3482.5943 19.2480 10.0975 11.2248 9.5664 8.5635 6.6275 11.0573 8.8874 9.1394 2.6565 2.1706 2.9904 11.4359 4.9989 2.3857 3.3595 4.5286 4.9895 5.1460 8.0511 9.2412 9.3000 10.6586 6.3181 9.5541 12.3472 11.1308 10.3356 10.7778 5.6603 6.4390 4.0046 11.8277 7.7492 6.6019 5.4817 8.3818 3.6162 9.2585 1.5663 7.0932 7.3979 12.3367 6.4950 2.5107 7.1649 1.5801 1.7263 1.4739 9.8440 13.8879 1.3870 4.3582 1.1691 1.1724 2.1213 2.5432 1.2773 1.7601 1.7986 3.6890 1.8748 3.4837 3.8980 3.4926 3.6058 3.7899 7.1339 6.0142 7.2660 12.9004 1.0896 1.0931 1.0913 1.0937 1.0993 1.0662 1.0662 0.0018 0.0049 0.0094 0.0094 0.0165 0.0393 0.0791 0.0831 0.1144 0.0467 0.0390 0.0587 0.2591 0.1341 0.0721 0.1069 0.1572 0.2013 0.2686 0.4420 0.5341 0.5599 0.6737 0.4542 0.7556 1.2211 1.1600 1.1107 1.2051 0.7428 0.9787 0.6655 2.0062 1.3999 1.2147 1.1428 1.8646 0.9281 2.6319 0.5424 2.6358 2.8909 5.0424 2.6709 1.0554 3.5185 0.7886 0.8855 0.7760 5.3499 7.6142 0.8151 2.6244 0.7523 0.7579 1.4614 1.8968 1.0682 1.5028 1.7140 3.5975 1.9641 3.8840 4.5643 4.2241 4.4667 4.9416 10.0774 9.0924 11.3927 36.3727 6.3819 6.4294 6.4407 6.4950 6.5589 7.6124 7.6190 0.0038 0.6510 0.0563 1.1260 0.0032 0.5802 2.4310 1.5922 0.8925 8.7151 57.5707 6.2259 1.5744 6.6588 52.3178 11.8641 15.6150 18.7120 70.3381 20.5583 7.6591 7.8960 6.6937 12.1653 7.4759 4.2106 135.6437 16.4208 0.3715 33.1102 17.4751 28.1635 162.4720 56.2123 3.4081 16.8603 32.6287 20.1523 3.1635 22.2870 41.6428 21.2486 88.0900 12.3451 72.7878 16.7222 4.4101 34.2418 8.8403 121.2013 26.2849 1.0606 43.7542 71.7582 83.8256 1.1449 5.3384 7.5190 0.3753 1.5011 30.0756 26.1623 4.7967 9.3317 1.8975 25.6191 64.9890 17.1681 62.5849 110.3753 1963.1933 6.5029 15.7205 7.9983 10.4612 1.9968 57.0219 52.2260 16 16 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.05 -0.14 0.00 -0.08 0.15 0.00 0.60 -0.02 0.00 -0.02 -0.15 0.00 -0.11 0.16 0.00 -0.10 -0.19 0.01 0.01 -0.14 -0.01 -0.03 0.20 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