Gaussian 09 GINC-KIMIK2063 CBGUSER 000299069 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.17749999999995 0 1 AuxInfo=1/0/N:12,13,14,11,10,8,7,6,5,9,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s1s3s4;s7;s8s10;s4;s4;s2;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7230.inp" -scrdir="/scratch/" chk=000299069.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299069 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 4 5 5 6 7 7 8 8 10 10 11 12 12 12 13 13 13 14 14 14 5 9 6 14 9 9 12 13 6 7 8 10 15 11 16 11 17 18 19 20 21 22 23 24 25 26 27 1.7473 1.8127 1.3742 1.45 1.2125 1.3765 1.4772 1.4812 1.4132 1.3898 1.3988 1.403 1.0967 1.4007 1.0837 1.3963 1.0875 1.0905 1.1021 1.1072 1.1059 1.1088 1.1022 1.102 1.0935 1.0934 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 9 9 12 1 1 6 2 2 5 5 5 10 6 6 11 1 1 3 7 7 11 8 8 10 4 4 4 19 19 20 4 4 4 22 22 23 2 2 2 25 25 26 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 14 12 13 13 6 7 7 5 8 8 10 15 15 11 16 16 3 4 4 11 17 17 10 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 104.6859 117.5574 123.0634 119.5563 117.3642 114.1134 125.9782 119.8726 112.3557 126.5753 121.0638 119.4349 120.3367 120.2155 118.2475 121.5761 120.1762 123.2229 112.0462 124.718 120.3273 119.4775 120.1948 121.0535 119.1577 119.7887 110.8868 111.0624 111.2159 107.3538 107.608 108.5586 110.1793 110.6598 110.8379 107.8321 107.9448 109.2963 110.3754 110.2781 101.6444 112.0483 110.9935 111.0401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 5 5 14 14 6 6 6 12 12 13 13 9 9 9 13 13 13 9 9 9 12 12 12 1 1 7 7 1 1 6 6 2 2 5 5 5 5 15 15 6 6 16 16 7 7 17 17 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 5 5 9 9 6 6 14 14 14 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 6 7 3 4 5 8 25 26 27 1 3 1 3 19 20 21 19 20 21 22 23 24 22 23 24 2 8 2 8 10 15 10 15 11 16 11 16 11 17 11 17 10 18 10 18 8 18 8 18 147.4571 -34.7391 12.8737 -168.374 -177.6637 3.1692 60.9997 -63.3422 178.8228 1.1971 179.9272 -177.3036 1.4265 176.1479 56.8688 -64.1524 -5.3206 -124.5998 114.379 -0.9567 -120.117 118.4567 -179.5418 61.2978 -60.1284 -1.3276 177.8915 -179.2782 -0.059 -177.7954 3.507 -0.1071 -178.8047 179.274 -0.8881 0.1733 -179.9889 0.1559 -179.6189 178.8552 -0.9196 -0.1244 179.8616 -179.9645 0.0215 -0.039 179.9751 179.7342 -0.2517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 162 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 27 27 27 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= 6555 NPrTT= 32717 LenC2= 5965 LenP2D= 19410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.84D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00100 0.00455 0.00840 0.00993 0.01060 0.01757 0.02020 0.02032 0.02086 0.02087 0.02101 0.02112 0.02120 0.02164 0.02237 0.02368 0.06054 0.07168 0.07275 0.07478 0.07577 0.09986 0.10618 0.13640 0.15640 0.15695 0.15933 0.15988 0.16004 0.16012 0.16036 0.16057 0.16113 0.16326 0.16456 0.16612 0.17690 0.21162 0.22115 0.23316 0.23444 0.24868 0.25034 0.25559 0.26539 0.28625 0.30798 0.32713 0.33009 0.33138 0.33404 0.33437 0.33590 0.33895 0.33968 0.34362 0.34422 0.34537 0.34848 0.35159 0.35470 0.35577 0.37270 0.39099 0.39962 0.42340 0.43118 0.45611 0.46389 0.46808 0.50379 0.52299 0.54645 0.86094 RFO step: Lambda=-7.80666884D-09. 1 2 3 0.00112347 0.00000109 0.00000000 0.00000100 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.46811 3.61342 2.64729 2.76735 2.37356 2.61199 2.78139 2.79082 2.69322 2.66393 2.67943 2.67189 2.06459 2.66995 2.06708 2.66581 2.06830 2.07078 2.08753 2.08196 2.09300 2.07845 2.09078 2.09154 2.09275 2.09298 2.07840 1.75279 2.05422 2.17885 2.06813 2.03458 2.07044 2.12072 2.09135 2.03423 2.16189 2.08704 2.10360 2.07920 2.10025 2.09377 2.10194 2.08748 2.14046 1.96461 2.17790 2.08766 2.09093 2.10460 2.10291 2.08233 2.09794 1.90002 1.93258 1.95163 1.88569 1.89414 1.89826 1.89885 1.92545 1.92689 1.90476 1.90828 1.89943 1.94406 1.94403 1.83101 1.91359 1.91500 1.91454 2.24047 -0.94081 0.16126 -3.00146 -3.12551 0.02406 1.05749 -1.08496 3.12814 0.03515 -3.12810 -3.04285 0.07708 2.55723 0.48665 -1.63331 -0.64684 -2.71743 1.44580 -0.00957 -2.09851 2.08457 -3.09281 1.10143 -0.99868 -0.02801 3.10597 -3.13060 0.00338 -3.11222 0.04696 -0.01078 -3.13479 3.13788 -0.00516 0.00449 -3.13854 0.01023 -3.13262 3.13402 -0.00882 -0.00507 3.14062 3.13795 0.00045 -0.00226 3.13521 3.14060 -0.00513 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00020 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00010 -0.00001 0.00006 -0.00002 0.00001 -0.00007 0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00008 -0.00002 -0.00006 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00004 -0.00001 0.00006 -0.00009 -0.00006 0.00007 0.00003 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00069 0.00063 0.00033 0.00015 -0.00005 -0.00016 0.00017 0.00016 0.00017 0.00099 0.00081 0.00005 -0.00013 -0.00047 -0.00053 -0.00048 0.00045 0.00039 0.00044 0.00178 0.00182 0.00181 0.00092 0.00096 0.00094 -0.00007 0.00003 -0.00002 0.00008 0.00000 0.00001 -0.00006 -0.00004 0.00005 0.00006 -0.00005 -0.00005 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00005 -0.00004 0.00004 -0.00006 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00002 -0.00006 0.00004 0.00000 0.00000 0.00001 0.00008 -0.00004 -0.00005 0.00001 -0.00002 -0.00004 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00051 -0.00049 0.00000 0.00000 -0.00050 -0.00032 0.00020 0.00021 0.00018 0.00031 0.00030 -0.00019 -0.00019 -0.00110 -0.00116 -0.00111 -0.00060 -0.00067 -0.00061 0.00078 0.00078 0.00078 0.00032 0.00032 0.00032 0.00011 -0.00006 0.00010 -0.00007 0.00001 -0.00001 0.00003 0.00001 -0.00012 -0.00013 0.00007 0.00006 0.00002 -0.00001 0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00011 -0.00021 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00007 -0.00002 0.00008 0.00003 -0.00003 -0.00003 -0.00002 0.00005 0.00003 -0.00001 -0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00004 -0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00007 -0.00001 -0.00008 0.00007 -0.00001 -0.00003 0.00001 0.00014 -0.00013 -0.00010 0.00008 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00018 0.00014 0.00034 0.00015 -0.00055 -0.00047 0.00036 0.00037 0.00035 0.00130 0.00111 -0.00014 -0.00033 -0.00157 -0.00169 -0.00159 -0.00015 -0.00028 -0.00017 0.00256 0.00260 0.00259 0.00124 0.00128 0.00126 0.00004 -0.00003 0.00009 0.00001 0.00001 0.00001 -0.00003 -0.00004 -0.00006 -0.00007 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 3.46822 3.61321 2.64728 2.76734 2.37358 2.61201 2.78136 2.79085 2.69321 2.66392 2.67944 2.67190 2.06458 2.66994 2.06708 2.66581 2.06830 2.07078 2.08755 2.08196 2.09299 2.07844 2.09081 2.09150 2.09274 2.09298 2.07840 1.75287 2.05421 2.17892 2.06815 2.03455 2.07041 2.12069 2.09140 2.03426 2.16188 2.08702 2.10356 2.07922 2.10027 2.09375 2.10195 2.08748 2.14051 1.96461 2.17786 2.08767 2.09094 2.10458 2.10292 2.08233 2.09792 1.90009 1.93257 1.95155 1.88576 1.89413 1.89823 1.89886 1.92559 1.92676 1.90466 1.90836 1.89943 1.94404 1.94404 1.83102 1.91360 1.91499 1.91454 2.24065 -0.94067 0.16159 -3.00131 -3.12606 0.02359 1.05786 -1.08459 3.12849 0.03646 -3.12699 -3.04299 0.07675 2.55566 0.48496 -1.63490 -0.64700 -2.71770 1.44563 -0.00700 -2.09591 2.08715 -3.09157 1.10270 -0.99742 -0.02796 3.10594 -3.13051 0.00339 -3.11221 0.04697 -0.01081 -3.13482 3.13781 -0.00523 0.00451 -3.13853 0.01025 -3.13261 3.13405 -0.00881 -0.00509 3.14061 3.13794 0.00045 -0.00225 3.13520 3.14062 -0.00512 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.004622 0.001123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.864977e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 4 5 5 6 7 7 8 8 10 10 11 12 12 12 13 13 13 14 14 14 5 9 6 14 9 9 12 13 6 7 8 10 15 11 16 11 17 18 19 20 21 22 23 24 25 26 27 1.8352 1.9121 1.4009 1.4644 1.256 1.3822 1.4718 1.4768 1.4252 1.4097 1.4179 1.4139 1.0925 1.4129 1.0939 1.4107 1.0945 1.0958 1.1047 1.1017 1.1076 1.0999 1.1064 1.1068 1.1074 1.1076 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A42 A43 A44 5 6 9 9 12 1 1 6 2 2 5 5 5 10 6 6 11 1 1 3 7 7 11 8 8 10 4 4 4 19 19 20 4 4 4 22 22 23 2 2 2 25 25 26 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 14 12 13 13 6 7 7 5 8 8 10 15 15 11 16 16 3 4 4 11 17 17 10 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 100.4277 117.6982 124.8389 118.4949 116.5728 118.6276 121.5081 119.8253 116.5528 123.8673 119.5783 120.5273 119.1293 120.3357 119.964 120.4323 119.6036 122.6394 112.564 124.7845 119.6141 119.8013 120.5846 120.4877 119.3087 120.2032 108.863 110.7287 111.8204 108.042 108.5263 108.7626 108.7961 110.3203 110.4026 109.1347 109.3365 108.8291 111.3864 111.3846 104.9091 109.6409 109.7216 109.6951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 5 5 14 14 6 6 6 12 12 13 13 9 9 9 13 13 13 9 9 9 12 12 12 1 1 7 7 1 1 6 6 2 2 5 5 5 5 15 15 6 6 16 16 7 7 17 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 5 5 9 9 6 6 14 14 14 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 6 7 3 4 5 8 25 26 27 1 3 1 3 19 20 21 19 20 21 22 23 24 22 23 24 2 8 2 8 10 15 10 15 11 16 11 16 11 17 11 17 10 18 10 18 8 18 8 128.3696 -53.9044 9.2394 -171.9711 -179.0784 1.3787 60.5898 -62.1635 179.2294 2.0142 -179.2269 -174.3426 4.4164 146.5187 27.8829 -93.5819 -37.0613 -155.6971 82.8381 -0.5481 -120.2358 119.4368 -177.2051 63.1072 -57.2201 -1.6046 177.9589 -179.3699 0.1936 -178.317 2.6907 -0.6177 -179.61 179.7871 -0.2954 0.2572 -179.8253 0.5859 -179.4856 179.566 -0.5055 -0.2904 179.9442 179.7914 0.026 -0.1292 179.6341 179.9429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.17749999999995 AuxInfo=1/0/N:12,13,14,11,10,8,7,6,5,9,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s1s3s4;s7;s8s10;s4;s4;s2;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.669683 0.000000 2.676690 4.906171 0.000000 2.655868 5.089097 2.294778 0.000000 1.747336 2.315762 3.011586 4.049069 0.000000 2.658581 1.374151 4.333000 5.132453 1.413217 0.000000 2.799680 3.610758 2.852346 4.568192 1.389834 2.425982 0.000000 3.989306 2.477031 5.255119 6.387530 2.448235 1.398800 2.827234 0.000000 1.812704 4.287524 1.212538 1.376457 2.818702 4.037818 3.199888 5.197169 0.000000 4.073253 4.149218 4.102700 5.934553 2.411726 2.783187 1.402963 2.434986 4.563552 0.000000 4.530977 3.709552 5.139731 6.708328 2.791019 2.402723 2.428207 1.400670 5.390814 1.396281 0.000000 2.896862 4.985303 3.639680 1.477159 4.580253 5.403324 5.420167 6.769838 2.509019 6.777609 7.347515 0.000000 4.071630 6.501423 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2.185895 3.920019 1.093852 6.088087 3.437715 2.172475 7.781447 8.435742 2.549368 5.012522 0.000000 5.014893 5.329950 4.539304 6.584052 3.439881 3.931278 2.176062 3.445368 5.228779 1.094496 2.181547 7.591185 7.293702 6.202182 2.509684 4.343517 0.000000 5.757250 4.651772 5.946366 7.796216 3.922899 3.439713 3.437304 2.170896 6.429884 2.178567 1.095809 8.609496 8.712705 4.931834 4.345319 2.489653 2.518851 0.000000 4.001797 6.118239 4.398843 2.106653 5.680114 6.480430 6.474780 7.830979 3.348898 7.822713 8.413652 1.104676 2.613817 7.295179 6.210151 8.560501 8.533046 9.488175 0.000000 2.508163 4.526647 3.941575 2.127918 4.269416 4.965483 5.260888 6.365558 2.704113 6.596450 7.059739 1.101726 3.413187 5.742308 5.185312 7.064821 7.417919 8.147692 1.785493 0.000000 3.394492 6.003162 4.237193 2.145905 5.172085 6.177158 5.820408 7.523165 3.104136 7.231517 7.971832 1.107567 2.989316 7.324594 5.410675 8.355210 7.871995 9.062243 1.795696 1.795961 0.000000 4.388890 6.713105 2.323519 2.106535 5.213298 6.341037 5.241540 7.303369 2.496704 6.367785 7.308267 3.428294 1.099867 8.023034 4.653431 8.229998 6.699957 8.241302 3.658151 4.210050 3.902288 0.000000 4.797885 6.940635 3.559356 2.130731 5.989075 6.928661 6.388289 8.058306 3.189715 7.593590 8.344918 2.814511 1.106393 8.151044 5.968612 8.871481 8.098568 9.330238 2.488952 3.652501 3.479568 1.797660 0.000000 4.730890 7.387042 3.591929 2.132068 6.018822 7.201894 6.199885 8.337552 3.186130 7.485525 8.454494 2.772403 1.106794 8.747010 5.531195 9.270926 7.863569 9.459529 2.845112 3.827079 2.850646 1.800236 1.799871 0.000000 4.961557 2.133935 6.253294 6.943371 4.101797 2.773632 5.124700 2.860787 6.037883 5.172338 4.205086 7.164867 8.116080 1.107433 6.122004 2.352447 6.198946 4.718755 7.717052 6.302530 7.912329 8.122902 8.288098 9.035122 0.000000 4.959384 2.134010 6.833812 7.398518 4.118187 2.784761 5.139383 2.864476 6.470095 5.186095 4.213726 7.438811 8.730395 1.107560 6.140783 2.342803 6.213928 4.723403 8.135330 6.494869 7.978445 8.818927 9.056122 9.512567 1.810426 0.000000 4.715311 2.045225 6.645329 6.749250 4.448794 3.325261 5.729339 3.946363 6.088280 6.110972 5.354040 6.593700 8.058529 1.099839 6.611198 3.643351 7.197204 6.028749 7.100354 5.582430 7.255384 8.302759 8.195664 8.874519 1.805016 1.804826 0.000000 1.0502004 0.3599163 0.2897156 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= 168 168 168 168 168 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 32717 LenC2= 5933 LenP2D= 19189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.44D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -990.945892593196 -990.696239460385 0.249653132811 -991.140306989105 -0.444067528720 -991.201374964433 -0.061067975328 -991.235158697191 -0.033783732758 -991.247232775873 -0.012074078682 -991.248160243293 -0.000927467419 -991.248215978153 -0.000055734861 -991.248229398786 -0.000013420633 -991.248299675687 -0.000070276900 -991.248299088643 0.000000587044 -991.248299986900 -0.000000898258 -991.248300009138 -0.000000022238 -991.248300054200 -0.000000045062 -991.248300056135 -0.000000001935 -991.248300056217 -0.000000000082 -991.248300056219 -0.000000000002 -991.248300056232 -0.000000000012 -991.248300056 18 9.881131795155e+02 -4.326590020150e+03 1.349354204369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.35085629e-01 1.18503193e+00 -9.24893934e-02 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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025221915 0.028584150 -0.024813124 -0.000251465 0.013065018 -0.002068625 -0.018208025 -0.062157764 0.036624574 0.017677808 0.004197942 0.001127348 -0.017426756 -0.008660482 0.006658142 0.002494820 -0.006110388 -0.000642936 0.004473704 -0.017360832 0.000147162 -0.000975641 0.003386489 0.000113970 0.024766788 0.035145021 -0.018865619 -0.002058006 -0.007431848 0.002012741 -0.011926214 -0.003480163 0.002943800 -0.001766584 0.003152532 -0.000588770 -0.006207206 -0.005451347 0.001955894 0.013305315 0.003360632 -0.003529585 -0.002902017 0.003464165 -0.000566132 -0.004355962 0.005565668 -0.000061136 -0.001558088 -0.004631176 0.000783572 -0.003676183 -0.000767814 0.000572872 0.000324653 -0.004001657 0.002122716 -0.000286057 -0.001084761 -0.001344961 -0.000329457 0.001029316 -0.000423918 -0.001290125 0.005203269 -0.003277875 0.001360662 0.002348147 0.000943119 0.002153481 0.000418143 -0.002260263 -0.005637257 0.003243341 0.006305894 -0.007854407 0.002438034 -0.004110392 -0.005069695 0.006536365 0.000241532 0.062157764 0.012200657 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -991.263847556462 -991.263866536266 -0.000018979804 -991.263866514216 0.000000022050 -991.263866594761 -0.000000080546 -991.263866602976 -0.000000008215 -991.263866604745 -0.000000001769 -991.263866604812 -0.000000000067 -991.263866604791 0.000000000021 -991.263866604796 -0.000000000005 -991.263866605 9 9.872934700710e+02 -4.286408512183e+03 1.329785329800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.085680 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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 H 1S 2S 16 H 1S 2S 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 26 H 1S 2S 27 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|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|26 H 1S|2S|27 H 1S|2S 0.74107 1.22731 0.97841 1.00700 1.08285 0.85275 1.78910 1.80585 1.79979 0.21205 0.20968 0.21099 0.58310 0.79440 0.71175 0.34023 0.80626 0.70565 1.13233 0.85935 0.94651 0.89832 1.16968 0.95990 1.29943 0.36611 0.15744 0.46927 1.13253 0.85917 0.97499 0.85636 1.23098 1.06230 1.08293 0.39110 0.31660 0.31985 1.15917 0.83118 0.82028 0.66565 0.94173 1.06910 1.06786 0.05436 0.24925 0.24904 1.17437 0.81401 0.73662 0.65098 0.82087 0.92699 0.84066 0.01399 0.08145 0.23365 1.17446 0.81390 0.77545 0.32597 0.93060 0.77794 0.81926 -0.12046 -0.03700 0.17842 1.17442 0.81405 0.76088 0.50620 0.92213 0.92042 0.75875 0.02150 0.06627 0.20430 1.17432 0.81415 0.74745 0.51485 0.89323 0.93141 0.81335 0.10573 0.07544 0.27493 1.17460 0.81430 0.78414 0.37044 0.84868 0.80626 0.81200 0.07008 0.14968 0.15206 1.17438 0.81418 0.75228 0.52499 0.89610 0.93413 0.78626 0.00455 0.13680 0.23976 1.17442 0.81413 0.75531 0.53471 0.92763 0.90880 0.76475 0.13068 -0.01921 0.23686 1.17425 0.81443 0.73405 0.70263 0.93379 0.87170 0.88635 0.17713 0.15973 0.15410 1.17426 0.81439 0.73385 0.70275 0.88264 0.91262 0.89074 0.15920 0.18798 0.16076 1.17435 0.81431 0.74842 0.68753 0.86840 0.80600 0.96008 0.15614 0.13582 0.18592 0.51287 0.22201 0.51580 0.24418 0.51548 0.25539 0.51600 0.26000 0.51099 0.26333 0.50792 0.22796 0.50968 0.24953 0.50486 0.21708 0.51074 0.25793 0.51089 0.26115 0.51143 0.26586 0.51160 0.26766 0.51299 0.24169 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 S O O N C C C C C C C C C C H H H H H H H H H H H H H 0.141786 -0.258348 -0.226815 -0.107627 -0.293588 0.361447 -0.148906 -0.344859 0.017752 -0.263421 -0.228104 -0.608163 -0.619168 -0.536977 0.265126 0.240022 0.229131 0.224000 0.225683 0.264121 0.240792 0.278058 0.231331 0.227964 0.222708 0.220736 0.245319 0.00000 4.48777253e-01 8.62590904e-01 -8.62042902e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1407 2.1925 -0.2191 2.4812 -60.1938 -81.2649 -95.7608 -4.5995 -1.9179 1.6994 18.8793 -2.1917 -16.6876 -4.5995 -1.9179 1.6994 9.3707 13.3743 54.9692 -46.5386 7.5959 26.0755 -9.1217 0.5123 13.1612 2.0329 -3054.1690 -1041.4329 -370.0776 157.0966 -64.0198 151.8117 105.5777 -49.1600 113.5425 -708.9713 -658.7891 -269.5669 11.8447 -18.2346 60.3338 0 -991.2638666 4.387E-9 1.042E-5 14.0363257,-1.6294727,-12.406853,-3.4195872,-1.4259421,1.2634355 C01 [X(C10H13N1O2S1)] 0.4487773 0.8625909 -0.0862043 @ 0.000035517 -0.000012429 0.000008969 -0.000002017 -0.000007055 0.000021804 0.000002397 0.000003148 0.000001812 0.000016439 -0.000020075 -0.000042441 -0.000032981 -0.000002419 0.000004500 0.000010610 0.000010885 -0.000005232 0.000011016 -0.000003120 -0.000001000 -0.000003545 -0.000001763 0.000007476 -0.000031815 0.000016249 -0.000008689 -0.000001103 -0.000002559 0.000005081 0.000002918 0.000001518 0.000004762 -0.000005229 0.000015881 0.000015296 0.000005240 0.000005188 -0.000000146 -0.000004011 -0.000001981 -0.000010619 -0.000000343 0.000000984 0.000000524 -0.000000265 -0.000001081 0.000006466 -0.000001292 -0.000000003 0.000005326 0.000000523 -0.000002173 0.000006716 0.000003876 -0.000001354 -0.000007600 -0.000006916 -0.000002236 -0.000010093 -0.000004382 0.000000836 -0.000003752 0.000004549 0.000001830 -0.000004946 0.000004336 -0.000000432 -0.000002703 -0.000001261 0.000001568 -0.000004541 0.000002876 0.000000365 0.000004954 -0.000002557 -0.000000807 0.000006447 -0.000002581 0.000001034 0.000001630 198.17749999999995 AuxInfo=1/0/N:12,13,14,11,10,8,7,6,5,9,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s1s3s4;s7;s8s10;s4;s4;s2;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000299069 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H13NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.17749999999995 0 1 AuxInfo=1/0/N:12,13,14,11,10,8,7,6,5,9,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s1s3s4;s7;s8s10;s4;s4;s2;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8444.inp" -scrdir="/scratch/" chk=000299069-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 000299069 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000159 0.000040 0.034924 0.015009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.689334e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 978.0658710101 174 400 174 56 56 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 27 27 27 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 0 198.17749999999995 AuxInfo=1/0/N:12,13,14,11,10,8,7,6,5,9,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s1s3s4;s7;s8s10;s4;s4;s2;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.952736 0.000000 2.797249 4.824450 0.000000 2.755911 5.271156 2.338579 0.000000 1.835245 2.403880 3.023993 4.141050 0.000000 2.811693 1.400887 4.183513 5.197375 1.425191 0.000000 2.838928 3.702341 2.968120 4.646621 1.409690 2.452928 0.000000 4.136682 2.487317 5.039201 6.419660 2.456940 1.417896 2.826223 0.000000 1.912137 4.366464 1.256032 1.382204 2.880052 4.028074 3.291347 5.157328 0.000000 4.155815 4.235777 4.083929 5.979366 2.451774 2.836801 1.413903 2.451259 4.602629 0.000000 4.661607 3.759448 4.991830 6.744000 2.827105 2.451077 2.441395 1.412875 5.385258 1.410684 0.000000 3.009324 5.397883 3.695513 1.471848 4.742668 5.641518 5.507192 6.994980 2.530060 6.884492 7.523213 0.000000 4.161624 6.596782 2.817366 1.476841 5.335073 6.427427 5.598799 7.541634 2.457492 6.844989 7.715914 2.508411 0.000000 4.407388 1.464417 6.155946 6.620650 3.742080 2.452370 4.904797 2.874353 5.762703 5.129914 4.286861 6.677804 7.911418 0.000000 2.964716 4.566114 2.572705 4.264869 2.163393 3.438568 1.092533 3.918705 2.991327 2.180168 3.434610 5.225806 5.064035 5.864864 0.000000 4.997296 2.761417 6.012951 7.294009 3.452796 2.185895 3.920019 1.093852 6.088087 3.437715 2.172475 7.781447 8.435741 2.549369 5.012522 0.000000 5.014893 5.329950 4.539304 6.584052 3.439882 3.931279 2.176063 3.445367 5.228779 1.094497 2.181547 7.591184 7.293701 6.202183 2.509683 4.343517 0.000000 5.757251 4.651772 5.946367 7.796217 3.922899 3.439714 3.437304 2.170896 6.429884 2.178567 1.095809 8.609496 8.712705 4.931834 4.345319 2.489653 2.518852 0.000000 4.001798 6.118239 4.398843 2.106653 5.680115 6.480430 6.474780 7.830979 3.348899 7.822713 8.413653 1.104677 2.613818 7.295179 6.210152 8.560501 8.533046 9.488176 0.000000 2.508163 4.526647 3.941575 2.127917 4.269416 4.965483 5.260888 6.365558 2.704112 6.596449 7.059740 1.101726 3.413186 5.742309 5.185312 7.064822 7.417919 8.147692 1.785492 0.000000 3.394491 6.003161 4.237192 2.145905 5.172085 6.177158 5.820408 7.523165 3.104136 7.231517 7.971832 1.107566 2.989316 7.324594 5.410675 8.355210 7.871995 9.062244 1.795696 1.795960 0.000000 4.388890 6.713104 2.323519 2.106535 5.213298 6.341037 5.241539 7.303368 2.496704 6.367785 7.308267 3.428294 1.099867 8.023035 4.653431 8.229998 6.699957 8.241302 3.658151 4.210050 3.902288 0.000000 4.797885 6.940635 3.559356 2.130731 5.989075 6.928660 6.388288 8.058306 3.189715 7.593589 8.344918 2.814511 1.106392 8.151044 5.968612 8.871481 8.098568 9.330238 2.488952 3.652501 3.479567 1.797660 0.000000 4.730890 7.387042 3.591929 2.132068 6.018822 7.201894 6.199886 8.337552 3.186131 7.485525 8.454495 2.772402 1.106795 8.747011 5.531195 9.270926 7.863569 9.459530 2.845112 3.827079 2.850646 1.800237 1.799871 0.000000 4.961557 2.133936 6.253294 6.943371 4.101796 2.773631 5.124699 2.860787 6.037883 5.172337 4.205086 7.164866 8.116079 1.107433 6.122003 2.352447 6.198946 4.718755 7.717053 6.302530 7.912329 8.122902 8.288098 9.035122 0.000000 4.959384 2.134010 6.833813 7.398518 4.118187 2.784761 5.139382 2.864476 6.470095 5.186095 4.213727 7.438811 8.730395 1.107560 6.140783 2.342803 6.213929 4.723404 8.135330 6.494869 7.978444 8.818926 9.056121 9.512567 1.810425 0.000000 4.715311 2.045226 6.645329 6.749250 4.448794 3.325261 5.729339 3.946364 6.088280 6.110972 5.354040 6.593700 8.058529 1.099839 6.611198 3.643351 7.197205 6.028749 7.100355 5.582431 7.255384 8.302759 8.195664 8.874520 1.805016 1.804825 0.000000 C10H13NO2S 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 0 198.17749999999995 AuxInfo=1/0/N:12,13,14,11,10,8,7,6,5,9,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s1s3s4;s7;s8s10;s4;s4;s2;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0502004 0.3599164 0.2897157 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= 6555 NPrTT= 32717 LenC2= 5933 LenP2D= 19189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.44D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -990.970376827611 -990.564524401613 0.405852425999 -991.066247247651 -0.501722846038 -991.247816840003 -0.181569592353 -991.250281110683 -0.002464270680 -991.263193198352 -0.012912087670 -991.263603058339 -0.000409859987 -991.263775046996 -0.000171988656 -991.263804289749 -0.000029242753 -991.263809390163 -0.000005100415 -991.263920860077 -0.000111469913 -991.263920956462 -0.000000096385 -991.263920951091 0.000000005371 -991.263921068841 -0.000000117750 -991.263921095590 -0.000000026748 -991.263921096075 -0.000000000485 -991.263921096118 -0.000000000043 -991.263921096134 -0.000000000015 -991.263921096 18 9.872931288740e+02 -4.286407883359e+03 1.329784962379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595599. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.87D-15 1.19D-09 XBig12= 3.31D+02 1.07D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.87D-15 1.19D-09 XBig12= 1.51D+02 2.92D+00. 81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 1.12D+00 1.05D-01. 81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 3.86D-04 1.57D-03. 55 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 4.34D-08 2.13D-05. 6 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 3.84D-12 2.67D-07. 3 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 8.07D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 388 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.858 10.141 149.571 -5.995 -1.900 83.990 325.094 23.613 306.702 -20.185 -20.814 147.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1092.400S 2018-04-20T12:39:59.000+02:00 -88.08569 -18.79130 -18.74310 -14.04367 -10.01342 -9.96654 -9.95037 -9.93575 -9.93005 -9.92964 -9.90524 -9.90438 -9.90234 -9.89635 -7.68682 -5.71003 -5.70475 -5.69646 -0.96837 -0.95721 -0.86331 -0.77651 -0.71235 -0.67972 -0.66854 -0.65609 -0.63507 -0.61631 -0.54430 -0.52834 -0.49728 -0.47440 -0.44813 -0.42929 -0.42531 -0.42015 -0.41236 -0.40847 -0.39375 -0.37098 -0.36730 -0.36648 -0.35510 -0.35009 -0.34490 -0.34002 -0.32861 -0.31330 -0.30107 -0.27527 -0.27239 -0.23473 -0.21425 -0.21078 -0.19993 -0.18492 -0.04193 -0.02179 -0.01209 0.01622 0.01803 0.05235 0.07757 0.09214 0.09670 0.09964 0.11089 0.11770 0.13847 0.13882 0.14978 0.15309 0.15942 0.16369 0.16943 0.17152 0.18091 0.19402 0.19845 0.21172 0.21632 0.23011 0.23277 0.25529 0.26013 0.26166 0.26877 0.28057 0.29014 0.29634 0.30288 0.30905 0.31473 0.33372 0.35105 0.35942 0.36364 0.37333 0.37682 0.39420 0.40001 0.40750 0.41185 0.41947 0.43141 0.43879 0.44280 0.45440 0.47721 0.49861 0.50950 0.52002 0.56634 0.56844 0.59784 0.60362 0.62157 0.62697 0.65194 0.67594 0.68417 0.69772 0.72943 0.74675 0.76996 0.79119 0.80781 0.82075 0.85236 0.86088 0.88082 0.89925 0.92079 0.93959 0.96797 0.98525 0.99899 1.02098 1.04293 1.04580 1.05491 1.06317 1.08780 1.10014 1.10493 1.13687 1.14669 1.16738 1.20823 1.22666 1.28050 1.32117 1.38155 1.47632 1.65438 1.78293 5.14659 5.19060 5.29846 7.48343 22.28858 22.38292 22.51381 22.52064 22.53985 22.56189 22.58128 22.65689 22.68175 22.78297 31.47674 41.54005 41.55930 191.74241 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 S O O N C C C C C C C C C C H H H H H H H H H H H H H 0.141848 -0.258290 -0.226848 -0.107716 -0.293705 0.361281 -0.148878 -0.344838 0.017904 -0.263432 -0.228076 -0.608171 -0.619225 -0.536981 0.265095 0.240067 0.229141 0.223992 0.225689 0.264143 0.240797 0.278062 0.231362 0.227998 0.222711 0.220748 0.245322 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 S O O N C C C C C C C C C C 0.141848 -0.258290 -0.226848 -0.107716 -0.293705 0.361281 0.116217 -0.104771 0.017904 -0.034290 -0.004084 0.122457 0.118197 0.151801 0.00000 2.73114062e-01 9.30329083e-01 1.12449175e-01 2.00858165e+02 1.01410425e+01 1.49571259e+02 -5.99543689e+00 -1.89973026e+00 8.39896934e+01 0.0005 0.0008 0.0015 6.0779 10.4005 10.8788 26.7931 35.1979 73.4199 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 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 26.6724 35.0442 73.4062 98.0608 104.2710 106.5781 129.1871 160.0697 168.5566 225.6890 236.6185 243.0379 280.9498 287.4868 346.3644 401.3899 414.0326 441.3138 464.1633 497.5036 541.5218 558.6192 604.5500 651.0990 665.3898 723.6606 750.0568 768.6805 838.1956 879.6325 927.5534 969.1973 985.8754 1023.4157 1047.6380 1058.7078 1078.1095 1092.8663 1111.7298 1126.4880 1138.2513 1158.0290 1175.1839 1229.3221 1239.7162 1269.0627 1346.7399 1377.6329 1419.0872 1421.0001 1439.7628 1443.3360 1463.4424 1468.6837 1470.8730 1476.6997 1478.3526 1485.7238 1493.5875 1580.4941 1595.3477 1642.3917 2959.5032 2969.2898 2974.6383 3048.0687 3049.1053 3056.3617 3099.2933 3125.1140 3125.9745 3132.2564 3153.8920 3167.7870 3183.2415 5.0574 3.9610 4.2515 3.3061 1.3383 3.6858 1.0816 3.4659 5.5061 2.7863 2.0327 2.0796 3.5333 2.5464 4.3503 5.7398 4.3998 3.6405 5.1581 5.1050 3.8925 5.5693 11.4119 5.9846 6.2961 3.0514 1.3510 5.9342 1.4536 5.0253 1.3800 1.3248 8.4990 6.3315 2.1001 1.4184 2.0231 1.2302 1.2589 1.5628 1.3800 1.3414 1.0774 3.3771 5.4908 1.4400 3.2036 10.0031 1.1792 1.6932 1.3948 1.1649 1.6599 1.0691 1.0512 1.0587 1.2319 1.0500 1.1154 6.5044 6.5238 8.8834 1.0329 1.0365 1.0369 1.1040 1.1020 1.0986 1.0995 1.0992 1.0975 1.0861 1.0908 1.0951 1.0974 0.0021 0.0029 0.0135 0.0187 0.0086 0.0247 0.0106 0.0523 0.0922 0.0836 0.0671 0.0724 0.1643 0.1240 0.3075 0.5449 0.4444 0.4177 0.6548 0.7445 0.6725 1.0240 2.4574 1.4948 1.6424 0.9415 0.4478 2.0659 0.6017 2.2909 0.6995 0.7332 4.8670 3.9072 1.3580 0.9367 1.3855 0.8657 0.9167 1.1684 1.0534 1.0599 0.8766 3.0070 4.9720 1.3664 3.4233 11.1854 1.3991 2.0144 1.7035 1.4298 2.0945 1.3587 1.3400 1.3602 1.5862 1.3655 1.4660 9.5729 9.7827 14.1183 5.3300 5.3840 5.4056 6.0432 6.0366 6.0464 6.2226 6.3251 6.3187 6.2781 6.3930 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